CID int64 1 171M | Title stringlengths 2 898 | MolecularFormula stringlengths 1 40 | IUPACName stringlengths 3 2.71k ⌀ | InChI stringlengths 10 3.8k | SMILES stringlengths 1 1.71k | Synonyms stringlengths 2 228k |
|---|---|---|---|---|---|---|
169,492,086 | Flavichalasine F | C25H39NO5 | (1S,4R,5R,6R,9E,11S,14S,15R,16S)-5,6-dihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione | InChI=1S/C25H39NO5/c1-13(2)9-18-22-16(5)15(4)11-17-10-14(3)7-8-19(27)23(29)20(31-6)12-21(28)25(17,22)24(30)26-18/h10-11,13,16-20,22-23,27,29H,7-9,12H2,1-6H3,(H,26,30)/b14-10+/t16-,17+,18+,19-,20-,22+,23-,25-/m1/s1 | C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/CC[C@H]([C@H]([C@@H](CC3=O)OC)O)O)\C)C=C1C)CC(C)C | ['Flavichalasine F'] |
169,492,087 | Flavichalasine G | C24H37NO4 | (1S,5S,6R,9E,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione | InChI=1S/C24H37NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h11-13,16-20,22,26-27H,6-10H2,1-5H3,(H,25,29)/b14-11+/t16-,17+,18+,19-,20+,22+,24-/m1/s1 | C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/CC[C@H]([C@H](CCC3=O)O)O)\C)C=C1C)CC(C)C | ['Flavichalasine G'] |
169,492,088 | Flavichalasine H | C24H37NO3 | (1S,6S,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione | InChI=1S/C24H37NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)9-10-19(26)7-6-8-21(27)24(18,22)23(28)25-20/h12-14,17-20,22,26H,6-11H2,1-5H3,(H,25,28)/b15-12+/t17-,18+,19+,20+,22+,24-/m1/s1 | C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/CC[C@H](CCCC3=O)O)\C)C=C1C)CC(C)C | ['Flavichalasine H'] |
169,492,089 | Flavichalasine I | C24H35NO4 | (1S,5R,9E,11S,14S,15R,16S)-5-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione | InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h11-13,16-18,20,22,27H,6-10H2,1-5H3,(H,25,29)/b14-11+/t16-,17+,18+,20-,22+,24-/m1/s1 | C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/CCC(=O)[C@@H](CCC3=O)O)\C)C=C1C)CC(C)C | ['Flavichalasine I'] |
169,492,090 | (3-hydroxy-2,4,6-trimethylphenyl) (E)-2,4-dimethylhex-2-enoate | C17H24O3 | (3-hydroxy-2,4,6-trimethylphenyl) (E,4S)-2,4-dimethylhex-2-enoate | InChI=1S/C17H24O3/c1-7-10(2)8-13(5)17(19)20-16-12(4)9-11(3)15(18)14(16)6/h8-10,18H,7H2,1-6H3/b13-8+/t10-/m0/s1 | CC[C@H](C)/C=C(\C)/C(=O)OC1=C(C=C(C(=C1C)O)C)C | ['Asperolan', '(3-hydroxy-2,4,6-trimethylphenyl) (E)-2,4-dimethylhex-2-enoate'] |
169,492,091 | Flavichalasine J | C24H35NO5 | (1S,3R,5R,9E,11S,14S,15R,16S)-3,5-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione | InChI=1S/C24H35NO5/c1-12(2)8-17-21-15(5)14(4)10-16-9-13(3)6-7-18(26)19(27)11-20(28)22(29)24(16,21)23(30)25-17/h9-10,12,15-17,19-21,27-28H,6-8,11H2,1-5H3,(H,25,30)/b13-9+/t15-,16+,17+,19-,20-,21+,24+/m1/s1 | C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/CCC(=O)[C@@H](C[C@H](C3=O)O)O)\C)C=C1C)CC(C)C | ['Flavichalasine J'] |
169,492,092 | Flavichalasine K | C24H35NO5 | (1S,3R,5S,9E,11S,14S,15R,16S)-3,5-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione | InChI=1S/C24H35NO5/c1-12(2)8-17-21-15(5)14(4)10-16-9-13(3)6-7-18(26)19(27)11-20(28)22(29)24(16,21)23(30)25-17/h9-10,12,15-17,19-21,27-28H,6-8,11H2,1-5H3,(H,25,30)/b13-9+/t15-,16+,17+,19+,20-,21+,24+/m1/s1 | C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/CCC(=O)[C@H](C[C@H](C3=O)O)O)\C)C=C1C)CC(C)C | ['Flavichalasine K'] |
169,492,093 | Flavichalasine L | C25H37NO5 | (1S,3R,6R,9E,11S,14S,15R,16S)-6-hydroxy-3-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione | InChI=1S/C25H37NO5/c1-13(2)9-18-22-16(5)15(4)11-17-10-14(3)7-8-19(27)20(28)12-21(31-6)23(29)25(17,22)24(30)26-18/h10-11,13,16-19,21-22,27H,7-9,12H2,1-6H3,(H,26,30)/b14-10+/t16-,17+,18+,19-,21-,22+,25+/m1/s1 | C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/CC[C@H](C(=O)C[C@H](C3=O)OC)O)\C)C=C1C)CC(C)C | ['Flavichalasine L'] |
169,492,094 | Flavichalasine M | C24H35NO5 | (1S,3R,6R,9E,11S,14S,15R,16S)-3,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione | InChI=1S/C24H35NO5/c1-12(2)8-17-21-15(5)14(4)10-16-9-13(3)6-7-18(26)19(27)11-20(28)22(29)24(16,21)23(30)25-17/h9-10,12,15-18,20-21,26,28H,6-8,11H2,1-5H3,(H,25,30)/b13-9+/t15-,16+,17+,18-,20-,21+,24+/m1/s1 | C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/CC[C@H](C(=O)C[C@H](C3=O)O)O)\C)C=C1C)CC(C)C | ['Flavichalasine M'] |
169,492,095 | (6E,30E,42E,44E)-50-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,14,16,20,22,24,28,32,34,38,40,46-tetradecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-(4-methylhexyl)-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one | C73H133NO21 | 50-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,14,16,20,22,24,28,32,34,38,40,46-tetradecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-(4-methylhexyl)-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one | InChI=1S/C73H133NO21/c1-14-42(2)21-17-23-52-35-45(5)64(86)38-55(77)26-19-29-59(81)47(7)58(80)27-16-15-22-44(4)69(88)49(9)65-40-66(94-72-71(90)68(74(12)13)70(89)51(11)93-72)50(10)73(91,95-65)41-67(87)92-46(6)32-33-56(78)36-53(75)24-18-28-60(82)48(8)61(83)34-31-43(3)63(85)39-57(79)37-54(76)25-20-30-62(52)84/h15-16,22,32-... | CCC(C)CCCC1C=C(C(CC(CCCC(C(C(CC=CC=C(C(C(C2CC(C(C(O2)(CC(=O)OC(C=CC(CC(CCCC(C(C(CCC(C(CC(CC(CCCC1O)O)O)O)C)O)C)O)O)O)C)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O)N(C)C)O)C)O)C)O)C)O)O)O)C | [] |
169,492,096 | Sinapigladioside | C21H27NO9S | (2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-2-[4-[(E)-2-isothiocyanatoethenyl]phenoxy]-6-methyloxane-3,4-diol | InChI=1S/C21H27NO9S/c1-11-18(31-20-17(26)19(27-2)14(23)9-28-20)15(24)16(25)21(29-11)30-13-5-3-12(4-6-13)7-8-22-10-32/h3-8,11,14-21,23-26H,9H2,1-2H3/b8-7+/t11-,14+,15-,16+,17+,18-,19-,20-,21-/m0/s1 | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)/C=C/N=C=S)O)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)OC)O | ['Sinapigladioside'] |
169,492,097 | (6E,30E,42E,44E)-50-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,14,16,20,22,24,28,32,34,38,40,46-tetradecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-(5-methylhexyl)-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one | C73H133NO21 | 50-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,14,16,20,22,24,28,32,34,38,40,46-tetradecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-(5-methylhexyl)-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one | InChI=1S/C73H133NO21/c1-42(2)21-14-16-23-52-35-45(5)64(86)38-55(77)26-19-29-59(81)47(7)58(80)27-17-15-22-44(4)69(88)49(9)65-40-66(94-72-71(90)68(74(12)13)70(89)51(11)93-72)50(10)73(91,95-65)41-67(87)92-46(6)32-33-56(78)36-53(75)24-18-28-60(82)48(8)61(83)34-31-43(3)63(85)39-57(79)37-54(76)25-20-30-62(52)84/h15,17,22,32-... | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CC3C(C(C(=CC=CCC(C(C(CCCC(CC(C(=CC(C(CCCC(CC(CC(C(CCC(C(C(CCCC(CC(C=CC(OC(=O)CC(C2C)(O3)O)C)O)O)O)C)O)C)O)O)O)O)CCCCC(C)C)C)O)O)O)C)O)C)O)C)O)N(C)C)O | [] |
169,492,098 | Lagriene | C44H74O11 | (8E,10E,14E)-6-hydroxy-4,14-dimethyl-15-[(12Z,14E)-4,6,18,20,22-pentahydroxy-10-methoxy-3,17,21-trimethyl-24-oxo-1-oxacyclotetracosa-12,14-dien-2-yl]pentadeca-8,10,14-trienoic acid | InChI=1S/C44H74O11/c1-30(17-12-8-7-9-14-19-35(45)25-31(2)23-24-43(51)52)26-42-34(5)39(48)27-36(46)20-16-22-37(54-6)21-15-11-10-13-18-32(3)38(47)28-40(49)33(4)41(50)29-44(53)55-42/h7-11,13-15,26,31-42,45-50H,12,16-25,27-29H2,1-6H3,(H,51,52)/b8-7+,13-10+,14-9+,15-11-,30-26+ | CC1C/C=C/C=C\CC(CCCC(CC(C(C(OC(=O)CC(C(C(CC1O)O)C)O)/C=C(\C)/CC/C=C/C=C/CC(CC(C)CCC(=O)O)O)C)O)O)OC | ['Lagriene'] |
169,492,099 | (6E,30E,42E,44E)-50-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,14,16,20,22,24,28,32,34,38,40,46-tetradecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-(4-methylpentyl)-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one | C72H131NO21 | 50-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,14,16,20,22,24,28,32,34,38,40,46-tetradecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-(4-methylpentyl)-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one | InChI=1S/C72H131NO21/c1-41(2)20-16-22-51-34-44(5)63(85)37-54(76)25-18-28-58(80)46(7)57(79)26-15-14-21-43(4)68(87)48(9)64-39-65(93-71-70(89)67(73(12)13)69(88)50(11)92-71)49(10)72(90,94-64)40-66(86)91-45(6)31-32-55(77)35-52(74)23-17-27-59(81)47(8)60(82)33-30-42(3)62(84)38-56(78)36-53(75)24-19-29-61(51)83/h14-15,21,31-32,... | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CC3C(C(C(=CC=CCC(C(C(CCCC(CC(C(=CC(C(CCCC(CC(CC(C(CCC(C(C(CCCC(CC(C=CC(OC(=O)CC(C2C)(O3)O)C)O)O)O)C)O)C)O)O)O)O)CCCC(C)C)C)O)O)O)C)O)C)O)C)O)N(C)C)O | [] |
169,492,100 | (6E,30E,42E,44E)-50-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-29-hexyl-1,8,10,14,16,20,22,24,28,32,34,38,40,46-tetradecahydroxy-5,15,19,31,39,45,47,51-octamethyl-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one | C72H131NO21 | 50-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-29-hexyl-1,8,10,14,16,20,22,24,28,32,34,38,40,46-tetradecahydroxy-5,15,19,31,39,45,47,51-octamethyl-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one | InChI=1S/C72H131NO21/c1-13-14-15-16-23-51-35-44(4)63(85)38-54(76)26-20-29-58(80)46(6)57(79)27-18-17-22-43(3)68(87)48(8)64-40-65(93-71-70(89)67(73(11)12)69(88)50(10)92-71)49(9)72(90,94-64)41-66(86)91-45(5)32-33-55(77)36-52(74)24-19-28-59(81)47(7)60(82)34-31-42(2)62(84)39-56(78)37-53(75)25-21-30-61(51)83/h17-18,22,32-33,... | CCCCCCC1C=C(C(CC(CCCC(C(C(CC=CC=C(C(C(C2CC(C(C(O2)(CC(=O)OC(C=CC(CC(CCCC(C(C(CCC(C(CC(CC(CCCC1O)O)O)O)C)O)C)O)O)O)C)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O)N(C)C)O)C)O)C)O)C)O)O)O)C | [] |
169,492,101 | Fusatinic acid | C10H7N5O2 | 1-(7H-purin-6-yl)pyrrole-3-carboxylic acid | InChI=1S/C10H7N5O2/c16-10(17)6-1-2-15(3-6)9-7-8(12-4-11-7)13-5-14-9/h1-5H,(H,16,17)(H,11,12,13,14) | C1=CN(C=C1C(=O)O)C2=NC=NC3=C2NC=N3 | ['Fusatinic acid'] |
169,492,102 | 8-Oxo-fusatin | C10H9N5O | 6-(3-methylpyrrol-1-yl)-7,9-dihydropurin-8-one | InChI=1S/C10H9N5O/c1-6-2-3-15(4-6)9-7-8(11-5-12-9)14-10(16)13-7/h2-5H,1H3,(H2,11,12,13,14,16) | CC1=CN(C=C1)C2=NC=NC3=C2NC(=O)N3 | ['8-oxo-fusatin'] |
169,492,103 | 2-hydroxy-5-[(4-hydroxy-6-oxopyran-2-yl)methyl]-2-(2-oxopropyl)-3H-chromen-4-one | C18H16O7 | (2S)-2-hydroxy-5-[(4-hydroxy-6-oxopyran-2-yl)methyl]-2-(2-oxopropyl)-3H-chromen-4-one | InChI=1S/C18H16O7/c1-10(19)8-18(23)9-14(21)17-11(3-2-4-15(17)25-18)5-13-6-12(20)7-16(22)24-13/h2-4,6-7,20,23H,5,8-9H2,1H3/t18-/m0/s1 | CC(=O)C[C@]1(CC(=O)C2=C(C=CC=C2O1)CC3=CC(=CC(=O)O3)O)O | ['Huanglongmycin C', '2-hydroxy-5-[(4-hydroxy-6-oxopyran-2-yl)methyl]-2-(2-oxopropyl)-3H-chromen-4-one'] |
169,492,104 | (3R)-3,5,10-trihydroxy-3-methyl-9-[(2R,5S,6R)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]-2,4-dihydrotetracene-1,6,11-trione | C31H30O10 | (3R)-3,5,10-trihydroxy-3-methyl-9-[(2R,5S,6R)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]-2,4-dihydrotetracene-1,6,11-trione | InChI=1S/C31H30O10/c1-13-20(32)6-9-24(40-13)41-22-7-8-23(39-14(22)2)15-4-5-16-25(27(15)34)29(36)18-10-17-19(30(37)26(18)28(16)35)11-31(3,38)12-21(17)33/h4-6,9-10,13-14,22-24,34,37-38H,7-8,11-12H2,1-3H3/t13-,14+,22-,23+,24-,31+/m0/s1 | C[C@@H]1[C@H](CC[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=C5C(=C4O)C[C@@](CC5=O)(C)O)O)O[C@H]6C=CC(=O)[C@@H](O6)C | [] |
169,492,105 | Melanocin E | C19H16N2O5 | N-[3-formamido-6,7-dihydroxy-4-(4-methoxyphenyl)naphthalen-2-yl]formamide | InChI=1S/C19H16N2O5/c1-26-13-4-2-11(3-5-13)18-14-8-17(25)16(24)7-12(14)6-15(20-9-22)19(18)21-10-23/h2-10,24-25H,1H3,(H,20,22)(H,21,23) | COC1=CC=C(C=C1)C2=C3C=C(C(=CC3=CC(=C2NC=O)NC=O)O)O | ['Melanocin E'] |
169,492,106 | Melanocin F | C18H18N2O5S | [4-[[5-[(4-methoxyphenyl)methyl]-1H-imidazol-4-yl]methyl]phenyl] hydrogen sulfate | InChI=1S/C18H18N2O5S/c1-24-15-6-2-13(3-7-15)10-17-18(20-12-19-17)11-14-4-8-16(9-5-14)25-26(21,22)23/h2-9,12H,10-11H2,1H3,(H,19,20)(H,21,22,23) | COC1=CC=C(C=C1)CC2=C(N=CN2)CC3=CC=C(C=C3)OS(=O)(=O)O | ['Melanocin F'] |
169,492,107 | Thanamycin | C54H87ClN12O22 | 2-[(9Z)-24-(3-aminopropyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-27-(3,4-dihydroxyhexadecanoylamino)-9-ethylidene-24-hydroxy-12-(1-hydroxyethyl)-18-(2-hydroxyethyl)-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid | InChI=1S/C54H87ClN12O22/c1-4-6-7-8-9-10-11-12-13-14-16-35(70)36(71)23-38(73)59-34-26-89-52(86)41(37(72)24-55)65-50(83)42(43(76)51(84)85)66-44(77)30(5-2)60-49(82)40(28(3)69)64-47(80)32(21-29-25-57-27-58-29)62-45(78)31(17-20-68)61-46(79)33(22-39(74)75)63-53(87)54(88,18-15-19-56)67-48(34)81/h5,25,27-28,31-37,40-43,68-72,7... | CCCCCCCCCCCCC(C(CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)/C(=C/C)/NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)(CCCN)O)CC(=O)O)CCO)CC2=CN=CN2)C(C)O)C(C(=O)O)O)C(CCl)O)O)O | ['Thanamycin'] |
169,492,108 | (2R,5S)-5-(4-aminobutanoylamino)-2-[(2S)-butan-2-yl]-N-[(2R)-3-hydroxy-1-[[(2R)-1-[[(2R)-3-hydroxy-1-[[(2R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-oxohexanamide | C37H69N7O10 | (2R,5S)-5-(4-aminobutanoylamino)-2-[(2S)-butan-2-yl]-N-[(2R)-3-hydroxy-1-[[(2R)-1-[[(2R)-3-hydroxy-1-[[(2R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-oxohexanamide | InChI=1S/C37H69N7O10/c1-10-23(8)26(16-30(48)24(9)39-31(49)12-11-13-38)33(50)42-29(19-47)36(53)44-32(22(6)7)37(54)43-28(18-46)35(52)41-27(15-21(4)5)34(51)40-25(17-45)14-20(2)3/h20-29,32,45-47H,10-19,38H2,1-9H3,(H,39,49)(H,40,51)(H,41,52)(H,42,50)(H,43,54)(H,44,53)/t23-,24-,25-,26+,27+,28+,29+,32+/m0/s1 | CC[C@H](C)[C@@H](CC(=O)[C@H](C)NC(=O)CCCN)C(=O)N[C@H](CO)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)CO | [] |
169,492,109 | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (E)-3-[2-[(E)-3-[[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15,21-tri(propan-2-yl)-1-oxa-4,7,10,13,16,1... | C67H96N10O24 | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (E)-3-[2-[(E)-3-[[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15,21-tri(propan-2-yl)-1-oxa-4,7,10,13,16,1... | InChI=1S/C67H96N10O24/c1-31(2)24-40-65(96)97-35(9)52(73-45(81)22-20-37-18-14-15-19-38(37)21-23-48(84)100-67-58(56(88)54(86)43(30-79)99-67)101-66-57(89)55(87)53(85)42(29-78)98-66)63(94)71-39(26-44(68)80)59(90)76-51(34(7)8)64(95)77(10)41(25-36-16-12-11-13-17-36)60(91)75-49(32(3)4)61(92)70-27-46(82)69-28-47(83)74-50(33(5)... | C[C@@H]1[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)C(C)C)C(C)C)CC2=CC=CC=C2)C)C(C)C)CC(=O)N)NC(=O)/C=C/C3=CC=CC=C3/C=C/C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O | [] |
169,492,110 | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (E)-3-[2-[(E)-3-[[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-21-[(2R)-butan-2-yl]-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15-di(propan-2-yl)-1-o... | C68H98N10O24 | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (E)-3-[2-[(E)-3-[[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-21-[(2R)-butan-2-yl]-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15-di(propan-2-yl)-1-o... | InChI=1S/C68H98N10O24/c1-11-35(8)52-65(96)78(10)42(26-37-17-13-12-14-18-37)61(92)76-50(33(4)5)62(93)71-28-47(83)70-29-48(84)75-51(34(6)7)63(94)73-41(25-32(2)3)66(97)98-36(9)53(64(95)72-40(27-45(69)81)60(91)77-52)74-46(82)23-21-38-19-15-16-20-39(38)22-24-49(85)101-68-59(57(89)55(87)44(31-80)100-68)102-67-58(90)56(88)54(... | CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O[C@@H]([C@H](C(=O)N[C@@H](C(=O)N1)CC(=O)N)NC(=O)/C=C/C2=CC=CC=C2/C=C/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)C)CC(C)C)C(C)C)C(C)C)CC5=CC=CC=C5)C | [] |
169,492,111 | (E)-3-[2-[(E)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]phenyl]-N-[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15,21-tri(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-... | C63H91N11O18 | (E)-3-[2-[(E)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]phenyl]-N-[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15,21-tri(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-... | InChI=1S/C63H91N11O18/c1-32(2)26-42-62(89)91-36(9)52(70-46(78)24-23-40-21-16-15-20-39(40)22-17-25-90-63-53(67-37(10)76)55(82)54(81)44(31-75)92-63)60(87)68-41(28-45(64)77)56(83)73-51(35(7)8)61(88)74(11)43(27-38-18-13-12-14-19-38)57(84)72-49(33(3)4)58(85)66-29-47(79)65-30-48(80)71-50(34(5)6)59(86)69-42/h12-24,32-36,41-44... | C[C@@H]1[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)C(C)C)C(C)C)CC2=CC=CC=C2)C)C(C)C)CC(=O)N)NC(=O)/C=C/C3=CC=CC=C3/C=C/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C | [] |
169,492,112 | Methyl 1-(2,4-dimethoxyanilino)-2-methoxy-5-oxopyrrolidine-2-carboxylate | C15H20N2O6 | methyl (2S)-1-(2,4-dimethoxyanilino)-2-methoxy-5-oxopyrrolidine-2-carboxylate | InChI=1S/C15H20N2O6/c1-20-10-5-6-11(12(9-10)21-2)16-17-13(18)7-8-15(17,23-4)14(19)22-3/h5-6,9,16H,7-8H2,1-4H3/t15-/m0/s1 | COC1=CC(=C(C=C1)NN2C(=O)CC[C@@]2(C(=O)OC)OC)OC | ['Peniproline A', 'methyl 1-(2,4-dimethoxyanilino)-2-methoxy-5-oxopyrrolidine-2-carboxylate'] |
169,492,113 | (E)-3-[2-[(E)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]phenyl]-N-[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-21-[(2R)-butan-2-yl]-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octaz... | C64H93N11O18 | (E)-3-[2-[(E)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]phenyl]-N-[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-21-[(2R)-butan-2-yl]-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octaz... | InChI=1S/C64H93N11O18/c1-12-36(8)52-62(89)75(11)44(28-39-19-14-13-15-20-39)58(85)73-50(34(4)5)59(86)67-30-48(80)66-31-49(81)72-51(35(6)7)60(87)70-43(27-33(2)3)63(90)92-37(9)53(61(88)69-42(29-46(65)78)57(84)74-52)71-47(79)25-24-41-22-17-16-21-40(41)23-18-26-91-64-54(68-38(10)77)56(83)55(82)45(32-76)93-64/h13-25,33-37,42... | CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O[C@@H]([C@H](C(=O)N[C@@H](C(=O)N1)CC(=O)N)NC(=O)/C=C/C2=CC=CC=C2/C=C/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)C)CC(C)C)C(C)C)C(C)C)CC4=CC=CC=C4)C | [] |
169,492,114 | (E)-3-[2-[(E)-3-[[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15,21-tri(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid | C55H76N10O14 | (E)-3-[2-[(E)-3-[[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15,21-tri(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid | InChI=1S/C55H76N10O14/c1-29(2)24-38-55(78)79-33(9)48(61-41(67)22-20-35-18-14-15-19-36(35)21-23-44(70)71)53(76)59-37(26-40(56)66)49(72)64-47(32(7)8)54(77)65(10)39(25-34-16-12-11-13-17-34)50(73)63-45(30(3)4)51(74)58-27-42(68)57-28-43(69)62-46(31(5)6)52(75)60-38/h11-23,29-33,37-39,45-48H,24-28H2,1-10H3,(H2,56,66)(H,57,68)... | C[C@@H]1[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)C(C)C)C(C)C)CC2=CC=CC=C2)C)C(C)C)CC(=O)N)NC(=O)/C=C/C3=CC=CC=C3/C=C/C(=O)O | [] |
169,492,115 | (E)-3-[2-[(E)-3-[[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-21-[(2R)-butan-2-yl]-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid | C56H78N10O14 | (E)-3-[2-[(E)-3-[[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-21-[(2R)-butan-2-yl]-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid | InChI=1S/C56H78N10O14/c1-11-33(8)48-55(78)66(10)40(26-35-17-13-12-14-18-35)51(74)64-46(31(4)5)52(75)59-28-43(69)58-29-44(70)63-47(32(6)7)53(76)61-39(25-30(2)3)56(79)80-34(9)49(54(77)60-38(27-41(57)67)50(73)65-48)62-42(68)23-21-36-19-15-16-20-37(36)22-24-45(71)72/h12-24,30-34,38-40,46-49H,11,25-29H2,1-10H3,(H2,57,67)(H,... | CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O[C@@H]([C@H](C(=O)N[C@@H](C(=O)N1)CC(=O)N)NC(=O)/C=C/C2=CC=CC=C2/C=C/C(=O)O)C)CC(C)C)C(C)C)C(C)C)CC3=CC=CC=C3)C | [] |
169,492,116 | (E)-N-[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15,21-tri(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enamide | C55H78N10O13 | (E)-N-[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15,21-tri(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enamide | InChI=1S/C55H78N10O13/c1-30(2)25-39-55(77)78-34(9)48(61-42(68)23-22-37-20-15-14-19-36(37)21-16-24-66)53(75)59-38(27-41(56)67)49(71)64-47(33(7)8)54(76)65(10)40(26-35-17-12-11-13-18-35)50(72)63-45(31(3)4)51(73)58-28-43(69)57-29-44(70)62-46(32(5)6)52(74)60-39/h11-23,30-34,38-40,45-48,66H,24-29H2,1-10H3,(H2,56,67)(H,57,69)... | C[C@@H]1[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)C(C)C)C(C)C)CC2=CC=CC=C2)C)C(C)C)CC(=O)N)NC(=O)/C=C/C3=CC=CC=C3/C=C/CO | [] |
169,492,117 | (E)-N-[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-21-[(2R)-butan-2-yl]-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enamide | C56H80N10O13 | (E)-N-[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-21-[(2R)-butan-2-yl]-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enamide | InChI=1S/C56H80N10O13/c1-11-34(8)48-55(77)66(10)41(27-36-18-13-12-14-19-36)51(73)64-46(32(4)5)52(74)59-29-44(70)58-30-45(71)63-47(33(6)7)53(75)61-40(26-31(2)3)56(78)79-35(9)49(54(76)60-39(28-42(57)68)50(72)65-48)62-43(69)24-23-38-21-16-15-20-37(38)22-17-25-67/h12-24,31-35,39-41,46-49,67H,11,25-30H2,1-10H3,(H2,57,68)(H,... | CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O[C@@H]([C@H](C(=O)N[C@@H](C(=O)N1)CC(=O)N)NC(=O)/C=C/C2=CC=CC=C2/C=C/CO)C)CC(C)C)C(C)C)C(C)C)CC3=CC=CC=C3)C | [] |
169,492,118 | (E)-N-[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15,21-tri(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-[2-[(E)-3-oxoprop-1-enyl]phenyl]prop-2-enamide | C55H76N10O13 | (E)-N-[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15,21-tri(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-[2-[(E)-3-oxoprop-1-enyl]phenyl]prop-2-enamide | InChI=1S/C55H76N10O13/c1-30(2)25-39-55(77)78-34(9)48(61-42(68)23-22-37-20-15-14-19-36(37)21-16-24-66)53(75)59-38(27-41(56)67)49(71)64-47(33(7)8)54(76)65(10)40(26-35-17-12-11-13-18-35)50(72)63-45(31(3)4)51(73)58-28-43(69)57-29-44(70)62-46(32(5)6)52(74)60-39/h11-24,30-34,38-40,45-48H,25-29H2,1-10H3,(H2,56,67)(H,57,69)(H,... | C[C@@H]1[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)C(C)C)C(C)C)CC2=CC=CC=C2)C)C(C)C)CC(=O)N)NC(=O)/C=C/C3=CC=CC=C3/C=C/C=O | [] |
169,492,119 | (E)-N-[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-21-[(2R)-butan-2-yl]-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-[2-[(E)-3-oxoprop-1-enyl]phenyl]prop-2-enamide | C56H78N10O13 | (E)-N-[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-21-[(2R)-butan-2-yl]-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-[2-[(E)-3-oxoprop-1-enyl]phenyl]prop-2-enamide | InChI=1S/C56H78N10O13/c1-11-34(8)48-55(77)66(10)41(27-36-18-13-12-14-19-36)51(73)64-46(32(4)5)52(74)59-29-44(70)58-30-45(71)63-47(33(6)7)53(75)61-40(26-31(2)3)56(78)79-35(9)49(54(76)60-39(28-42(57)68)50(72)65-48)62-43(69)24-23-38-21-16-15-20-37(38)22-17-25-67/h12-25,31-35,39-41,46-49H,11,26-30H2,1-10H3,(H2,57,68)(H,58,... | CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O[C@@H]([C@H](C(=O)N[C@@H](C(=O)N1)CC(=O)N)NC(=O)/C=C/C2=CC=CC=C2/C=C/C=O)C)CC(C)C)C(C)C)C(C)C)CC3=CC=CC=C3)C | [] |
169,492,120 | (E)-N-[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15,21-tri(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-[2-[(E)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(... | C67H98N10O23 | (E)-N-[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15,21-tri(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-[2-[(E)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(... | InChI=1S/C67H98N10O23/c1-32(2)25-41-65(95)97-36(9)52(73-46(81)23-22-39-20-15-14-19-38(39)21-16-24-96-67-58(56(87)54(85)44(31-79)99-67)100-66-57(88)55(86)53(84)43(30-78)98-66)63(93)71-40(27-45(68)80)59(89)76-51(35(7)8)64(94)77(10)42(26-37-17-12-11-13-18-37)60(90)75-49(33(3)4)61(91)70-28-47(82)69-29-48(83)74-50(34(5)6)62... | C[C@@H]1[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)C(C)C)C(C)C)CC2=CC=CC=C2)C)C(C)C)CC(=O)N)NC(=O)/C=C/C3=CC=CC=C3/C=C/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O | [] |
169,492,121 | (E)-N-[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-21-[(2R)-butan-2-yl]-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-[2-[(E)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4... | C68H100N10O23 | (E)-N-[(3S,6R,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-21-[(2R)-butan-2-yl]-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-[2-[(E)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4... | InChI=1S/C68H100N10O23/c1-11-36(8)52-65(95)78(10)43(27-38-18-13-12-14-19-38)61(91)76-50(34(4)5)62(92)71-29-48(83)70-30-49(84)75-51(35(6)7)63(93)73-42(26-33(2)3)66(96)98-37(9)53(64(94)72-41(28-46(69)81)60(90)77-52)74-47(82)24-23-40-21-16-15-20-39(40)22-17-25-97-68-59(57(88)55(86)45(32-80)100-68)101-67-58(89)56(87)54(85)... | CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O[C@@H]([C@H](C(=O)N[C@@H](C(=O)N1)CC(=O)N)NC(=O)/C=C/C2=CC=CC=C2/C=C/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)CC(C)C)C(C)C)C(C)C)CC5=CC=CC=C5)C | [] |
169,492,122 | Efomycin K | C40H60O10 | (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione | InChI=1S/C40H60O10/c1-23(31(9)41)19-21-33(43)27(5)37(47)29(7)39-25(3)15-11-13-18-36(46)50-40(26(4)16-12-14-17-35(45)49-39)30(8)38(48)28(6)34(44)22-20-24(2)32(10)42/h11-32,37-42,47-48H,1-10H3/b15-11+,16-12+,17-14+,18-13+,21-19+,22-20+/t23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,37-,38-,39-,40-/m0/s1 | C[C@@H]\1[C@H](OC(=O)/C=C/C=C/[C@@H]([C@H](OC(=O)/C=C/C=C1)[C@H]([C@@H](O)[C@@H](C(=O)/C=C/[C@@H]([C@H](O)C)C)C)C)C)[C@H]([C@@H](O)[C@@H](C(=O)/C=C/[C@@H]([C@H](O)C)C)C)C | ['Efomycin K'] |
169,492,123 | Efomycin L | C41H62O10 | (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-16-[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione | InChI=1S/C41H62O10/c1-11-33(32(10)43)21-23-35(45)28(6)39(49)30(8)41-26(4)17-13-15-18-36(46)50-40(25(3)16-12-14-19-37(47)51-41)29(7)38(48)27(5)34(44)22-20-24(2)31(9)42/h12-33,38-43,48-49H,11H2,1-10H3/b16-12+,17-13+,18-15+,19-14+,22-20+,23-21+/t24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,38-,39-,40-,41-/m0/s1 | CC[C@@H](/C=C/C(=O)[C@@H](C)[C@@H]([C@H](C)[C@@H]1[C@H](/C=C/C=C/C(=O)O[C@@H]([C@H](/C=C/C=C/C(=O)O1)C)[C@@H](C)[C@H]([C@H](C)C(=O)/C=C/[C@H](C)[C@@H](C)O)O)C)O)[C@@H](C)O | ['Efomycin L'] |
169,492,124 | (2S)-2-[[(1S,4S,10R,13S,19S,22S,25S,29R,30S,33S,43S)-30-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-benzyl-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,12,20,23,32,35,40,44,46-n... | C83H112N18O21 | (2S)-2-[[(1S,4S,10R,13S,19S,22S,25S,29R,30S,33S,43S)-30-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-benzyl-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,12,20,23,32,35,40,44,46-n... | InChI=1S/C83H112N18O21/c1-42(2)34-57-73(110)91-54-29-30-65(104)121-41-62-78(115)96-61(76(113)94-57)39-66(105)122-44(5)68(100-77(114)59(37-47-40-89-52-21-10-9-18-49(47)52)97-79(116)63-24-15-33-101(63)81(118)67(84)43(3)4)80(117)98-58(36-46-25-27-48(102)28-26-46)74(111)90-53(71(108)93-56(35-45-16-7-6-8-17-45)69(106)50-19-... | C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H]3CCC(=O)OC[C@@H](C(=O)N[C@@H](CC(=O)O1)C(=O)N[C@H](C(=O)N3)CC(C)C)NC(=O)[C@@H]4CCCC4C(=O)[C@@H](NC2=O)CC5=CC=CC=C5)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC6=CC=C(C=C6)O)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@@H]9CCCN9C(=O)[C@H](C(C)C)N | [] |
169,492,125 | (4S)-4-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,4S,10R,13S,19S,22S,25S,29R,30S,33S,43S)-4-benzyl-43-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,12,20,23,32,35,40,44,46-nonazatetracyclo[17.16.10.213... | C88H119N19O24 | (4S)-4-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,4S,10R,13S,19S,22S,25S,29R,30S,33S,43S)-4-benzyl-43-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,12,20,23,32,35,40,44,46-nonazatetracyclo[17.16.10.213... | InChI=1S/C88H119N19O24/c1-44(2)36-60-78(119)96-57-30-32-69(112)130-43-65-83(124)101-64(81(122)99-60)41-70(113)131-46(5)72(106-82(123)62(39-49-42-94-55-21-10-9-18-51(49)55)102-84(125)66-24-15-35-107(66)86(127)71(45(3)4)105-75(116)54(89)29-31-68(110)111)85(126)103-61(38-48-25-27-50(108)28-26-48)79(120)95-56(76(117)98-59(... | C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H]3CCC(=O)OC[C@@H](C(=O)N[C@@H](CC(=O)O1)C(=O)N[C@H](C(=O)N3)CC(C)C)NC(=O)[C@@H]4CCCC4C(=O)[C@@H](NC2=O)CC5=CC=CC=C5)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC6=CC=C(C=C6)O)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@@H]9CCCN9C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)N | [] |
169,492,126 | (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,4S,10R,13S,19S,22S,25S,29R,30S,33S,43S)-4-benzyl-43-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,12,20,23,32,35,4... | C92H126N20O26 | (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,4S,10R,13S,19S,22S,25S,29R,30S,33S,43S)-4-benzyl-43-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,12,20,23,32,35,4... | InChI=1S/C92H126N20O26/c1-45(2)37-62-81(125)100-59-31-33-71(118)137-44-67-86(130)106-66(84(128)104-62)42-72(119)138-48(6)75(111-85(129)64(40-51-43-98-56-22-11-10-19-53(51)56)107-87(131)68-25-16-36-112(68)90(134)74(46(3)4)110-80(124)58(30-32-70(116)117)101-88(132)73(93)47(5)113)89(133)108-63(39-50-26-28-52(114)29-27-50)... | C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H]3CCC(=O)OC[C@@H](C(=O)N[C@@H](CC(=O)O1)C(=O)N[C@H](C(=O)N3)CC(C)C)NC(=O)[C@@H]4CCCC4C(=O)[C@@H](NC2=O)CC5=CC=CC=C5)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC6=CC=C(C=C6)O)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@@H]9CCCN9C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(... | [] |
169,492,127 | (4S)-4-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,4S,10R,13S,19S,22S,25S,29R,30S,33S,43S)-4-benzyl-43-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3... | C94H129N21O27 | (4S)-4-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,4S,10R,13S,19S,22S,25S,29R,30S,33S,43S)-4-benzyl-43-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3... | InChI=1S/C94H129N21O27/c1-46(2)37-63-83(129)102-60-31-33-73(122)141-45-68-88(134)108-67(86(132)106-63)42-74(123)142-49(6)77(114-87(133)65(40-52-44-100-57-22-11-10-19-54(52)57)109-89(135)69-25-16-36-115(69)92(138)75(47(3)4)113-82(128)59(30-32-72(120)121)103-90(136)76(48(5)116)112-71(119)43-95)91(137)110-64(39-51-26-28-5... | C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H]3CCC(=O)OC[C@@H](C(=O)N[C@@H](CC(=O)O1)C(=O)N[C@H](C(=O)N3)CC(C)C)NC(=O)[C@@H]4CCCC4C(=O)[C@@H](NC2=O)CC5=CC=CC=C5)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC6=CC=C(C=C6)O)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@@H]9CCCN9C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(... | [] |
169,492,128 | (4S)-4-amino-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,4S,10R,13S,19S,22S,25S,29R,30S,33S,43S)-4-benzyl-43-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,12,20,23,32,35,40,44,46-nona... | C99H136N22O30 | (4S)-4-amino-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,4S,10R,13S,19S,22S,25S,29R,30S,33S,43S)-4-benzyl-43-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,12,20,23,32,35,40,44,46-nona... | InChI=1S/C99H136N22O30/c1-48(2)39-66-88(138)108-63-32-35-77(130)150-47-71-93(143)114-70(91(141)112-66)44-78(131)151-51(6)81(120-92(142)68(42-54-45-105-60-22-11-10-19-56(54)60)115-94(144)72-25-16-38-121(72)97(147)79(49(3)4)119-87(137)62(31-34-76(128)129)109-95(145)80(50(5)122)118-74(125)46-106-84(134)59(100)30-33-75(126... | C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H]3CCC(=O)OC[C@@H](C(=O)N[C@@H](CC(=O)O1)C(=O)N[C@H](C(=O)N3)CC(C)C)NC(=O)[C@@H]4CCCC4C(=O)[C@@H](NC2=O)CC5=CC=CC=C5)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC6=CC=C(C=C6)O)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@@H]9CCCN9C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(... | [] |
169,492,129 | (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,4S,10R,13S,19S,22S,25S,29R,30S,33S,43S)-4-benzyl-43-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28... | C103H143N23O32 | (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,4S,10R,13S,19S,22S,25S,29R,30S,33S,43S)-4-benzyl-43-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28... | InChI=1S/C103H143N23O32/c1-49(2)40-68-91(144)112-65-33-36-79(136)157-48-73-96(149)119-72(94(147)117-68)45-80(137)158-53(7)84(100(153)121-69(42-55-27-29-57(129)30-28-55)92(145)111-62(88(141)116-67(41-54-18-9-8-10-19-54)85(138)59-21-15-22-60(59)86(139)122-73)24-13-14-37-107-75(130)44-71(118-89(65)142)93(146)115-66(102(15... | C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H]3CCC(=O)OC[C@@H](C(=O)N[C@@H](CC(=O)O1)C(=O)N[C@H](C(=O)N3)CC(C)C)NC(=O)[C@@H]4CCCC4C(=O)[C@@H](NC2=O)CC5=CC=CC=C5)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC6=CC=C(C=C6)O)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@@H]9CCCN9C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(... | [] |
169,492,130 | (4S)-4-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,4S,10R,13S,19S,22S,25S,29R,30S,33S,43S)-4-benzyl-43-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34... | C106H148N24O33 | (4S)-4-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,4S,10R,13S,19S,22S,25S,29R,30S,33S,43S)-4-benzyl-43-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34... | InChI=1S/C106H148N24O33/c1-50(2)41-70-94(149)115-67-34-37-81(140)162-49-75-99(154)122-74(97(152)120-70)46-82(141)163-55(8)86(103(158)124-71(43-57-28-30-59(133)31-29-57)95(150)114-64(91(146)119-69(42-56-19-10-9-11-20-56)87(142)61-22-16-23-62(61)89(144)125-75)25-14-15-38-110-77(134)45-73(121-92(67)147)96(151)118-68(105(1... | C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H]3CCC(=O)OC[C@@H](C(=O)N[C@@H](CC(=O)O1)C(=O)N[C@H](C(=O)N3)CC(C)C)NC(=O)[C@@H]4CCCC4C(=O)[C@@H](NC2=O)CC5=CC=CC=C5)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC6=CC=C(C=C6)O)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@@H]9CCCN9C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(... | [] |
169,492,131 | (2E,4E,6E)-6,8-dimethyldeca-2,4,6-trienoic Acid | C12H18O2 | (2E,4E,6E,8S)-6,8-dimethyldeca-2,4,6-trienoic acid | InChI=1S/C12H18O2/c1-4-10(2)9-11(3)7-5-6-8-12(13)14/h5-10H,4H2,1-3H3,(H,13,14)/b7-5+,8-6+,11-9+/t10-/m0/s1 | CC[C@H](C)/C=C(\C)/C=C/C=C/C(=O)O | ['(2E,4E,6E)-6,8-dimethyldeca-2,4,6-trienoic Acid'] |
169,492,132 | Endopyrrole A | C50H67N9O13 | N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(3S,6S,9R,12S,13R)-9-(hydroxymethyl)-3,6-bis[(4-hydroxyphenyl)methyl]-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1H-pyrrole-2-carboxamide | InChI=1S/C50H67N9O13/c1-25(2)38(55-45(66)37-11-9-21-59(37)49(70)40(27(5)6)57-42(63)33-10-8-20-51-33)46(67)56-39(26(3)4)47(68)58-41-28(7)72-50(71)35(23-30-14-18-32(62)19-15-30)53-43(64)34(22-29-12-16-31(61)17-13-29)52-44(65)36(24-60)54-48(41)69/h8,10,12-20,25-28,34-41,51,60-62H,9,11,21-24H2,1-7H3,(H,52,65)(H,53,64)(H,54... | C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC2=CC=C(C=C2)O)CC3=CC=C(C=C3)O)CO)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)C5=CC=CN5 | ['Endopyrrole A'] |
169,492,133 | Endopyrrole B | C41H60N8O12 | (2S)-2-[[(2R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(1H-pyrrole-2-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid | InChI=1S/C41H60N8O12/c1-20(2)30(45-36(55)29-11-9-17-49(29)40(59)32(22(5)6)47-34(53)26-10-8-16-42-26)37(56)46-31(21(3)4)38(57)48-33(23(7)51)39(58)44-28(19-50)35(54)43-27(41(60)61)18-24-12-14-25(52)15-13-24/h8,10,12-16,20-23,27-33,42,50-52H,9,11,17-19H2,1-7H3,(H,43,54)(H,44,58)(H,45,55)(H,46,56)(H,47,53)(H,48,57)(H,60,61... | C[C@H]([C@@H](C(=O)N[C@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)C3=CC=CN3)O | ['Endopyrrole B'] |
169,492,134 | Varicidin A | C21H29NO5 | (1R,2R,4aS,8aS)-1-[[(5S)-5-[(2S)-butan-2-yl]-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid | InChI=1S/C21H29NO5/c1-4-11(2)17-19(24)16(20(25)22(17)3)18(23)15-13-8-6-5-7-12(13)9-10-14(15)21(26)27/h9-15,17,23H,4-8H2,1-3H3,(H,26,27)/t11-,12-,13-,14+,15+,17-/m0/s1 | CC[C@H](C)[C@H]1C(=O)C(=C([C@@H]2[C@H]3CCCC[C@H]3C=C[C@H]2C(=O)O)O)C(=O)N1C | ['Varicidin A'] |
169,492,135 | Varicidin B | C20H27NO5 | (1R,2R,4aS,8aS)-1-[[(5S)-5-[(2S)-butan-2-yl]-2,4-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid | InChI=1S/C20H27NO5/c1-3-10(2)16-18(23)15(19(24)21-16)17(22)14-12-7-5-4-6-11(12)8-9-13(14)20(25)26/h8-14,16,22H,3-7H2,1-2H3,(H,21,24)(H,25,26)/t10-,11-,12-,13+,14+,16-/m0/s1 | CC[C@H](C)[C@H]1C(=O)C(=C([C@@H]2[C@H]3CCCC[C@H]3C=C[C@H]2C(=O)O)O)C(=O)N1 | ['Varicidin B'] |
169,492,136 | (2S)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-4-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylbutanoic acid | C16H21NO4S | (2S)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-4-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylbutanoic acid | InChI=1S/C16H21NO4S/c1-3-5-7-9-14(18)17-13(16(20)21)11-12-22-15(19)10-8-6-4-2/h3-10,13H,11-12H2,1-2H3,(H,17,18)(H,20,21)/b5-3+,6-4+,9-7-,10-8-/t13-/m0/s1 | C/C=C/C=C\C(=O)N[C@@H](CCSC(=O)/C=C\C=C\C)C(=O)O | ['Compound 5'] |
169,492,137 | Virensol C | C18H30O4 | (4R,6S)-6-[(3E,5E,7E)-2-hydroxytrideca-3,5,7-trienyl]oxane-2,4-diol | InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(19)12-17-13-16(20)14-18(21)22-17/h6-11,15-21H,2-5,12-14H2,1H3/b7-6+,9-8+,11-10+/t15?,16-,17-,18?/m1/s1 | CCCCC/C=C/C=C/C=C/C(C[C@@H]1C[C@H](CC(O1)O)O)O | ['Virensol C'] |
169,492,138 | 5-Methylheptyl 3,5-dichloro-2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate | C25H30Cl2O8 | [(5S)-5-methylheptyl] 3,5-dichloro-2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate | InChI=1S/C25H30Cl2O8/c1-6-13(2)9-7-8-10-34-25(31)18-21(29)19(26)14(3)20(27)23(18)35-22-16(24(30)33-5)11-15(28)12-17(22)32-4/h11-13,28-29H,6-10H2,1-5H3/t13-/m0/s1 | CC[C@H](C)CCCCOC(=O)C1=C(C(=C(C(=C1OC2=C(C=C(C=C2OC)O)C(=O)OC)Cl)C)Cl)O | ['3-methylpentyl-2, 4-dichloroasterrate', '5-methylheptyl 3,5-dichloro-2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate'] |
169,492,139 | Oxazoltetraene acid | C14H15NO3 | (2E,5E,7E,9E)-2-methyl-10-(1,3-oxazol-5-yl)deca-2,5,7,9-tetraenoic acid | InChI=1S/C14H15NO3/c1-12(14(16)17)8-6-4-2-3-5-7-9-13-10-15-11-18-13/h2-5,7-11H,6H2,1H3,(H,16,17)/b4-2+,5-3+,9-7+,12-8+ | C/C(=C\C/C=C/C=C/C=C/C1=CN=CO1)/C(=O)O | ['Oxazoltetraene acid'] |
169,492,140 | (2S,5E,7E,9E)-2-methyl-10-(1,3-oxazol-5-yl)deca-5,7,9-trienoic acid | C14H17NO3 | (2S,5E,7E,9E)-2-methyl-10-(1,3-oxazol-5-yl)deca-5,7,9-trienoic acid | InChI=1S/C14H17NO3/c1-12(14(16)17)8-6-4-2-3-5-7-9-13-10-15-11-18-13/h2-5,7,9-12H,6,8H2,1H3,(H,16,17)/b4-2+,5-3+,9-7+/t12-/m0/s1 | C[C@@H](CC/C=C/C=C/C=C/C1=CN=CO1)C(=O)O | [] |
169,492,141 | (2S,3R,4R,5R)-2-methyl-6-(3,6,8-trimethoxynaphthalen-1-yl)oxyoxane-3,4,5-triol | C19H24O8 | (2S,3R,4R,5R)-2-methyl-6-(3,6,8-trimethoxynaphthalen-1-yl)oxyoxane-3,4,5-triol | InChI=1S/C19H24O8/c1-9-16(20)17(21)18(22)19(26-9)27-14-8-12(24-3)6-10-5-11(23-2)7-13(25-4)15(10)14/h5-9,16-22H,1-4H3/t9-,16-,17+,18+,19?/m0/s1 | C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC2=CC(=CC3=CC(=CC(=C32)OC)OC)OC)O)O)O | ['IBR-2'] |
169,492,142 | (2S,3R,4R,5R)-5-methoxy-2-methyl-6-(3,6,8-trimethoxynaphthalen-1-yl)oxyoxane-3,4-diol | C20H26O8 | (2S,3R,4R,5R)-5-methoxy-2-methyl-6-(3,6,8-trimethoxynaphthalen-1-yl)oxyoxane-3,4-diol | InChI=1S/C20H26O8/c1-10-17(21)18(22)19(26-5)20(27-10)28-15-9-13(24-3)7-11-6-12(23-2)8-14(25-4)16(11)15/h6-10,17-22H,1-5H3/t10-,17-,18+,19+,20?/m0/s1 | C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC2=CC(=CC3=CC(=CC(=C32)OC)OC)OC)OC)O)O | ['IBR-3'] |
169,492,143 | Strobetamayerin | C15H20O3 | (7S)-7-(hydroxymethyl)-5,7-dimethyl-3,4,6,8-tetrahydro-1H-cyclopenta[g]isochromen-9-ol | InChI=1S/C15H20O3/c1-9-10-3-4-18-7-13(10)14(17)12-6-15(2,8-16)5-11(9)12/h16-17H,3-8H2,1-2H3/t15-/m0/s1 | CC1=C2CCOCC2=C(C3=C1C[C@](C3)(C)CO)O | ['Strobetamayerin', '7-(hydroxymethyl)-5,7-dimethyl-3,4,6,8-tetrahydro-1H-cyclopenta[g]isochromen-9-ol'] |
169,492,144 | Wexrubicin | C27H24O12 | 9-acetyl-1,3,11-trihydroxy-10-methyl-8-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracene-5,12-dione | InChI=1S/C27H24O12/c1-8-17(9(2)29)15(38-27-26(37)25(36)22(33)16(7-28)39-27)4-10-3-12-20(23(34)18(8)10)24(35)19-13(21(12)32)5-11(30)6-14(19)31/h3-6,16,22,25-28,30-31,33-34,36-37H,7H2,1-2H3/t16-,22+,25+,26-,27+/m0/s1 | CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)CO)O)O)O)C(=O)C | ['Wexrubicin'] |
169,492,145 | 3,5-diethyl-4-hydroxy-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one | C13H18O2S | (5S)-3,5-diethyl-4-hydroxy-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one | InChI=1S/C13H18O2S/c1-5-9(4)8-13(7-3)11(14)10(6-2)12(15)16-13/h5,8,14H,1,6-7H2,2-4H3/b9-8+/t13-/m0/s1 | CCC1=C([C@](SC1=O)(CC)/C=C(\C)/C=C)O | ['Thiolactomycin IV', '3,5-diethyl-4-hydroxy-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one'] |
169,492,146 | 3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one | C12H16O2S | (5S)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one | InChI=1S/C12H16O2S/c1-5-8(3)7-12(4)10(13)9(6-2)11(14)15-12/h5,7,13H,1,6H2,2-4H3/b8-7+/t12-/m0/s1 | CCC1=C([C@](SC1=O)(C)/C=C(\C)/C=C)O | ['Thiolactomycin III', '3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one'] |
169,492,147 | (1S,4S,7S,9S)-4-benzyl-9-[(1S,4S,7S,9S)-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione | C37H38N6O4 | (1S,4S,7S,9S)-4-benzyl-9-[(1S,4S,7S)-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione | InChI=1S/C37H38N6O4/c1-20(2)16-26-32(46)42-28(30(44)38-26)18-36(22-12-6-8-14-24(22)40-34(36)42)37-19-29-31(45)39-27(17-21-10-4-3-5-11-21)33(47)43(29)35(37)41-25-15-9-7-13-23(25)37/h3-15,20,26-29,34-35,40-41H,16-19H2,1-2H3,(H,38,44)(H,39,45)/t26-,27-,28-,29-,34-,35-,36?,37+/m0/s1 | CC(C)C[C@H]1C(=O)N2[C@@H](CC3([C@H]2NC4=CC=CC=C43)[C@@]56C[C@H]7C(=O)N[C@H](C(=O)N7[C@@H]5NC8=CC=CC=C68)CC9=CC=CC=C9)C(=O)N1 | [] |
169,492,148 | Ririwpeptide A | C35H58N12O6 | (2S)-2-[[(2R,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid | InChI=1S/C35H58N12O6/c1-5-19(3)27(46-29(48)23(36)12-9-15-41-34(37)38)31(50)44-25(14-10-16-42-35(39)40)30(49)47-28(20(4)6-2)32(51)45-26(33(52)53)17-21-18-43-24-13-8-7-11-22(21)24/h7-8,11,13,18-20,23,25-28,43H,5-6,9-10,12,14-17,36H2,1-4H3,(H,44,50)(H,45,51)(H,46,48)(H,47,49)(H,52,53)(H4,37,38,41)(H4,39,40,42)/t19-,20-,23... | CC[C@H](C)[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@@H](CCCN=C(N)N)N | ['Ririwpeptide A'] |
169,492,149 | Ririwpeptide B | C34H56N12O6 | (2S)-2-[[(2R,3S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid | InChI=1S/C34H56N12O6/c1-5-19(4)27(31(50)44-25(32(51)52)16-20-17-42-23-12-7-6-10-21(20)23)46-29(48)24(13-9-15-41-34(38)39)43-30(49)26(18(2)3)45-28(47)22(35)11-8-14-40-33(36)37/h6-7,10,12,17-19,22,24-27,42H,5,8-9,11,13-16,35H2,1-4H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)(H,51,52)(H4,36,37,40)(H4,38,39,41)/t19-,22+,24+,25-,... | CC[C@H](C)[C@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN=C(N)N)N | ['Ririwpeptide B'] |
169,492,150 | 4-hydroxy-3-methyl-6-[(2R)-16-methyl-3-oxoheptadecan-2-yl]pyran-2-one | C24H40O4 | 4-hydroxy-3-methyl-6-[(2R)-16-methyl-3-oxoheptadecan-2-yl]pyran-2-one | InChI=1S/C24H40O4/c1-18(2)15-13-11-9-7-5-6-8-10-12-14-16-21(25)19(3)23-17-22(26)20(4)24(27)28-23/h17-19,26H,5-16H2,1-4H3/t19-/m0/s1 | CC1=C(C=C(OC1=O)[C@@H](C)C(=O)CCCCCCCCCCCCC(C)C)O | [] |
169,492,151 | 4-Hydroxy-3-methyl-6-(17-methyl-3-oxooctadecan-2-yl)pyran-2-one | C25H42O4 | 4-hydroxy-3-methyl-6-[(2R)-17-methyl-3-oxooctadecan-2-yl]pyran-2-one | InChI=1S/C25H42O4/c1-19(2)16-14-12-10-8-6-5-7-9-11-13-15-17-22(26)20(3)24-18-23(27)21(4)25(28)29-24/h18-20,27H,5-17H2,1-4H3/t20-/m0/s1 | CC1=C(C=C(OC1=O)[C@@H](C)C(=O)CCCCCCCCCCCCCC(C)C)O | [] |
169,492,152 | Azetidomonamide A | C11H12N2O4 | (E)-N-[(8R)-8-hydroxy-2-oxo-3-oxa-1-azabicyclo[5.2.0]nona-4,6-dien-4-yl]but-2-enamide | InChI=1S/C11H12N2O4/c1-2-3-9(15)12-10-5-4-7-8(14)6-13(7)11(16)17-10/h2-5,8,14H,6H2,1H3,(H,12,15)/b3-2+/t8-/m1/s1 | C/C=C/C(=O)NC1=CC=C2[C@@H](CN2C(=O)O1)O | ['Azetidomonamide A'] |
169,492,153 | Azetidomonamide B | C10H12N2O2 | N-[(5R)-4-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl]but-2-enamide | InChI=1S/C10H12N2O2/c1-2-3-10(14)11-9-6-8(13)7-4-5-12(7)9/h2-3,6-7H,4-5H2,1H3,(H,11,14)/t7-/m1/s1 | CC=CC(=O)NC1=CC(=O)[C@@H]2N1CC2 | ['Azetidomonamide B'] |
169,492,154 | Tridecaptin M | C70H121N17O16 | (4S)-4-[[(2S,3S)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[2-[[(6S)-6-methyloctanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]butyl]amino]butyl]amino]-3-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3R... | InChI=1S/C70H121N17O16/c1-11-40(6)20-16-19-23-56(90)76-36-57(91)81-52(28-31-73)63(95)78-37-58(92)82-54(38-88)67(99)85-53(32-45-33-75-50-22-18-17-21-48(45)50)66(98)83-49(15-5)64(96)80-47(27-30-72)35-74-46(26-29-71)34-77-61(42(8)13-3)68(100)84-51(24-25-59(93)94)65(97)87-62(43(9)14-4)69(101)86-60(41(7)12-2)44(10)79-55(39-... | CC[C@H](C)CCCCC(=O)NCC(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC)C(=O)N[C@@H](CCN)CN[C@H](CCN)CN[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]([C@@H](C)CC)C(=C)N[C@@H](CO)C(=O)O | ['Tridecaptin M'] |
169,492,155 | Huimycin | C16H20N6O6 | N-[(2R,3R,5S,6R)-2-[(5-cyano-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | InChI=1S/C16H20N6O6/c1-6(24)19-10-12(26)11(25)8(5-23)28-15(10)22-16-20-13-9(14(21-16)27-2)7(3-17)4-18-13/h4,8,10-12,15,23,25-26H,5H2,1-2H3,(H,19,24)(H2,18,20,21,22)/t8-,10-,11-,12?,15-/m1/s1 | CC(=O)N[C@H]1[C@@H](O[C@@H]([C@H](C1O)O)CO)NC2=NC3=C(C(=CN3)C#N)C(=N2)OC | ['Huimycin'] |
169,492,156 | Chaetolivacine A | C29H35NO2 | (5Z)-3-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-benzylidenepyrrol-2-one | InChI=1S/C29H35NO2/c1-6-19(3)25-20(4)17-29(5)16-18(2)12-13-24(29)26(25)27(31)23-15-22(30-28(23)32)14-21-10-8-7-9-11-21/h6-11,14-15,17-18,24-26H,12-13,16H2,1-5H3,(H,30,32)/b19-6+,22-14-/t18-,24+,25-,26+,29+/m1/s1 | C/C=C(\C)/[C@H]1[C@H]([C@@H]2CC[C@H](C[C@]2(C=C1C)C)C)C(=O)C3=C/C(=C/C4=CC=CC=C4)/NC3=O | ['Chaetolivacine A'] |
169,492,157 | Chaetolivacine B | C30H39NO3 | (5S)-3-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-benzyl-5-methoxy-1H-pyrrol-2-one | InChI=1S/C30H39NO3/c1-7-20(3)25-21(4)16-29(5)15-19(2)13-14-24(29)26(25)27(32)23-18-30(34-6,31-28(23)33)17-22-11-9-8-10-12-22/h7-12,16,18-19,24-26H,13-15,17H2,1-6H3,(H,31,33)/b20-7+/t19-,24+,25-,26+,29+,30+/m1/s1 | C/C=C(\C)/[C@H]1[C@H]([C@@H]2CC[C@H](C[C@]2(C=C1C)C)C)C(=O)C3=C[C@](NC3=O)(CC4=CC=CC=C4)OC | ['Chaetolivacine B'] |
169,492,158 | Chaetolivacine C | C30H39NO3 | (5R)-3-[(1S,2R,4aR,6R,8aS)-2-[(E)-but-2-en-2-yl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-benzyl-5-methoxy-1H-pyrrol-2-one | InChI=1S/C30H39NO3/c1-7-20(3)25-21(4)16-29(5)15-19(2)13-14-24(29)26(25)27(32)23-18-30(34-6,31-28(23)33)17-22-11-9-8-10-12-22/h7-12,16,18-19,24-26H,13-15,17H2,1-6H3,(H,31,33)/b20-7+/t19-,24+,25-,26+,29+,30-/m1/s1 | C/C=C(\C)/[C@H]1[C@H]([C@@H]2CC[C@H](C[C@]2(C=C1C)C)C)C(=O)C3=C[C@@](NC3=O)(CC4=CC=CC=C4)OC | ['Chaetolivacine C'] |
169,492,159 | Grimoviridin | C68H101N19O24 | (2R)-2-[[(2R)-2-[[2-[[(1S,6S,9S,15S,18S,21S,24S,25R,29S,32S,37S)-24-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-32-(carboxymethyl)-21-[3-(diaminomethylideneamino)propyl]-15,25-dimethyl-3,8,14,17,20,23,27,30,33,35,40,48-dodecaoxo-4,26-dioxa-7,13,16,19,22,31,34,36,41,47-decazatetracyclo[16.16.12.2... | InChI=1S/C68H101N19O24/c1-6-32(2)52(69)64(105)75-33(3)54(95)86-53-35(5)111-51(94)28-43-61(102)81-41(26-49(91)92)59(100)82-42-27-50(93)110-31-45(62(103)83-43)85-63(104)46-19-14-24-87(46)66(107)34(4)76-56(97)37(78-57(98)38(80-65(53)106)18-13-23-73-68(70)71)17-11-8-12-22-72-47(89)21-20-39(79-60(42)101)55(96)74-29-48(90)77... | CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H]1[C@H](OC(=O)C[C@H]2C(=O)N[C@H](C(=O)N[C@H]3CC(=O)OC[C@@H](C(=O)N2)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](CCCCCNC(=O)CC[C@H](NC3=O)C(=O)NCC(=O)N[C@H](CC5=CC=CC=C5)C(=O)N[C@H](CO)C(=O)O)NC(=O)[C@@H](NC1=O)CCCN=C(N)N)C)CC(=O)O)C)N | ['Grimoviridin'] |
169,492,160 | Cytoglobosin X | C32H42N2O5 | (1R,2S,5R,6S,7E,9S,11E,13R,14S,18S)-2,5,6,14-tetrahydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,15-trien-20-one | InChI=1S/C32H42N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,23,25-30,33,35-38H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,23-,25-,26+,27-,28?,29-,30+,32+/m0/s1 | C[C@H]\1C/C=C/[C@H]2[C@@H](C(=C(C3[C@@]2([C@H](CC[C@H]([C@H](/C(=C1)/C)O)O)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O | ['Cytoglobosin X'] |
169,492,161 | Persiamycin A | C20H14O6 | 1,3,8,11-tetrahydroxy-2,10-dimethyltetracene-5,12-dione | InChI=1S/C20H14O6/c1-7-3-10(21)4-9-5-11-16(19(25)14(7)9)20(26)15-12(18(11)24)6-13(22)8(2)17(15)23/h3-6,21-23,25H,1-2H3 | CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C(=C(C=C4C3=O)O)C)O)O | ['Persiamycin A'] |
169,492,162 | (17S)-17-hydroxydocosanoic acid | C22H44O3 | (17S)-17-hydroxydocosanoic acid | InChI=1S/C22H44O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/t21-/m0/s1 | CCCCC[C@@H](CCCCCCCCCCCCCCCC(=O)O)O | [] |
169,492,163 | Hexylaconitic acid A | C13H20O5 | (Z)-3-acetyl-2-hexylpent-2-enedioic acid | InChI=1S/C13H20O5/c1-3-4-5-6-7-10(13(17)18)11(9(2)14)8-12(15)16/h3-8H2,1-2H3,(H,15,16)(H,17,18)/b11-10- | CCCCCC/C(=C(\CC(=O)O)/C(=O)C)/C(=O)O | ['Hexylaconitic acid A'] |
169,492,164 | Hexylaconitic acid B | C14H22O6 | (Z)-2-(2-ethoxy-2-oxoethyl)-3-hexylbut-2-enedioic acid | InChI=1S/C14H22O6/c1-3-5-6-7-8-10(13(16)17)11(14(18)19)9-12(15)20-4-2/h3-9H2,1-2H3,(H,16,17)(H,18,19)/b11-10- | CCCCCC/C(=C(\CC(=O)OCC)/C(=O)O)/C(=O)O | ['Hexylaconitic acid B'] |
169,492,165 | Hexylaconitic acid C | C13H20O6 | (Z)-2-hexyl-3-(2-methoxy-2-oxoethyl)but-2-enedioic acid | InChI=1S/C13H20O6/c1-3-4-5-6-7-9(12(15)16)10(13(17)18)8-11(14)19-2/h3-8H2,1-2H3,(H,15,16)(H,17,18)/b10-9- | CCCCCC/C(=C(\CC(=O)OC)/C(=O)O)/C(=O)O | ['Hexylaconitic acid C'] |
169,492,166 | (2S)-2-(5-acetyloxypentyl)-3-methylidenebutanedioic acid | C12H18O6 | (2S)-2-(5-acetyloxypentyl)-3-methylidenebutanedioic acid | InChI=1S/C12H18O6/c1-8(11(14)15)10(12(16)17)6-4-3-5-7-18-9(2)13/h10H,1,3-7H2,2H3,(H,14,15)(H,16,17)/t10-/m0/s1 | CC(=O)OCCCCC[C@@H](C(=C)C(=O)O)C(=O)O | [] |
169,492,167 | Stieleriacine E | C28H45NO4 | (Z)-3-(4-methoxyphenyl)-2-(octadecanoylamino)prop-2-enoic acid | InChI=1S/C28H45NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(30)29-26(28(31)32)23-24-19-21-25(33-2)22-20-24/h19-23H,3-18H2,1-2H3,(H,29,30)(H,31,32)/b26-23- | CCCCCCCCCCCCCCCCCC(=O)N/C(=C\C1=CC=C(C=C1)OC)/C(=O)O | ['Stieleriacine E', 'N-(octadecanoyl)-O-methyl-2,3-(Z)-dehydrotyrosine'] |
169,492,168 | Stieleriacine D | C28H43NO4 | (Z)-3-(4-methoxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]prop-2-enoic acid | InChI=1S/C28H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(30)29-26(28(31)32)23-24-19-21-25(33-2)22-20-24/h10-11,19-23H,3-9,12-18H2,1-2H3,(H,29,30)(H,31,32)/b11-10-,26-23- | CCCCCCCC/C=C\CCCCCCCC(=O)N/C(=C\C1=CC=C(C=C1)OC)/C(=O)O | ['Stieleriacine D', 'N-(9Z-octadecenoyl)-O-methyl-2,3-(Z)-dehydrotyrosine'] |
169,492,169 | Scytocyclamide A2 | C61H98N12O13 | 3-[(3E,6S,16S,19R,22S,25R,28R,31S,34S)-28-benzyl-19,22-bis[(2S)-butan-2-yl]-3-ethylidene-31-(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-2,5,8,12,15,18,21,24,27,30,33-undecaoxo-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-6-yl]propanamide | InChI=1S/C61H98N12O13/c1-11-15-17-23-40-33-49(76)65-42(25-26-48(62)75)54(79)66-41(14-4)61(86)73-28-20-24-47(73)58(83)67-43(27-29-74)55(80)69-46(32-39-21-18-16-19-22-39)56(81)68-45(31-36(7)8)57(82)71-52(38(10)13-3)60(85)72-51(37(9)12-2)59(84)70-44(30-35(5)6)53(78)63-34-50(77)64-40/h14,16,18-19,21-22,35-38,40,42-47,51-52... | CCCCCC1CC(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(C)C)[C@@H](C)CC)[C@@H](C)CC)CC(C)C)CC3=CC=CC=C3)CCO)CCC(=O)N | ['Scytocyclamide A2'] |
169,492,170 | [(2S,3R)-3-[(1S,4S,7S,10S,13S,19R,22S,25R,28S,45R)-7,31-bis[(2S)-butan-2-yl]-25,45-dihydroxy-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-4,10,13,28-tetra(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecazatetracyclo[34.10.0.037,45.039,44]hexatetraconta... | C74H123N13O18 | [(2S,3R)-3-[(1S,4S,7S,10S,13S,19R,22S,25R,28S,45R)-7,31-bis[(2S)-butan-2-yl]-25,45-dihydroxy-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-4,10,13,28-tetra(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecazatetracyclo[34.10.0.037,45.039,44]hexatetraconta... | InChI=1S/C74H123N13O18/c1-28-42(11)53-64(95)82(23)56(41(9)10)67(98)83(24)55(40(7)8)65(96)78(19)36-49(88)80(21)59(73(17,18)103)69(100)85(26)58(44(13)45(14)105-51(90)35-72(15,16)102)68(99)86(27)70(101)61(92)76-52(38(3)4)63(94)84(25)57(43(12)29-2)66(97)79(20)37-50(89)87-48(62(93)81(22)54(39(5)6)60(91)77-53)34-74(104)46-32... | CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)N(CC(=O)N([C@@H](C(=O)N([C@H](C(=O)N([C@@H](C(=O)N[C@H](C(=O)N(C(C(=O)N(CC(=O)N2[C@@H](C[C@@]3(C2NC4=CC=CC=C43)O)C(=O)N([C@H](C(=O)N1)C(C)C)C)C)[C@@H](C)CC)C)C(C)C)O)C)[C@@H](C)[C@H](C)OC(=O)CC(C)(C)O)C)C(C)(C)O)C)C)C(C)C)C)C(C)C)C | ['Omphalotin B'] |
169,492,171 | Scytocyclamide B2 | C63H110N14O18 | 3-[(3R,6R,9S,12S,15R,18S,21R,24S,31S,34R,37S)-6-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-31-[(1R)-1-hydroxyethyl]-3-[(1S)-1-hydroxyethyl]-15,21-bis(1-hydroxy-2-methylpropyl)-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-28-pentyl-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabi... | InChI=1S/C63H110N14O18/c1-16-18-19-21-37-27-44(82)71-45(30(5)6)57(89)75-48(51(83)31(7)8)59(91)66-34(12)53(85)74-49(52(84)32(9)10)60(92)68-38(23-24-42(64)80)62(94)76(15)50(33(11)17-2)61(93)70-40(28-43(65)81)55(87)73-47(36(14)79)63(95)77-25-20-22-41(77)56(88)69-39(26-29(3)4)54(86)72-46(35(13)78)58(90)67-37/h29-41,45-52,7... | CCCCCC1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC(C)C)[C@H](C)O)CC(=O)N)[C@@H](C)CC)C)CCC(=O)N)C(C(C)C)O)C)C(C(C)C)O)C(C)C | ['Scytocyclamide B2'] |
169,492,172 | Scytocyclamide B3 | C63H110N14O17 | 3-[(3R,6R,9S,12S,15R,18S,21R,24S,31S,34R,37S)-6-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-31-[(1R)-1-hydroxyethyl]-3-[(1S)-1-hydroxyethyl]-21-(1-hydroxy-2-methylpropyl)-10,18-dimethyl-15,34-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-28-pentyl-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabi... | InChI=1S/C63H110N14O17/c1-16-18-19-21-38-28-46(82)72-47(32(7)8)58(89)75-50(52(83)33(9)10)60(91)66-35(12)53(84)69-40(26-30(3)4)54(85)68-39(23-24-44(64)80)62(93)76(15)51(34(11)17-2)61(92)71-42(29-45(65)81)56(87)74-49(37(14)79)63(94)77-25-20-22-43(77)57(88)70-41(27-31(5)6)55(86)73-48(36(13)78)59(90)67-38/h30-43,47-52,78-7... | CCCCCC1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC(C)C)[C@H](C)O)CC(=O)N)[C@@H](C)CC)C)CCC(=O)N)CC(C)C)C)C(C(C)C)O)C(C)C | ['Scytocyclamide B3'] |
169,492,173 | Pyranoviolin A | C13H15NO5 | (7R)-7-hydroxy-3-methoxy-2-[(E)-pent-1-enyl]-6,7-dihydropyrano[2,3-c]pyrrole-4,5-dione | InChI=1S/C13H15NO5/c1-3-4-5-6-7-10(18-2)9(15)8-11(19-7)13(17)14-12(8)16/h5-6,13,17H,3-4H2,1-2H3,(H,14,16)/b6-5+/t13-/m1/s1 | CCC/C=C/C1=C(C(=O)C2=C(O1)[C@H](NC2=O)O)OC | ['Pyranoviolin A'] |
169,492,174 | Deepflavo | C79H114N18O17S3 | 12-[[(Z)-2-[[2-[[9-benzyl-12-[[5-(diaminomethylideneamino)-2-[[1-[1-[3-methyl-2-(2-oxobutanoylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-6-(1H-indol-3-ylmethyl)-13-methyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carbonyl]amino]-3-sulfanylpropanoyl]amino]but-2-enoyl]am... | InChI=1S/C79H114N18O17S3/c1-11-41(7)61-74(109)91-56(78(113)114)39-116-43(9)33-51(68(103)92-60(40(5)6)73(108)93-61)86-64(99)48(13-3)84-69(104)54(37-115)89-70(105)55-38-117-44(10)63(75(110)88-52(34-45-23-16-15-17-24-45)66(101)87-53(67(102)90-55)35-46-36-83-49-26-19-18-25-47(46)49)95-65(100)50(27-20-30-82-79(80)81)85-71(1... | CCC(C)C1C(=O)NC(CSC(CC(C(=O)NC(C(=O)N1)C(C)C)NC(=O)/C(=C/C)/NC(=O)C(CS)NC(=O)C2CSC(C(C(=O)NC(C(=O)NC(C(=O)N2)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CCCN=C(N)N)NC(=O)C6CCCN6C(=O)C7CCCN7C(=O)C(C(C)CC)NC(=O)C(=O)CC)C)C)C(=O)O | ['Deepflavo'] |
169,492,175 | 2-[[5-Hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]ethanesulonic acid | C10H17NO7S | 2-[[(5R)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]ethanesulfonic acid | InChI=1S/C10H17NO7S/c1-18-9-7(11-2-3-19(15,16)17)4-10(14,6-12)5-8(9)13/h11-12,14H,2-6H2,1H3,(H,15,16,17)/t10-/m1/s1 | COC1=C(C[C@@](CC1=O)(CO)O)NCCS(=O)(=O)O | ['Mycosporine-tau', '2-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]ethanesulonic acid'] |
169,492,176 | Deepginsen | C89H119N17O22S2 | 15-[[2-[[2-[[15-(3-amino-3-oxopropyl)-12-benzyl-9-butan-2-yl-19-methyl-6-methylidene-18-[[(Z)-2-[[1-[4-methyl-2-(2-oxobutanoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]but-2-enoyl]amino]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-12-benzyl... | InChI=1S/C89H119N17O22S2/c1-12-47(8)71-85(123)92-48(9)74(112)100-63(43-129-49(10)72(86(124)95-58(33-35-67(90)108)77(115)96-60(80(118)103-71)40-52-26-19-16-20-27-52)104-76(114)56(13-2)94-82(120)65-30-23-37-106(65)88(126)62(38-45(4)5)99-83(121)66(107)14-3)75(113)91-42-68(109)93-57(34-36-69(110)111)78(116)105-73-50(11)130... | CCC(C)C1C(=O)NC(=C)C(=O)NC(CSC(C(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CCC(=O)N)NC(=O)/C(=C/C)/NC(=O)C3CCCN3C(=O)C(CC(C)C)NC(=O)C(=O)CC)C)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC4C(SCC(NC(=O)C(NC(=O)C(NC(=O)C(NC4=O)CC5=CC=CC=C5)CC6=CCC7=CC=CC=C76)C(C)C)C(=O)O)C | ['Deepginsen'] |
169,492,177 | Deepstreptin | C69H116N20O20 | 2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[[20-(4-aminobutyl)-14-(1-hydroxyethyl)-5,17-dimethyl-2-(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-ox... | InChI=1S/C69H116N20O20/c1-14-37(10)56(69(108)109)89-67(106)47(24-36(8)9)85-62(101)43(18-19-50(71)91)83-65(104)48(25-41-27-72-32-77-41)81-54(95)30-73-53(94)29-76-60(99)44(21-33(2)3)84-64(103)46(23-35(6)7)86-66(105)49-26-51(92)80-45(22-34(4)5)63(102)78-38(11)58(97)75-28-52(93)74-31-55(96)88-57(40(13)90)68(107)79-39(12)59... | CCC(C)C(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C2CC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CCCCN)C)C(C)O)C)CC(C)C | ['Deepstreptin'] |
169,492,178 | [(Z)-31-[[(2S)-1-[[(3S,6E,14S,17S)-17-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6-ethylidene-2,5,8,12,15,18-hexaoxo-22-thia-1,4,7,13,16,19-hexazaspiro[10.12]tricosan-9-yl]amino]-1-oxopropan-2-yl]amino]-5,7,9,11,13,29-hexahydroxy-30-methyl-31-oxohentriacont-20-enyl]-trimethylazanium | C65H116N11O16S+ | [(Z)-31-[[(2S)-1-[[(3S,6E,14S,17S)-17-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6-ethylidene-2,5,8,12,15,18-hexaoxo-22-thia-1,4,7,13,16,19-hexazaspiro[10.12]tricosan-9-yl]amino]-1-oxopropan-2-yl]amino]-5,7,9,11,13,29-hexahydroxy-30-methyl-31-oxohentriacont-20-enyl]-trimethylazanium | InChI=1S/C65H115N11O16S/c1-9-41(3)56-63(91)75-65(40-93-33-31-68-59(87)51(38-55(67)84)71-61(89)50(73-64(65)92)29-30-54(66)83)39-52(62(90)70-49(10-2)60(88)74-56)72-58(86)43(5)69-57(85)42(4)53(82)28-23-21-19-17-15-13-11-12-14-16-18-20-22-26-44(77)34-46(79)36-48(81)37-47(80)35-45(78)27-24-25-32-76(6,7)8/h10-12,41-48,50-53,... | CC[C@H](C)[C@H]1C(=O)NC2(CC(C(=O)N/C(=C/C)/C(=O)N1)NC(=O)[C@H](C)NC(=O)C(C)C(CCCCCCC/C=C\CCCCCCC(CC(CC(CC(CC(CCCC[N+](C)(C)C)O)O)O)O)O)O)CSCCNC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCC(=O)N)CC(=O)N | [] |
169,492,179 | goadpeptin B | C30H46N10O9S | (2S)-2-amino-N-[(3S,14S,17S)-17-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6-ethylidene-2,5,8,12,15,18-hexaoxo-22-thia-1,4,7,13,16,19-hexazaspiro[10.12]tricos-20-en-9-yl]propanamide | InChI=1S/C30H46N10O9S/c1-5-14(3)22-28(48)40-30(12-19(37-23(43)15(4)31)27(47)35-16(6-2)25(45)39-22)13-50-10-9-34-24(44)18(11-21(33)42)36-26(46)17(38-29(30)49)7-8-20(32)41/h6,9-10,14-15,17-19,22H,5,7-8,11-13,31H2,1-4H3,(H2,32,41)(H2,33,42)(H,34,44)(H,35,47)(H,36,46)(H,37,43)(H,38,49)(H,39,45)(H,40,48)/t14-,15-,17-,18-,19... | CC[C@H](C)[C@H]1C(=O)NC2(CC(C(=O)NC(=CC)C(=O)N1)NC(=O)[C@H](C)N)CSC=CNC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCC(=O)N)CC(=O)N | ['goadpeptin B'] |
169,492,180 | goadvionin A1 | C63H110N11O17S+ | [(Z)-31-[[(2S)-1-[[(3S,6E,14S,17S,20Z)-14,17-bis(2-amino-2-oxoethyl)-6-ethylidene-2,5,8,12,15,18-hexaoxo-3-propan-2-yl-22-thia-1,4,7,13,16,19-hexazaspiro[10.12]tricos-20-en-9-yl]amino]-1-oxopropan-2-yl]amino]-2,5,7,9,11,13,29-heptahydroxy-30-methyl-31-oxohentriacont-20-enyl]-trimethylazanium | InChI=1S/C63H109N11O17S/c1-9-47-58(87)72-54(38(2)3)61(90)73-63(37-92-28-27-66-57(86)48(33-52(64)82)69-59(88)49(34-53(65)83)71-62(63)91)35-50(60(89)68-47)70-56(85)40(5)67-55(84)39(4)51(81)24-22-20-18-16-14-12-10-11-13-15-17-19-21-23-41(75)29-44(78)31-46(80)32-45(79)30-42(76)25-26-43(77)36-74(6,7)8/h9-11,27-28,38-46,48-5... | C/C=C/1\C(=O)N[C@H](C(=O)NC2(CC(C(=O)N1)NC(=O)[C@H](C)NC(=O)C(C)C(CCCCCCC/C=C\CCCCCCC(CC(CC(CC(CC(CCC(C[N+](C)(C)C)O)O)O)O)O)O)O)CS/C=C\NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)N)CC(=O)N)C(C)C | ['goadvionin A1'] |
169,492,181 | (E,7R)-7,8-dihydroxyoct-5-en-2-one | C8H14O3 | (E,7R)-7,8-dihydroxyoct-5-en-2-one | InChI=1S/C8H14O3/c1-7(10)4-2-3-5-8(11)6-9/h3,5,8-9,11H,2,4,6H2,1H3/b5-3+/t8-/m1/s1 | CC(=O)CC/C=C/[C@H](CO)O | [] |
169,492,182 | goadvionin A2 | C63H110N11O16S+ | [(Z)-31-[[(2S)-1-[[(3S,6E,14S,17S,20Z)-14,17-bis(2-amino-2-oxoethyl)-6-ethylidene-2,5,8,12,15,18-hexaoxo-3-propan-2-yl-22-thia-1,4,7,13,16,19-hexazaspiro[10.12]tricos-20-en-9-yl]amino]-1-oxopropan-2-yl]amino]-5,7,9,11,13,29-hexahydroxy-30-methyl-31-oxohentriacont-20-enyl]-trimethylazanium | InChI=1S/C63H109N11O16S/c1-9-47-58(86)72-54(39(2)3)61(89)73-63(38-91-30-28-66-57(85)48(35-52(64)81)69-59(87)49(36-53(65)82)71-62(63)90)37-50(60(88)68-47)70-56(84)41(5)67-55(83)40(4)51(80)27-22-20-18-16-14-12-10-11-13-15-17-19-21-25-42(75)31-44(77)33-46(79)34-45(78)32-43(76)26-23-24-29-74(6,7)8/h9-11,28,30,39-46,48-51,5... | C/C=C/1\C(=O)N[C@H](C(=O)NC2(CC(C(=O)N1)NC(=O)[C@H](C)NC(=O)C(C)C(CCCCCCC/C=C\CCCCCCC(CC(CC(CC(CC(CCCC[N+](C)(C)C)O)O)O)O)O)O)CS/C=C\NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)N)CC(=O)N)C(C)C | ['goadvionin A2'] |
169,492,183 | [30-[[(2S)-1-[[(3S,6E,14S,17S,20Z)-14,17-bis(2-amino-2-oxoethyl)-6-ethylidene-2,5,8,12,15,18-hexaoxo-3-propan-2-yl-22-thia-1,4,7,13,16,19-hexazaspiro[10.12]tricos-20-en-9-yl]amino]-1-oxopropan-2-yl]amino]-2,5,7,9,11,13,28-heptahydroxy-29-methyl-30-oxotriacontyl]-trimethylazanium | C62H110N11O17S+ | [30-[[(2S)-1-[[(3S,6E,14S,17S,20Z)-14,17-bis(2-amino-2-oxoethyl)-6-ethylidene-2,5,8,12,15,18-hexaoxo-3-propan-2-yl-22-thia-1,4,7,13,16,19-hexazaspiro[10.12]tricos-20-en-9-yl]amino]-1-oxopropan-2-yl]amino]-2,5,7,9,11,13,28-heptahydroxy-29-methyl-30-oxotriacontyl]-trimethylazanium | InChI=1S/C62H109N11O17S/c1-9-46-57(86)71-53(37(2)3)60(89)72-62(36-91-27-26-65-56(85)47(32-51(63)81)68-58(87)48(33-52(64)82)70-61(62)90)34-49(59(88)67-46)69-55(84)39(5)66-54(83)38(4)50(80)23-21-19-17-15-13-11-10-12-14-16-18-20-22-40(74)28-43(77)30-45(79)31-44(78)29-41(75)24-25-42(76)35-73(6,7)8/h9,26-27,37-45,47-50,53,7... | C/C=C/1\C(=O)N[C@H](C(=O)NC2(CC(C(=O)N1)NC(=O)[C@H](C)NC(=O)C(C)C(CCCCCCCCCCCCCCC(CC(CC(CC(CC(CCC(C[N+](C)(C)C)O)O)O)O)O)O)O)CS/C=C\NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)N)CC(=O)N)C(C)C | [] |
169,492,184 | [30-[[(2S)-1-[[(3S,6E,14S,17S,20Z)-14,17-bis(2-amino-2-oxoethyl)-6-ethylidene-2,5,8,12,15,18-hexaoxo-3-propan-2-yl-22-thia-1,4,7,13,16,19-hexazaspiro[10.12]tricos-20-en-9-yl]amino]-1-oxopropan-2-yl]amino]-5,7,9,11,13,28-hexahydroxy-29-methyl-30-oxotriacontyl]-trimethylazanium | C62H110N11O16S+ | [30-[[(2S)-1-[[(3S,6E,14S,17S,20Z)-14,17-bis(2-amino-2-oxoethyl)-6-ethylidene-2,5,8,12,15,18-hexaoxo-3-propan-2-yl-22-thia-1,4,7,13,16,19-hexazaspiro[10.12]tricos-20-en-9-yl]amino]-1-oxopropan-2-yl]amino]-5,7,9,11,13,28-hexahydroxy-29-methyl-30-oxotriacontyl]-trimethylazanium | InChI=1S/C62H109N11O16S/c1-9-46-57(85)71-53(38(2)3)60(88)72-62(37-90-29-27-65-56(84)47(34-51(63)80)68-58(86)48(35-52(64)81)70-61(62)89)36-49(59(87)67-46)69-55(83)40(5)66-54(82)39(4)50(79)26-21-19-17-15-13-11-10-12-14-16-18-20-24-41(74)30-43(76)32-45(78)33-44(77)31-42(75)25-22-23-28-73(6,7)8/h9,27,29,38-45,47-50,53,74-7... | C/C=C/1\C(=O)N[C@H](C(=O)NC2(CC(C(=O)N1)NC(=O)[C@H](C)NC(=O)C(C)C(CCCCCCCCCCCCCCC(CC(CC(CC(CC(CCCC[N+](C)(C)C)O)O)O)O)O)O)CS/C=C\NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)N)CC(=O)N)C(C)C | [] |
169,492,185 | [(Z)-31-[[(2S)-1-[[(3S,6E,14S,17S)-17-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6-ethylidene-2,5,8,12,15,18-hexaoxo-22-thia-1,4,7,13,16,19-hexazaspiro[10.12]tricosan-9-yl]amino]-1-oxopropan-2-yl]amino]-2,5,7,9,11,13,29-heptahydroxy-30-methyl-31-oxohentriacont-20-enyl]-trimethylazanium | C65H116N11O17S+ | [(Z)-31-[[(2S)-1-[[(3S,6E,14S,17S)-17-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6-ethylidene-2,5,8,12,15,18-hexaoxo-22-thia-1,4,7,13,16,19-hexazaspiro[10.12]tricosan-9-yl]amino]-1-oxopropan-2-yl]amino]-2,5,7,9,11,13,29-heptahydroxy-30-methyl-31-oxohentriacont-20-enyl]-trimethylazanium | InChI=1S/C65H115N11O17S/c1-9-40(3)56-63(92)75-65(39-94-31-30-68-59(88)51(36-55(67)85)71-61(90)50(73-64(65)93)28-29-54(66)84)37-52(62(91)70-49(10-2)60(89)74-56)72-58(87)42(5)69-57(86)41(4)53(83)25-23-21-19-17-15-13-11-12-14-16-18-20-22-24-43(77)32-46(80)34-48(82)35-47(81)33-44(78)26-27-45(79)38-76(6,7)8/h10-12,40-48,50-... | CC[C@H](C)[C@H]1C(=O)NC2(CC(C(=O)N/C(=C/C)/C(=O)N1)NC(=O)[C@H](C)NC(=O)C(C)C(CCCCCCC/C=C\CCCCCCC(CC(CC(CC(CC(CCC(C[N+](C)(C)C)O)O)O)O)O)O)O)CSCCNC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCC(=O)N)CC(=O)N | [] |
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