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 |
|---|---|---|---|---|---|---|
169,492,286 | Heinamide B4 | C71H118N14O21 | 2-[(3R,6R,9S,12S,15R,18S,21R,24S,28R,31S,34R,37S,38S)-12-(3-amino-3-oxopropyl)-24-[(2R)-butan-2-yl]-9-[(2S)-butan-2-yl]-6-(1,2-dihydroxyethyl)-38-hydroxy-31-[(1R)-1-hydroxyethyl]-21-(1-hydroxy-2-methylpropyl)-34-[(4-hydroxyphenyl)methyl]-10,39-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-28-p... | InChI=1S/C71H118N14O21/c1-15-18-19-20-42-31-50(91)79-52(37(10)16-2)63(97)83-55(58(92)36(8)9)66(100)75-44(27-28-106-71(73)105)60(94)77-46(29-34(4)5)61(95)76-45(25-26-49(72)90)69(103)84(14)56(38(11)17-3)67(101)82-54(48(89)33-86)65(99)80-51(35(6)7)70(104)85-32-39(12)59(93)57(85)68(102)78-47(30-41-21-23-43(88)24-22-41)62(9... | CCCCC[C@@H]1CC(=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)N2CC([C@@H]([C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC3=CC=C(C=C3)O)O)C)C(C)C)C(CO)O)[C@@H](C)CC)C)CCC(=O)N)CC(C)C)CCOC(=O)N)C(C(C)C)O)[C@H](C)CC | ['Heinamide B4'] |
169,492,287 | Heinamide B5 | C71H118N14O21 | 2-[(3R,6R,9S,12S,15R,18S,21R,24S,28R,31S,34R,37S)-12-(3-amino-3-oxopropyl)-24-[(2R)-butan-2-yl]-9-[(2S)-butan-2-yl]-6-(1,2-dihydroxyethyl)-31-[(1R)-1-hydroxyethyl]-21-(1-hydroxy-2-methylpropyl)-28-(2-hydroxypentyl)-34-[(4-hydroxyphenyl)methyl]-10,39-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaox... | InChI=1S/C71H118N14O21/c1-15-18-44(89)30-42-31-52(92)79-54(38(11)16-2)64(98)83-57(59(93)36(8)9)67(101)75-45(25-26-106-71(73)105)60(94)77-47(27-34(4)5)61(95)76-46(23-24-51(72)91)69(103)84(14)58(39(12)17-3)68(102)82-56(50(90)33-86)66(100)80-53(35(6)7)70(104)85-32-37(10)28-49(85)63(97)78-48(29-41-19-21-43(88)22-20-41)62(9... | CCCC(C[C@@H]1CC(=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)N2CC(C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC3=CC=C(C=C3)O)C)C(C)C)C(CO)O)[C@@H](C)CC)C)CCC(=O)N)CC(C)C)CCOC(=O)N)C(C(C)C)O)[C@H](C)CC)O | ['Heinamide B5'] |
169,492,288 | Guanipiperazine A | C23H23N7O3 | 2-amino-8-[(3S,6S)-11-hydroxy-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8,10,12(19),14,17-hexaen-10-yl]-1,7-dihydropurin-6-one | InChI=1S/C23H23N7O3/c24-23-29-21-18(22(32)30-23)27-20(28-21)16-7-12-6-14-10-25-13(9-26-14)5-11-1-3-15(4-2-11)33-17(8-12)19(16)31/h1-4,7-8,13-14,25-26,31H,5-6,9-10H2,(H4,24,27,28,29,30,32)/t13-,14-/m0/s1 | C1[C@H]2CN[C@@H](CC3=CC(=C(C(=C3)OC4=CC=C1C=C4)O)C5=NC6=C(N5)C(=O)NC(=N6)N)CN2 | ['Guanipiperazine A'] |
169,492,289 | Guanipiperazine B | C23H23N7O3 | 2-amino-8-[[(3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-yl]oxy]-1,7-dihydropurin-6-one | InChI=1S/C23H23N7O3/c24-22-28-20-19(21(31)30-22)27-23(29-20)33-17-6-3-13-8-15-11-25-14(10-26-15)7-12-1-4-16(5-2-12)32-18(17)9-13/h1-6,9,14-15,25-26H,7-8,10-11H2,(H4,24,27,28,29,30,31)/t14-,15-/m0/s1 | C1[C@H]2CN[C@@H](CC3=CC(=C(C=C3)OC4=NC5=C(N4)C(=O)NC(=N5)N)OC6=CC=C1C=C6)CN2 | ['Guanipiperazine B'] |
169,492,290 | (2S)-2-[[(3R,6R,9R,12R,15R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylbutanoic acid | C41H56N8O8 | (2S)-2-[[(3R,6R,9R,12R,15R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylbutanoic acid | InChI=1S/C41H56N8O8/c1-23(2)33-38(53)45-32(21-27-22-43-29-17-11-10-16-28(27)29)39(54)49(6)25(5)35(50)44-31(20-26-14-8-7-9-15-26)36(51)42-19-13-12-18-30(37(52)47-33)46-41(57)48-34(24(3)4)40(55)56/h7-11,14-17,22-25,30-34,43H,12-13,18-21H2,1-6H3,(H,42,51)(H,44,50)(H,45,53)(H,47,52)(H,55,56)(H2,46,48,57)/t25-,30-,31-,32-,3... | C[C@@H]1C(=O)N[C@@H](C(=O)NCCCC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1C)CC2=CNC3=CC=CC=C32)C(C)C)NC(=O)N[C@@H](C(C)C)C(=O)O)CC4=CC=CC=C4 | [] |
169,492,291 | Anabenopeptin 802a | C42H58N8O8 | (2S)-2-[[(3R,6R,9R,12R,15R)-3-benzyl-12-butan-2-yl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylbutanoic acid | InChI=1S/C42H58N8O8/c1-7-25(4)35-39(54)46-33(22-28-23-44-30-18-12-11-17-29(28)30)40(55)50(6)26(5)36(51)45-32(21-27-15-9-8-10-16-27)37(52)43-20-14-13-19-31(38(53)48-35)47-42(58)49-34(24(2)3)41(56)57/h8-12,15-18,23-26,31-35,44H,7,13-14,19-22H2,1-6H3,(H,43,52)(H,45,51)(H,46,54)(H,48,53)(H,56,57)(H2,47,49,58)/t25?,26-,31-,... | CCC(C)[C@@H]1C(=O)N[C@@H](C(=O)N([C@@H](C(=O)N[C@@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](C(C)C)C(=O)O)CC2=CC=CC=C2)C)C)CC3=CNC4=CC=CC=C43 | [] |
169,492,292 | Anabenopeptin 802b | C42H58N8O8 | (2S)-2-[[(3R,6R,9R,12R,15R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylbutanoic acid | InChI=1S/C42H58N8O8/c1-24(2)20-32-39(54)47-34(22-28-23-44-30-17-11-10-16-29(28)30)40(55)50(6)26(5)36(51)45-33(21-27-14-8-7-9-15-27)37(52)43-19-13-12-18-31(38(53)46-32)48-42(58)49-35(25(3)4)41(56)57/h7-11,14-17,23-26,31-35,44H,12-13,18-22H2,1-6H3,(H,43,52)(H,45,51)(H,46,53)(H,47,54)(H,56,57)(H2,48,49,58)/t26-,31-,32-,33... | C[C@@H]1C(=O)N[C@@H](C(=O)NCCCC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1C)CC2=CNC3=CC=CC=C32)CC(C)C)NC(=O)N[C@@H](C(C)C)C(=O)O)CC4=CC=CC=C4 | [] |
169,492,293 | (2S)-2-[[(3R,6R,9R,12R,15R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-4-methylpentanoic acid | C43H60N8O8 | (2S)-2-[[(3R,6R,9R,12R,15R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-4-methylpentanoic acid | InChI=1S/C43H60N8O8/c1-25(2)20-33-40(55)48-35(23-29-24-45-31-17-11-10-16-30(29)31)41(56)51(6)27(5)37(52)46-34(22-28-14-8-7-9-15-28)38(53)44-19-13-12-18-32(39(54)47-33)49-43(59)50-36(42(57)58)21-26(3)4/h7-11,14-17,24-27,32-36,45H,12-13,18-23H2,1-6H3,(H,44,53)(H,46,52)(H,47,54)(H,48,55)(H,57,58)(H2,49,50,59)/t27-,32-,33-... | C[C@@H]1C(=O)N[C@@H](C(=O)NCCCC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1C)CC2=CNC3=CC=CC=C32)CC(C)C)NC(=O)N[C@@H](CC(C)C)C(=O)O)CC4=CC=CC=C4 | [] |
169,492,294 | Loseolamycin A1 | C21H36O3 | 5-(13-hydroxy-13-methyltetradecyl)benzene-1,3-diol | InChI=1S/C21H36O3/c1-21(2,24)14-12-10-8-6-4-3-5-7-9-11-13-18-15-19(22)17-20(23)16-18/h15-17,22-24H,3-14H2,1-2H3 | CC(C)(CCCCCCCCCCCCC1=CC(=CC(=C1)O)O)O | ['Loseolamycin A1'] |
169,492,295 | 5-(14-Hydroxypentadecyl)benzene-1,3-diol | C21H36O3 | 5-[(14S)-14-hydroxypentadecyl]benzene-1,3-diol | InChI=1S/C21H36O3/c1-18(22)13-11-9-7-5-3-2-4-6-8-10-12-14-19-15-20(23)17-21(24)16-19/h15-18,22-24H,2-14H2,1H3/t18-/m0/s1 | C[C@@H](CCCCCCCCCCCCCC1=CC(=CC(=C1)O)O)O | ['Loseolamycin A2'] |
169,492,296 | Stieleriacine B2 | C22H33NO4 | (E)-2-(dodecanoylamino)-3-(4-hydroxy-3-methylphenyl)prop-2-enoic acid | InChI=1S/C22H33NO4/c1-3-4-5-6-7-8-9-10-11-12-21(25)23-19(22(26)27)16-18-13-14-20(24)17(2)15-18/h13-16,24H,3-12H2,1-2H3,(H,23,25)(H,26,27)/b19-16+ | CCCCCCCCCCCC(=O)N/C(=C/C1=CC(=C(C=C1)O)C)/C(=O)O | ['Stieleriacine B2', 'N-(dodecanoyl)-6-methyl-2,3-(E)-dehydrotyrosine'] |
169,492,297 | Stieleriacine A1 | C22H31NO4 | (Z)-2-[[(E)-dodec-2-enoyl]amino]-3-(4-hydroxy-3-methylphenyl)prop-2-enoic acid | InChI=1S/C22H31NO4/c1-3-4-5-6-7-8-9-10-11-12-21(25)23-19(22(26)27)16-18-13-14-20(24)17(2)15-18/h11-16,24H,3-10H2,1-2H3,(H,23,25)(H,26,27)/b12-11+,19-16- | CCCCCCCCC/C=C/C(=O)N/C(=C\C1=CC(=C(C=C1)O)C)/C(=O)O | ['Stieleriacine A1', 'N-(2E-dodecenoyl)-6-methyl-2,3-(Z)-dehydrotyrosine'] |
169,492,298 | Stieleriacine A2 | C22H31NO4 | (E)-2-[[(E)-dodec-2-enoyl]amino]-3-(4-hydroxy-3-methylphenyl)prop-2-enoic acid | InChI=1S/C22H31NO4/c1-3-4-5-6-7-8-9-10-11-12-21(25)23-19(22(26)27)16-18-13-14-20(24)17(2)15-18/h11-16,24H,3-10H2,1-2H3,(H,23,25)(H,26,27)/b12-11+,19-16+ | CCCCCCCCC/C=C/C(=O)N/C(=C/C1=CC(=C(C=C1)O)C)/C(=O)O | ['Stieleriacine A2', 'N-(2E-dodecenoyl)-6-methyl-2,3-(E)-dehydrotyrosine'] |
169,492,299 | Stieleriacine B1 | C22H33NO4 | (Z)-2-(dodecanoylamino)-3-(4-hydroxy-3-methylphenyl)prop-2-enoic acid | InChI=1S/C22H33NO4/c1-3-4-5-6-7-8-9-10-11-12-21(25)23-19(22(26)27)16-18-13-14-20(24)17(2)15-18/h13-16,24H,3-12H2,1-2H3,(H,23,25)(H,26,27)/b19-16- | CCCCCCCCCCCC(=O)N/C(=C\C1=CC(=C(C=C1)O)C)/C(=O)O | ['Stieleriacine B1', 'N-(dodecanoyl)-6-methyl-2,3-(Z)-dehydrotyrosine'] |
169,492,300 | 8-hydroxy-4-[(S)-methylsulinyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one | C15H10N2O3S | 8-hydroxy-4-[(R)-methylsulfinyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one | InChI=1S/C15H10N2O3S/c1-21(20)11-6-12(19)17-9-5-3-2-4-8(9)13-10(18)7-16-14(11)15(13)17/h2-7,18H,1H3/t21-/m1/s1 | C[S@@](=O)C1=CC(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4O | [] |
169,492,301 | Stieleriacine C | C22H35NO4 | (2S)-2-(dodecanoylamino)-3-(4-hydroxy-3-methylphenyl)propanoic acid | InChI=1S/C22H35NO4/c1-3-4-5-6-7-8-9-10-11-12-21(25)23-19(22(26)27)16-18-13-14-20(24)17(2)15-18/h13-15,19,24H,3-12,16H2,1-2H3,(H,23,25)(H,26,27)/t19-/m0/s1 | CCCCCCCCCCCC(=O)N[C@@H](CC1=CC(=C(C=C1)O)C)C(=O)O | ['Stieleriacine C', 'N-(dodecanoyl)-6-methyl-tyrosine'] |
169,492,302 | 2-Methyl-1-pyrrol-1-yldecane-1,3-dione | C15H23NO2 | (2S)-2-methyl-1-pyrrol-1-yldecane-1,3-dione | InChI=1S/C15H23NO2/c1-3-4-5-6-7-10-14(17)13(2)15(18)16-11-8-9-12-16/h8-9,11-13H,3-7,10H2,1-2H3/t13-/m0/s1 | CCCCCCCC(=O)[C@H](C)C(=O)N1C=CC=C1 | ['N-(2-methyl-3-oxodecanoyl)pyrrole', '2-methyl-1-pyrrol-1-yldecane-1,3-dione'] |
169,492,303 | Cinnapeptin | C72H101N11O17 | (E)-N-[(3R,6R,9S,12S,15S,18R,21R,24S,27R,30R,31R)-18-(4-aminobutyl)-27-benzyl-6-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-[(1S)-1-hydroxy-2-methylpropyl]-3-(1-hydroxy-2-methylpropyl)-9,21-bis[(4-hydroxyphenyl)methyl]-31-methyl-24-(2-methylpropyl)-5,8,11,14,17,20,23,26,29-nonaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazac... | InChI=1S/C72H101N11O17/c1-39(2)33-52-65(92)76-53(35-46-22-27-49(86)28-23-46)66(93)74-51(21-15-16-32-73)64(91)83-61(63(90)41(5)6)72(99)79-56(37-84)69(96)77-55(36-47-24-29-50(87)30-25-47)68(95)82-59(43(8)85)70(97)80-57(62(89)40(3)4)38-100-44(9)60(81-58(88)31-26-48-20-14-13-17-42(48)7)71(98)78-54(67(94)75-52)34-45-18-11-1... | 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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CO1)C(C(C)C)O)[C@@H](C)O)CC2=CC=C(C=C2)O)CO)[C@H](C(C)C)O)CCCCN)CC3=CC=C(C=C3)O)CC(C)C)CC4=CC=CC=C4)NC(=O)/C=C/C5=CC=CC=C5C | ['Cinnapeptin'] |
169,492,304 | Baikalomycin A | C25H30O11 | 3,4a,6a,8,12a,12b-hexahydroxy-9-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione | InChI=1S/C25H30O11/c1-11-14(26)5-6-15(36-11)12-3-4-13-17(18(12)28)20(30)23(33)8-7-22(32)10-21(2,31)9-16(27)24(22,34)25(23,35)19(13)29/h3-4,11,14-15,26,28,31-35H,5-10H2,1-2H3/t11-,14+,15-,21?,22?,23?,24?,25?/m1/s1 | C[C@@H]1[C@H](CC[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4(C(C3=O)(CCC5(C4(C(=O)CC(C5)(C)O)O)O)O)O)O)O | ['Baikalomycin A'] |
169,492,305 | Baikalomycin B | C31H40O13 | 3,4a,6a,8,12a,12b-hexahydroxy-9-[(2S,5S,6R)-5-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione | InChI=1S/C31H40O13/c1-14-18(32)6-9-22(43-14)44-19-7-8-20(42-15(19)2)16-4-5-17-23(24(16)34)26(36)29(39)11-10-28(38)13-27(3,37)12-21(33)30(28,40)31(29,41)25(17)35/h4-5,14-15,18-20,22,32,34,37-41H,6-13H2,1-3H3/t14-,15+,18+,19-,20-,22-,27?,28?,29?,30?,31?/m0/s1 | C[C@H]1[C@@H](CC[C@@H](O1)O[C@H]2CC[C@H](O[C@@H]2C)C3=C(C4=C(C=C3)C(=O)C5(C(C4=O)(CCC6(C5(C(=O)CC(C6)(C)O)O)O)O)O)O)O | ['Baikalomycin B'] |
169,492,306 | Baikalomycin C | C31H32O11 | (3R)-4-[1,5-dihydroxy-6-[(2R,5S,6R)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid | InChI=1S/C31H32O11/c1-14-20(32)8-11-24(41-14)42-21-9-10-22(40-15(21)2)17-6-7-19-26(28(17)36)30(38)18-5-4-16(27(35)25(18)29(19)37)12-31(3,39)13-23(33)34/h4-8,11,14-15,21-22,24,35-36,39H,9-10,12-13H2,1-3H3,(H,33,34)/t14-,15+,21-,22+,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=CC(=C4O)C[C@](C)(CC(=O)O)O)O)O[C@H]5C=CC(=O)[C@@H](O5)C | ['Baikalomycin C'] |
169,492,307 | Pentaminomycin D | C36H49N9O6 | 1-[3-[(2S,5R,8S,11R,14S)-5-benzyl-14-(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-8,11-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]-1-hydroxyguanidine | InChI=1S/C36H49N9O6/c1-20(2)29-34(49)42-28(18-23-19-39-25-14-9-8-13-24(23)25)32(47)40-26(15-10-16-45(51)36(37)38)31(46)41-27(17-22-11-6-5-7-12-22)33(48)43-30(21(3)4)35(50)44-29/h5-9,11-14,19-21,26-30,39,51H,10,15-18H2,1-4H3,(H3,37,38)(H,40,47)(H,41,46)(H,42,49)(H,43,48)(H,44,50)/t26-,27+,28-,29+,30-/m0/s1 | CC(C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=CC=C2)CCCN(C(=N)N)O)CC3=CNC4=CC=CC=C43)C(C)C | ['Pentaminomycin D'] |
169,492,308 | Pentaminomycin E | C40H49N9O6 | 1-[3-[(2S,5R,8S,11R,14S)-5,8-dibenzyl-14-(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]-1-hydroxyguanidine | InChI=1S/C40H49N9O6/c1-24(2)34-39(54)47-33(22-27-23-43-29-17-10-9-16-28(27)29)37(52)44-30(18-11-19-49(55)40(41)42)35(50)45-31(20-25-12-5-3-6-13-25)36(51)46-32(38(53)48-34)21-26-14-7-4-8-15-26/h3-10,12-17,23-24,30-34,43,55H,11,18-22H2,1-2H3,(H3,41,42)(H,44,52)(H,45,50)(H,46,51)(H,47,54)(H,48,53)/t30-,31+,32-,33-,34+/m0/... | CC(C)[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=CC=C3)CCCN(C(=N)N)O)CC4=CNC5=CC=CC=C54 | ['Pentaminomycin E'] |
169,492,309 | Potashchelin A | C43H72N10O23 | (2S,3S)-4-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(1R,2S)-1-carboxy-1-hydroxy-3-[[(2R,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hyd... | InChI=1S/C43H72N10O23/c1-3-4-5-6-7-8-9-11-21(59)14-27(60)50-30(32(62)42(72)73)39(69)48-23(16-54)34(64)44-15-28(61)45-24(17-55)35(65)47-26(19-57)37(67)52-31(33(63)43(74)75)40(70)51-29(20(2)58)38(68)49-25(18-56)36(66)46-22-12-10-13-53(76)41(22)71/h20-26,29-33,54-59,62-63,76H,3-19H2,1-2H3,(H,44,64)(H,45,61)(H,46,66)(H,47,... | CCCCCCCCCC(CC(=O)N[C@@H]([C@@H](C(=O)O)O)C(=O)N[C@H](CO)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](C(=O)O)O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCN(C1=O)O)O | ['Potashchelin A'] |
169,492,310 | Potashchelin B | C43H70N10O22 | (2S,3S)-4-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(1R,2S)-1-carboxy-1-hydroxy-3-[[(2R,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hyd... | InChI=1S/C43H70N10O22/c1-3-4-5-6-7-8-9-10-11-14-27(59)50-30(32(61)42(71)72)39(68)48-23(17-54)34(63)44-16-28(60)45-24(18-55)35(64)47-26(20-57)37(66)52-31(33(62)43(73)74)40(69)51-29(21(2)58)38(67)49-25(19-56)36(65)46-22-13-12-15-53(75)41(22)70/h8-9,21-26,29-33,54-58,61-62,75H,3-7,10-20H2,1-2H3,(H,44,63)(H,45,60)(H,46,65)... | CCCCCC/C=C\CCCC(=O)N[C@@H]([C@@H](C(=O)O)O)C(=O)N[C@H](CO)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](C(=O)O)O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCN(C1=O)O | ['Potashchelin B'] |
169,492,311 | Potashchelin C | C43H72N10O22 | (2S,3S)-4-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(1R,2S)-1-carboxy-1-hydroxy-3-[[(2R,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hyd... | InChI=1S/C43H72N10O22/c1-3-4-5-6-7-8-9-10-11-14-27(59)50-30(32(61)42(71)72)39(68)48-23(17-54)34(63)44-16-28(60)45-24(18-55)35(64)47-26(20-57)37(66)52-31(33(62)43(73)74)40(69)51-29(21(2)58)38(67)49-25(19-56)36(65)46-22-13-12-15-53(75)41(22)70/h21-26,29-33,54-58,61-62,75H,3-20H2,1-2H3,(H,44,63)(H,45,60)(H,46,65)(H,47,64)... | CCCCCCCCCCCC(=O)N[C@@H]([C@@H](C(=O)O)O)C(=O)N[C@H](CO)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](C(=O)O)O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCN(C1=O)O | ['Potashchelin C'] |
169,492,312 | Potashchelin D | C45H74N10O22 | (2S,3S)-4-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-[[(1R,2S)-1-carboxy-1-hydroxy-3-[[(2R,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hyd... | InChI=1S/C45H74N10O22/c1-3-4-5-6-7-8-9-10-11-12-13-16-29(61)52-32(34(63)44(73)74)41(70)50-25(19-56)36(65)46-18-30(62)47-26(20-57)37(66)49-28(22-59)39(68)54-33(35(64)45(75)76)42(71)53-31(23(2)60)40(69)51-27(21-58)38(67)48-24-15-14-17-55(77)43(24)72/h8-9,23-28,31-35,56-60,63-64,77H,3-7,10-22H2,1-2H3,(H,46,65)(H,47,62)(H,... | CCCCCC/C=C\CCCCCC(=O)N[C@@H]([C@@H](C(=O)O)O)C(=O)N[C@H](CO)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](C(=O)O)O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCN(C1=O)O | ['Potashchelin D'] |
169,492,313 | Pepticinnamin G | C43H52ClN5O10 | [(2R)-3,6-dioxopiperazin-2-yl]methyl (2S)-2-[[(2S)-3-(2-chloro-3-hydroxy-4-methoxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[2-[(Z)-pent-1-enyl]phenyl]propanoylamino]propanoyl]-methylamino]propanoyl]-methylamino]propanoate | InChI=1S/C43H52ClN5O10/c1-6-7-8-11-28-12-9-10-13-29(28)17-21-36(51)46-32(22-27-14-18-31(50)19-15-27)41(55)49(4)34(23-30-16-20-35(58-5)39(53)38(30)44)42(56)48(3)26(2)43(57)59-25-33-40(54)45-24-37(52)47-33/h8-16,18-20,26,32-34,50,53H,6-7,17,21-25H2,1-5H3,(H,45,54)(H,46,51)(H,47,52)/b11-8-/t26-,32-,33+,34-/m0/s1 | CCC/C=C\C1=CC=CC=C1CCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N(C)[C@@H](CC3=C(C(=C(C=C3)OC)O)Cl)C(=O)N(C)[C@@H](C)C(=O)OC[C@@H]4C(=O)NCC(=O)N4 | ['Pepticinnamin G'] |
169,492,314 | Pepticinnamin H | C38H46ClN3O8 | (2S)-2-[[(2S)-3-(2-chloro-3-hydroxy-4-methoxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[2-[(Z)-pent-1-enyl]phenyl]propanoylamino]propanoyl]-methylamino]propanoyl]-methylamino]propanoic acid | InChI=1S/C38H46ClN3O8/c1-6-7-8-11-26-12-9-10-13-27(26)17-21-33(44)40-30(22-25-14-18-29(43)19-15-25)36(46)42(4)31(37(47)41(3)24(2)38(48)49)23-28-16-20-32(50-5)35(45)34(28)39/h8-16,18-20,24,30-31,43,45H,6-7,17,21-23H2,1-5H3,(H,40,44)(H,48,49)/b11-8-/t24-,30-,31-/m0/s1 | CCC/C=C\C1=CC=CC=C1CCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N(C)[C@@H](CC3=C(C(=C(C=C3)OC)O)Cl)C(=O)N(C)[C@@H](C)C(=O)O | ['Pepticinnamin H'] |
169,492,315 | Pepticinnamin I | C39H48ClN3O8 | methyl (2S)-2-[[(2S)-3-(2-chloro-3-hydroxy-4-methoxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[2-[(Z)-pent-1-enyl]phenyl]propanoylamino]propanoyl]-methylamino]propanoyl]-methylamino]propanoate | InChI=1S/C39H48ClN3O8/c1-7-8-9-12-27-13-10-11-14-28(27)18-22-34(45)41-31(23-26-15-19-30(44)20-16-26)37(47)43(4)32(38(48)42(3)25(2)39(49)51-6)24-29-17-21-33(50-5)36(46)35(29)40/h9-17,19-21,25,31-32,44,46H,7-8,18,22-24H2,1-6H3,(H,41,45)/b12-9-/t25-,31-,32-/m0/s1 | CCC/C=C\C1=CC=CC=C1CCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N(C)[C@@H](CC3=C(C(=C(C=C3)OC)O)Cl)C(=O)N(C)[C@@H](C)C(=O)OC | ['Pepticinnamin I'] |
169,492,316 | Akml A | C24H40O4 | (3E,6S,7E,10R,19E,24R)-6,10-dihydroxy-24-methyl-1-oxacyclotetracosa-3,7,19-trien-2-one | InChI=1S/C24H40O4/c1-21-15-11-9-7-5-3-2-4-6-8-10-12-16-22(25)17-13-18-23(26)19-14-20-24(27)28-21/h5,7,13-14,18,20-23,25-26H,2-4,6,8-12,15-17,19H2,1H3/b7-5+,18-13+,20-14+/t21-,22-,23-/m1/s1 | C[C@@H]1CCC/C=C/CCCCCCCC[C@H](C/C=C/[C@H](C/C=C/C(=O)O1)O)O | ['AKML A'] |
169,492,317 | Akml B | C24H40O6 | (1S,2S,4E,8R,12E,22R,23S,24R)-2,22,23-trihydroxy-8-methyl-7,25-dioxabicyclo[22.1.0]pentacosa-4,12-dien-6-one | InChI=1S/C24H40O6/c1-18-14-11-9-7-5-3-2-4-6-8-10-12-15-19(25)22(28)24-23(30-24)20(26)16-13-17-21(27)29-18/h5,7,13,17-20,22-26,28H,2-4,6,8-12,14-16H2,1H3/b7-5+,17-13+/t18-,19-,20+,22+,23+,24-/m1/s1 | C[C@@H]1CCC/C=C/CCCCCCCC[C@H]([C@@H]([C@@H]2[C@@H](O2)[C@H](C/C=C/C(=O)O1)O)O)O | ['AKML B'] |
169,492,318 | Akml C | C26H46NO7P | 2-aminoethyl [(3E,6S,7E,10R,19E,24R)-10-hydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,7,19-trien-6-yl] hydrogen phosphate | InChI=1S/C26H46NO7P/c1-23-15-11-9-7-5-3-2-4-6-8-10-12-16-24(28)17-13-18-25(19-14-20-26(29)33-23)34-35(30,31)32-22-21-27/h5,7,13-14,18,20,23-25,28H,2-4,6,8-12,15-17,19,21-22,27H2,1H3,(H,30,31)/b7-5+,18-13+,20-14+/t23-,24-,25-/m1/s1 | C[C@@H]1CCC/C=C/CCCCCCCC[C@H](C/C=C/[C@H](C/C=C/C(=O)O1)OP(=O)(O)OCCN)O | ['AKML C'] |
169,492,319 | Akml D | C26H46NO9P | 2-aminoethyl [(1R,2S,4E,8R,12E,22R,23S,24R)-22,23-dihydroxy-8-methyl-6-oxo-7,25-dioxabicyclo[22.1.0]pentacosa-4,12-dien-2-yl] hydrogen phosphate | InChI=1S/C26H46NO9P/c1-20-14-11-9-7-5-3-2-4-6-8-10-12-15-21(28)24(30)26-25(35-26)22(16-13-17-23(29)34-20)36-37(31,32)33-19-18-27/h5,7,13,17,20-22,24-26,28,30H,2-4,6,8-12,14-16,18-19,27H2,1H3,(H,31,32)/b7-5+,17-13+/t20-,21-,22+,24+,25+,26-/m1/s1 | C[C@@H]1CCC/C=C/CCCCCCCC[C@H]([C@@H]([C@@H]2[C@@H](O2)[C@H](C/C=C/C(=O)O1)OP(=O)(O)OCCN)O)O | ['AKML D'] |
169,492,320 | Ciml A | C22H38O3 | (3E,6S,7E,22R)-6-hydroxy-22-methyl-1-oxacyclodocosa-3,7-dien-2-one | InChI=1S/C22H38O3/c1-20-16-13-11-9-7-5-3-2-4-6-8-10-12-14-17-21(23)18-15-19-22(24)25-20/h14-15,17,19-21,23H,2-13,16,18H2,1H3/b17-14+,19-15+/t20-,21-/m1/s1 | C[C@@H]1CCCCCCCCCCCCC/C=C/[C@H](C/C=C/C(=O)O1)O | ['CIML A'] |
169,492,321 | Ciml B | C27H51NO6P+ | 2-[hydroxy-[[(6R,7E,22R)-2-hydroxy-22-methyl-1-oxacyclodocosa-2,4,7-trien-6-yl]oxy]phosphoryl]oxyethyl-trimethylazanium | InChI=1S/C27H50NO6P/c1-25-19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-26(21-18-22-27(29)33-25)34-35(30,31)32-24-23-28(2,3)4/h17-18,20-22,25-26H,5-16,19,23-24H2,1-4H3,(H-,29,30,31)/p+1/b20-17+,21-18?,27-22?/t25-,26-/m1/s1 | C[C@@H]1CCCCCCCCCCCCC/C=C/[C@H](C=CC=C(O1)O)OP(=O)(O)OCC[N+](C)(C)C | ['CIML B'] |
169,492,322 | Ciml C | C22H38O5 | (1R,2S,4E,8R,21S,22R)-2,21-dihydroxy-8-methyl-7,23-dioxabicyclo[20.1.0]tricos-4-en-6-one | InChI=1S/C22H38O5/c1-17-13-10-8-6-4-2-3-5-7-9-11-14-18(23)21-22(27-21)19(24)15-12-16-20(25)26-17/h12,16-19,21-24H,2-11,13-15H2,1H3/b16-12+/t17-,18+,19+,21-,22-/m1/s1 | C[C@@H]1CCCCCCCCCCCC[C@@H]([C@@H]2[C@H](O2)[C@H](C/C=C/C(=O)O1)O)O | ['CIML C'] |
169,492,323 | Ciml D | C27H51NO8P+ | 2-[[(1S,2S,8R,21S,22R)-6,21-dihydroxy-8-methyl-7,23-dioxabicyclo[20.1.0]tricosa-3,5-dien-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium | InChI=1S/C27H50NO8P/c1-22-16-13-11-9-7-5-6-8-10-12-14-17-23(29)26-27(35-26)24(18-15-19-25(30)34-22)36-37(31,32)33-21-20-28(2,3)4/h15,18-19,22-24,26-27,29H,5-14,16-17,20-21H2,1-4H3,(H-,30,31,32)/p+1/t22-,23+,24+,26-,27-/m1/s1 | C[C@@H]1CCCCCCCCCCCC[C@@H]([C@@H]2[C@H](O2)[C@H](C=CC=C(O1)O)OP(=O)(O)OCC[N+](C)(C)C)O | ['CIML D'] |
169,492,324 | Marinomonasin | C79H127N23O30S | 2-[[2-[[6-amino-2-[[5-amino-2-[[7-[2-[[5-amino-2-[(2-amino-3-methylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-30-(carboxymethyl)-21-(1-hydroxyethyl)-8-methyl-3,6,10,14,17,20,23,26,29,32,35,41,46-tridecaoxo-27-propan-2-yl-33-(sulfanylmethyl)-9-oxa-2,5,13,16,19,22,25,28,31,34,40,47-dodecazatricyclo[22.11.8.84,1... | InChI=1S/C79H127N23O30S/c1-35(2)60(83)75(126)94-44(17-22-51(81)104)66(117)88-37(5)64(115)102-63-39(7)132-59(114)31-49(72(123)93-45(18-23-52(82)105)70(121)91-40(14-8-11-27-80)65(116)86-32-56(109)90-47(79(130)131)21-26-57(110)111)98-69(120)43-19-24-53(106)84-29-13-10-16-42(95-78(63)129)67(118)92-41-15-9-12-28-85-54(107)2... | CC1C(C(=O)NC2CCCCNC(=O)CCC(C(=O)NC(CC(=O)O1)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)CNC(=O)C(NC(=O)C3CCC(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)C(C)C)CC(=O)O)CS)NC2=O)C(C)O)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)N | ['Marinomonasin'] |
169,492,325 | cyclo[Sar-Trp-D-N(Me)aIle-Ile-D-N(Me)Val-N(Me)Val-Sar-N(Me)Val-N(Me)Val-Gly-D-Val-N(Me)Val] | C67H111N13O12 | (3S,6R,9S,12R,15S,21S,24R,30S,33S)-9,12-bis[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,31,34-octamethyl-3,6,21,24,30,33-hexa(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone | InChI=1S/C67H111N13O12/c1-25-42(15)52-63(88)78(22)57(41(13)14)67(92)79(23)55(39(9)10)65(90)74(18)35-50(83)75(19)56(40(11)12)66(91)76(20)53(37(5)6)59(84)69-33-48(81)71-51(36(3)4)62(87)77(21)54(38(7)8)64(89)73(17)34-49(82)70-47(31-44-32-68-46-30-28-27-29-45(44)46)61(86)80(24)58(43(16)26-2)60(85)72-52/h27-30,32,36-43,47,5... | 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)NCC(=O)N[C@@H](C(=O)N([C@H](C(=O)N(CC(=O)N[C@H](C(=O)N([C@@H](C(=O)N1)[C@@H](C)CC)C)CC2=CNC3=CC=CC=C32)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C)C)C)C(C)C)C)C(C)C)C | [] |
169,492,326 | cyclo[Sar-N(Me)Ile-N(Me)Val-Gly-D-Val-N(Me)Ile-Sar-Trp-N(Me)Val-Ile-D-N(Me)Val-N(Me)Thr] | C67H111N13O13 | (3S,6R,9S,12S,15S,21S,24R,30S,33S)-9,21,33-tris[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,31,34-octamethyl-6,12,24,30-tetra(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone | InChI=1S/C67H111N13O13/c1-24-40(12)52-63(89)78(21)55(39(10)11)66(92)80(23)58(43(15)81)65(91)74(17)35-50(84)75(18)57(42(14)26-3)67(93)77(20)53(37(6)7)59(85)69-33-48(82)71-51(36(4)5)62(88)79(22)56(41(13)25-2)64(90)73(16)34-49(83)70-47(31-44-32-68-46-30-28-27-29-45(44)46)61(87)76(19)54(38(8)9)60(86)72-52/h27-30,32,36-43,4... | 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)NCC(=O)N[C@@H](C(=O)N([C@H](C(=O)N(CC(=O)N[C@H](C(=O)N([C@H](C(=O)N1)C(C)C)C)CC2=CNC3=CC=CC=C32)C)[C@@H](C)CC)C)C(C)C)C(C)C)C)[C@@H](C)CC)C)C)[C@@H](C)O)C)C(C)C)C | [] |
169,492,327 | Xenoacremone A | C29H35NO5 | (3R,4R,5S,7R,9S,10R,13R,14R,19S,26S,27R)-13-ethenyl-15,19,26-trihydroxy-5,7-dimethyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(24),11,15,21(25),22-pentaen-17-one | InChI=1S/C29H35NO5/c1-4-17-7-10-19-20-12-14(2)11-15(3)21(20)26-23(19)22(17)25(31)24-27(32)29(34,30-28(24)33)13-16-5-8-18(35-26)9-6-16/h4-10,14-15,17,19-23,26-27,31-32,34H,1,11-13H2,2-3H3,(H,30,33)/t14-,15+,17-,19-,20+,21-,22-,23-,26-,27+,29+/m1/s1 | C[C@@H]1C[C@@H]([C@@H]2[C@@H](C1)[C@H]3C=C[C@H]([C@@H]4[C@@H]3[C@@H]2OC5=CC=C(C[C@@]6([C@H](C(=C4O)C(=O)N6)O)O)C=C5)C=C)C | ['Xenoacremone A'] |
169,492,328 | Xenoacremone B | C29H33NO5 | (1S,3R,4R,7R,8S,10R,12S,13R,14R,21S,22S,28R)-4-ethenyl-21-hydroxy-10,12-dimethyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione | InChI=1S/C29H33NO5/c1-4-17-7-10-19-20-12-14(2)11-15(3)21(20)24-23(19)22(17)25(31)29-26(35-29)28(33,30-27(29)32)13-16-5-8-18(34-24)9-6-16/h4-10,14-15,17,19-24,26,33H,1,11-13H2,2-3H3,(H,30,32)/t14-,15+,17-,19-,20+,21-,22-,23-,24-,26-,28+,29-/m1/s1 | C[C@@H]1C[C@@H]([C@@H]2[C@@H](C1)[C@H]3C=C[C@H]([C@@H]4[C@@H]3[C@@H]2OC5=CC=C(C[C@@]6([C@@H]7[C@@](C4=O)(O7)C(=O)N6)O)C=C5)C=C)C | ['Xenoacremone B'] |
169,492,329 | Xenoacremone C | C30H37NO5 | (3R,4R,5S,7R,9S,10R,13R,14R,19S,26S,27R)-13-ethenyl-15,19-dihydroxy-26-methoxy-5,7-dimethyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(24),11,15,21(25),22-pentaen-17-one | InChI=1S/C30H37NO5/c1-5-18-8-11-20-21-13-15(2)12-16(3)22(21)27-24(20)23(18)26(32)25-28(35-4)30(34,31-29(25)33)14-17-6-9-19(36-27)10-7-17/h5-11,15-16,18,20-24,27-28,32,34H,1,12-14H2,2-4H3,(H,31,33)/t15-,16+,18-,20-,21+,22-,23-,24-,27-,28+,30+/m1/s1 | C[C@@H]1C[C@@H]([C@@H]2[C@@H](C1)[C@H]3C=C[C@H]([C@@H]4[C@@H]3[C@@H]2OC5=CC=C(C[C@@]6([C@H](C(=C4O)C(=O)N6)OC)O)C=C5)C=C)C | ['Xenoacremone C'] |
169,492,330 | Spliceostatin L | C28H43NO8 | [(Z)-5-[[6-[(2E,4E)-1-hydroxy-5-(5-hydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] propanoate | InChI=1S/C28H43NO8/c1-7-25(32)35-19(4)9-11-24(31)29-22-13-18(3)26(36-20(22)5)23(30)12-17(2)8-10-21-14-28(16-34-28)15-27(6,33)37-21/h8-12,18-23,26,30,33H,7,13-16H2,1-6H3,(H,29,31)/b10-8+,11-9-,17-12+ | CCC(=O)OC(C)/C=C\C(=O)NC1CC(C(OC1C)C(/C=C(\C)/C=C/C2CC3(CC(O2)(C)O)CO3)O)C | ['Spliceostatin L'] |
169,492,331 | Spliceostatin M | C29H45NO8 | [(Z)-5-[[6-[(2E,4E)-1-hydroxy-5-(5-hydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate | InChI=1S/C29H45NO8/c1-17(2)27(33)36-20(5)9-11-25(32)30-23-13-19(4)26(37-21(23)6)24(31)12-18(3)8-10-22-14-29(16-35-29)15-28(7,34)38-22/h8-12,17,19-24,26,31,34H,13-16H2,1-7H3,(H,30,32)/b10-8+,11-9-,18-12+ | CC1CC(C(OC1C(/C=C(\C)/C=C/C2CC3(CC(O2)(C)O)CO3)O)C)NC(=O)/C=C\C(C)OC(=O)C(C)C | ['Spliceostatin M'] |
169,492,332 | Secimide | C16H23NO6 | methyl (E,7R)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-2,4-dimethyl-5-oxooct-2-enoate | InChI=1S/C16H23NO6/c1-9(4-10(2)16(22)23-3)13(19)8-12(18)5-11-6-14(20)17-15(21)7-11/h4,9,11-12,18H,5-8H2,1-3H3,(H,17,20,21)/b10-4+/t9?,12-/m1/s1 | CC(/C=C(\C)/C(=O)OC)C(=O)C[C@@H](CC1CC(=O)NC(=O)C1)O | ['Secimide'] |
169,492,333 | (11E)-18-hydroxy-3-methyl-7-[(E)-1,5,7,9,11-pentahydroxy-3,6,6,10-tetramethyl-12-(4-methylidene-5-oxooxolan-2-yl)dodec-2-enyl]-6,9,17-trioxatricyclo[14.2.1.15,8]icosa-2,11-dien-10-one | C39H60O12 | (11E)-18-hydroxy-3-methyl-7-[(E)-1,5,7,9,11-pentahydroxy-3,6,6,10-tetramethyl-12-(4-methylidene-5-oxooxolan-2-yl)dodec-2-enyl]-6,9,17-trioxatricyclo[14.2.1.15,8]icosa-2,11-dien-10-one | InChI=1S/C39H60O12/c1-21-12-25-17-26(49-38(25)47)10-8-7-9-11-35(45)51-32-19-27(13-21)48-36(32)31(42)14-22(2)15-33(43)39(5,6)34(44)20-30(41)24(4)29(40)18-28-16-23(3)37(46)50-28/h9,11-12,14,24-34,36,38,40-44,47H,3,7-8,10,13,15-20H2,1-2,4-6H3/b11-9+,21-12?,22-14+ | CC1=CC2CC(CCC/C=C/C(=O)OC3CC(C1)OC3C(/C=C(\C)/CC(C(C)(C)C(CC(C(C)C(CC4CC(=C)C(=O)O4)O)O)O)O)O)OC2O | [] |
169,492,334 | Dihydrotetrachlorizine | C18H12Cl4N2O4 | 3-[3-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2,6-dihydroxyphenyl]-1-(4,5-dichloro-1H-pyrrol-2-yl)propan-1-one | InChI=1S/C18H12Cl4N2O4/c19-9-5-11(23-17(9)21)14(26)4-1-7-13(25)3-2-8(15(7)27)16(28)12-6-10(20)18(22)24-12/h2-3,5-6,23-25,27H,1,4H2 | C1=CC(=C(C(=C1C(=O)C2=CC(=C(N2)Cl)Cl)O)CCC(=O)C3=CC(=C(N3)Cl)Cl)O | ['Dihydrotetrachlorizine'] |
169,492,335 | Tetrachlorizine | C18H10Cl4N2O4 | (E)-3-[3-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2,6-dihydroxyphenyl]-1-(4,5-dichloro-1H-pyrrol-2-yl)prop-2-en-1-one | InChI=1S/C18H10Cl4N2O4/c19-9-5-11(23-17(9)21)14(26)4-1-7-13(25)3-2-8(15(7)27)16(28)12-6-10(20)18(22)24-12/h1-6,23-25,27H/b4-1+ | C1=CC(=C(C(=C1C(=O)C2=CC(=C(N2)Cl)Cl)O)/C=C/C(=O)C3=CC(=C(N3)Cl)Cl)O | ['Tetrachlorizine'] |
169,492,336 | (2Z,4E,6E,9S,10E)-9-hydroxydodeca-2,4,6,10-tetraenoic acid | C12H16O3 | (2Z,4E,6E,9S,10E)-9-hydroxydodeca-2,4,6,10-tetraenoic acid | InChI=1S/C12H16O3/c1-2-8-11(13)9-6-4-3-5-7-10-12(14)15/h2-8,10-11,13H,9H2,1H3,(H,14,15)/b5-3+,6-4+,8-2+,10-7-/t11-/m1/s1 | C/C=C/[C@H](C/C=C/C=C/C=C\C(=O)O)O | [] |
169,492,337 | Fabrubactin A | C44H66N9O16S+ | 2-[[3-[[3-carboxy-4-[1-[4-[[2-[[1-[[2-[(6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-4-oxobutyl]amino]-3-oxopropyl]carbamoyl]-2,4-dihydroxyundecanoic acid | InChI=1S/C44H65N9O16S/c1-6-7-8-9-10-11-28(54)19-44(69,42(66)67)39(62)46-14-12-33(57)45-15-13-43(68,41(64)65)40(63)50-25(3)38-52-29(23-70-38)37(61)48-20-34(58)49-24(2)36(60)47-21-35(59)51-27-16-26-17-31(55)32(56)18-30(26)53(4,5)22-27/h17-18,23-25,27-28,54,68-69H,6-16,19-22H2,1-5H3,(H10-,45,46,47,48,49,50,51,55,56,57,58,... | CCCCCCCC(CC(C(=O)NCCC(=O)NCCC(C(=O)NC(C)C1=NC(=CS1)C(=O)NCC(=O)NC(C)C(=O)NCC(=O)NC2CC3=CC(=C(C=C3[N+](C2)(C)C)O)O)(C(=O)O)O)(C(=O)O)O)O | ['Fabrubactin A'] |
169,492,338 | Fabrubactin B | C44H66N9O16S+ | 2-[[1-[[3-carboxy-4-[1-[4-[[2-[[1-[[2-[(6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-4-oxobutyl]amino]-1-oxopropan-2-yl]carbamoyl]-2,4-dihydroxyundecanoic acid | InChI=1S/C44H65N9O16S/c1-7-8-9-10-11-12-28(54)18-44(69,42(66)67)40(63)49-24(3)35(59)45-14-13-43(68,41(64)65)39(62)50-25(4)38-52-29(22-70-38)37(61)47-19-33(57)48-23(2)36(60)46-20-34(58)51-27-15-26-16-31(55)32(56)17-30(26)53(5,6)21-27/h16-17,22-25,27-28,54,68-69H,7-15,18-21H2,1-6H3,(H10-,45,46,47,48,49,50,51,55,56,57,58,... | CCCCCCCC(CC(C(=O)NC(C)C(=O)NCCC(C(=O)NC(C)C1=NC(=CS1)C(=O)NCC(=O)NC(C)C(=O)NCC(=O)NC2CC3=CC(=C(C=C3[N+](C2)(C)C)O)O)(C(=O)O)O)(C(=O)O)O)O | ['Fabrubactin B'] |
169,492,339 | Epemicin A | C76H132N2O32 | (1S,3R,4S,7S,9R,10S,15S,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(3S,4R,5R,6S)-6-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-ethyl-4-hydroxy-5-methyloct-1-enyl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylo... | InChI=1S/C76H132N2O32/c1-14-42(59(87)36(7)51(15-2)104-57-30-75(13,78)70(96)41(12)100-57)19-22-44-21-17-34(5)58(86)37(8)52(105-73-67(95)65(93)63(91)54(31-79)107-73)28-49(83)35(6)48(82)25-45-26-50(84)71(97)76(98,110-45)29-53(33(4)16-20-43(80)24-47(81)32(3)18-23-55(85)103-44)106-74-69(109-72-66(94)64(92)61(89)39(10)101-72... | CC[C@@H](C=C[C@@H]1CC=C([C@H]([C@H]([C@@H](C[C@H]([C@H]([C@@H](C[C@@H]2C[C@@H]([C@H]([C@@](O2)(C[C@H]([C@H](C=C[C@H](C[C@H]([C@H](C=CC(=O)O1)C)O)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)N)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)O)O)O)O)C)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O... | ['Epemicin A'] |
169,492,340 | Epemicin B | C70H122N2O27 | (1S,3R,4S,7S,9R,10S,15S,19S,20S,21R,23R,24R,25R,27R,29S,30R)-15-[(3S,4R,5R,6S)-6-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-ethyl-4-hydroxy-5-methyloct-1-enyl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylo... | InChI=1S/C70H122N2O27/c1-14-41(57(81)36(8)51(15-2)95-55-30-69(13,72)65(87)40(12)91-55)19-22-43-21-17-33(5)56(80)35(7)49(77)28-48(76)34(6)47(75)25-44-26-50(78)66(88)70(89,99-44)29-52(32(4)16-20-42(73)24-46(74)31(3)18-23-53(79)94-43)96-68-64(98-67-62(86)61(85)59(83)38(10)92-67)63(60(84)39(11)93-68)97-54-27-45(71)58(82)37... | CC[C@@H](C=C[C@@H]1CC=C([C@H]([C@H]([C@@H](C[C@H]([C@H]([C@@H](C[C@@H]2C[C@@H]([C@H]([C@@](O2)(C[C@H]([C@H](C=C[C@H](C[C@H]([C@H](C=CC(=O)O1)C)O)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)N)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)O)O)O)O)C)O)O)C)O)C)[C@H]([C@@H](C)[C@H](CC)O[C@H]6... | ['Epemicin B'] |
169,492,341 | Botcinin I | C20H30O7 | [(2S,3R,4R,4aS,7R,8S,8aR)-8-hydroxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (E)-4-oxooct-2-enoate | InChI=1S/C20H30O7/c1-6-7-8-14(21)9-10-15(22)25-16-11(2)18-20(5,27-13(16)4)17(23)12(3)19(24)26-18/h9-13,16-18,23H,6-8H2,1-5H3/b10-9+/t11-,12-,13+,16-,17+,18+,20-/m1/s1 | CCCCC(=O)/C=C/C(=O)O[C@@H]1[C@H]([C@H]2[C@@]([C@H]([C@H](C(=O)O2)C)O)(O[C@H]1C)C)C | ['Botcinin I'] |
169,492,342 | Botcinin J | C24H36O8 | [(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (Z)-4-oxodec-2-enoate | InChI=1S/C24H36O8/c1-7-8-9-10-11-18(26)12-13-19(27)30-20-14(2)21-24(6,32-16(20)4)22(29-17(5)25)15(3)23(28)31-21/h12-16,20-22H,7-11H2,1-6H3/b13-12-/t14-,15-,16+,20-,21+,22+,24+/m1/s1 | CCCCCCC(=O)/C=C\C(=O)O[C@@H]1[C@H]([C@H]2[C@@]([C@H]([C@H](C(=O)O2)C)OC(=O)C)(O[C@H]1C)C)C | ['Botcinin J'] |
169,492,343 | Botcinin K | C22H34O7 | [(2R,3R,4S,4aS,7R,8S,8aR)-2-acetyl-8-hydroxy-2,4,7,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-3H-pyrano[3,2-b]pyran-3-yl] (E)-oct-2-enoate | InChI=1S/C22H34O7/c1-7-8-9-10-11-12-16(24)27-18-14(3)19-22(6,29-21(18,5)15(4)23)17(25)13(2)20(26)28-19/h11-14,17-19,25H,7-10H2,1-6H3/b12-11+/t13-,14-,17+,18-,19+,21+,22-/m1/s1 | CCCCC/C=C/C(=O)O[C@@H]1[C@H]([C@H]2[C@@]([C@H]([C@H](C(=O)O2)C)O)(O[C@@]1(C)C(=O)C)C)C | ['Botcinin K'] |
169,492,344 | Cinbotolide D | C12H20O6 | (3R,4S,5R)-5-[(3R,4R,5S)-4,5-dihydroxy-3,5-dimethyloxolan-2-yl]-4-hydroxy-3,5-dimethyloxolan-2-one | InChI=1S/C12H20O6/c1-5-8(14)12(4,16)17-9(5)11(3)7(13)6(2)10(15)18-11/h5-9,13-14,16H,1-4H3/t5-,6-,7+,8-,9?,11-,12+/m1/s1 | C[C@@H]1[C@H]([C@@](OC1[C@]2([C@H]([C@H](C(=O)O2)C)O)C)(C)O)O | ['Cinbotolide D'] |
169,492,345 | Hancockiamide A | C29H32N2O4 | (E)-1-[(2S,5S)-5-benzyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one | InChI=1S/C29H32N2O4/c1-34-26-17-23(18-27(35-2)29(26)33)16-25-19-30-24(15-22-11-7-4-8-12-22)20-31(25)28(32)14-13-21-9-5-3-6-10-21/h3-14,17-18,24-25,30,33H,15-16,19-20H2,1-2H3/b14-13+/t24-,25-/m0/s1 | COC1=CC(=CC(=C1O)OC)C[C@H]2CN[C@H](CN2C(=O)/C=C/C3=CC=CC=C3)CC4=CC=CC=C4 | ['Hancockiamide A'] |
169,492,346 | Hancockiamide B | C31H34N2O5 | (E)-1-[(2S,5S)-4-acetyl-5-benzyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one | InChI=1S/C31H34N2O5/c1-22(34)32-20-27(17-25-18-28(37-2)31(36)29(19-25)38-3)33(21-26(32)16-24-12-8-5-9-13-24)30(35)15-14-23-10-6-4-7-11-23/h4-15,18-19,26-27,36H,16-17,20-21H2,1-3H3/b15-14+/t26-,27-/m0/s1 | CC(=O)N1C[C@@H](N(C[C@@H]1CC2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3)CC4=CC(=C(C(=C4)OC)O)OC | ['Hancockiamide B'] |
169,492,347 | Hancockiamide D | C20H26N2O3 | 4-[[(2S,5S)-5-benzylpiperazin-2-yl]methyl]-2,6-dimethoxyphenol | InChI=1S/C20H26N2O3/c1-24-18-10-15(11-19(25-2)20(18)23)9-17-13-21-16(12-22-17)8-14-6-4-3-5-7-14/h3-7,10-11,16-17,21-23H,8-9,12-13H2,1-2H3/t16-,17-/m0/s1 | COC1=CC(=CC(=C1O)OC)C[C@H]2CN[C@H](CN2)CC3=CC=CC=C3 | ['Hancockiamide D'] |
169,492,348 | Hancockiamide E | C31H34N2O7 | (E)-1-[(2S,5S)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one | InChI=1S/C31H34N2O7/c1-36-25-13-22(14-26(37-2)30(25)35)12-24-17-32-23(11-21-15-27(38-3)31-28(16-21)39-19-40-31)18-33(24)29(34)10-9-20-7-5-4-6-8-20/h4-10,13-16,23-24,32,35H,11-12,17-19H2,1-3H3/b10-9+/t23-,24-/m0/s1 | COC1=CC(=CC(=C1O)OC)C[C@H]2CN[C@H](CN2C(=O)/C=C/C3=CC=CC=C3)CC4=CC5=C(C(=C4)OC)OCO5 | ['Hancockiamide E'] |
169,492,349 | Hancockiamide F | C31H32N2O6 | (E)-N-[(2S)-2-[acetyl-[3-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxopropyl]amino]-3-phenylpropyl]-3-phenylprop-2-enamide | InChI=1S/C31H32N2O6/c1-22(34)33(20-27(35)16-25-17-28(37-2)31-29(18-25)38-21-39-31)26(15-24-11-7-4-8-12-24)19-32-30(36)14-13-23-9-5-3-6-10-23/h3-14,17-18,26H,15-16,19-21H2,1-2H3,(H,32,36)/b14-13+/t26-/m0/s1 | CC(=O)N(CC(=O)CC1=CC2=C(C(=C1)OC)OCO2)[C@@H](CC3=CC=CC=C3)CNC(=O)/C=C/C4=CC=CC=C4 | ['Hancockiamide F'] |
169,492,350 | Hancockiamide G | C29H30N2O4 | (E)-1-[(2S,5S)-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one | InChI=1S/C29H30N2O4/c1-33-26-16-23(17-27-29(26)35-20-34-27)15-25-18-30-24(14-22-10-6-3-7-11-22)19-31(25)28(32)13-12-21-8-4-2-5-9-21/h2-13,16-17,24-25,30H,14-15,18-20H2,1H3/b13-12+/t24-,25-/m0/s1 | COC1=CC(=CC2=C1OCO2)C[C@H]3CN[C@H](CN3C(=O)/C=C/C4=CC=CC=C4)CC5=CC=CC=C5 | ['Hancockiamide G'] |
169,492,351 | Hancockiamide H | C20H24N2O3 | (2S,5S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazine | InChI=1S/C20H24N2O3/c1-23-18-9-15(10-19-20(18)25-13-24-19)8-17-12-21-16(11-22-17)7-14-5-3-2-4-6-14/h2-6,9-10,16-17,21-22H,7-8,11-13H2,1H3/t16-,17-/m0/s1 | COC1=CC(=CC2=C1OCO2)C[C@H]3CN[C@H](CN3)CC4=CC=CC=C4 | ['Hancockiamide H'] |
169,492,352 | Hancockiamide I | C38H36N2O5 | (E)-1-[(2S,5S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one | InChI=1S/C38H36N2O5/c1-43-34-23-31(24-35-38(34)45-27-44-35)22-33-26-39(36(41)19-17-28-11-5-2-6-12-28)32(21-30-15-9-4-10-16-30)25-40(33)37(42)20-18-29-13-7-3-8-14-29/h2-20,23-24,32-33H,21-22,25-27H2,1H3/b19-17+,20-18+/t32-,33-/m0/s1 | COC1=CC(=CC2=C1OCO2)C[C@H]3CN([C@H](CN3C(=O)/C=C/C4=CC=CC=C4)CC5=CC=CC=C5)C(=O)/C=C/C6=CC=CC=C6 | ['Hancockiamide I'] |
169,492,353 | Xenocockiamide B | C27H28N2O | (E)-1-[(2S,5S)-2,5-dibenzylpiperazin-1-yl]-3-phenylprop-2-en-1-one | InChI=1S/C27H28N2O/c30-27(17-16-22-10-4-1-5-11-22)29-21-25(18-23-12-6-2-7-13-23)28-20-26(29)19-24-14-8-3-9-15-24/h1-17,25-26,28H,18-21H2/b17-16+/t25-,26-/m0/s1 | C1[C@@H](N(C[C@@H](N1)CC2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3)CC4=CC=CC=C4 | ['Xenocockiamide B'] |
169,492,354 | Xenocockiamide C | C36H34N2O2 | (E)-1-[(2S,5S)-2,5-dibenzyl-4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one | InChI=1S/C36H34N2O2/c39-35(23-21-29-13-5-1-6-14-29)37-27-34(26-32-19-11-4-12-20-32)38(28-33(37)25-31-17-9-3-10-18-31)36(40)24-22-30-15-7-2-8-16-30/h1-24,33-34H,25-28H2/b23-21+,24-22+/t33-,34-/m0/s1 | C1N([C@H](CN([C@H]1CC2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3)CC4=CC=CC=C4)C(=O)/C=C/C5=CC=CC=C5 | ['Xenocockiamide C'] |
169,492,355 | Xenocockiamide D | C34H32N2O2 | (E)-1-[(2S,5S)-4-benzoyl-2,5-dibenzylpiperazin-1-yl]-3-phenylprop-2-en-1-one | InChI=1S/C34H32N2O2/c37-33(22-21-27-13-5-1-6-14-27)35-25-32(24-29-17-9-3-10-18-29)36(34(38)30-19-11-4-12-20-30)26-31(35)23-28-15-7-2-8-16-28/h1-22,31-32H,23-26H2/b22-21+/t31-,32-/m0/s1 | C1[C@@H](N(C[C@@H](N1C(=O)/C=C/C2=CC=CC=C2)CC3=CC=CC=C3)C(=O)C4=CC=CC=C4)CC5=CC=CC=C5 | ['Xenocockiamide D'] |
169,492,356 | Rubiginone J | C20H16O6 | (2S,3S,4S)-2,4-dihydroxy-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione | InChI=1S/C20H16O6/c1-8-16(21)10-6-7-11-14(15(10)20(25)17(8)22)19(24)9-4-3-5-12(26-2)13(9)18(11)23/h3-8,16-17,21-22H,1-2H3/t8-,16-,17-/m0/s1 | C[C@H]1[C@@H](C2=C(C(=O)[C@H]1O)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4OC)O | ['Rubiginone J'] |
169,492,357 | Rubiginone K | C20H20O6 | (1R,2S,3S,4S,12S)-1,2,4,12-tetrahydroxy-8-methoxy-3-methyl-2,3,4,12-tetrahydro-1H-benzo[a]anthracen-7-one | InChI=1S/C20H20O6/c1-8-16(21)10-6-7-11-14(15(10)20(25)17(8)22)19(24)9-4-3-5-12(26-2)13(9)18(11)23/h3-8,16-17,19-22,24-25H,1-2H3/t8-,16-,17-,19-,20+/m0/s1 | C[C@@H]1[C@@H]([C@@H](C2=C([C@H]1O)C=CC3=C2[C@H](C4=C(C3=O)C(=CC=C4)OC)O)O)O | ['Rubiginone K'] |
169,492,358 | Rubiginone L | C20H20O5 | (1S,3R,4S,12S)-1,4,12-trihydroxy-8-methoxy-3-methyl-2,3,4,12-tetrahydro-1H-benzo[a]anthracen-7-one | InChI=1S/C20H20O5/c1-9-8-13(21)15-11(18(9)22)6-7-12-17(15)20(24)10-4-3-5-14(25-2)16(10)19(12)23/h3-7,9,13,18,20-22,24H,8H2,1-2H3/t9-,13+,18+,20+/m1/s1 | C[C@@H]1C[C@@H](C2=C([C@H]1O)C=CC3=C2[C@H](C4=C(C3=O)C(=CC=C4)OC)O)O | ['Rubiginone L'] |
169,492,359 | Rubiginone M | C20H16O5 | (2S,3S)-2-hydroxy-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione | InChI=1S/C20H16O5/c1-9-8-10-6-7-12-16(14(10)20(24)17(9)21)19(23)11-4-3-5-13(25-2)15(11)18(12)22/h3-7,9,17,21H,8H2,1-2H3/t9-,17-/m0/s1 | C[C@H]1CC2=C(C(=O)[C@H]1O)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4OC | ['Rubiginone M'] |
169,492,360 | Rubiginone N | C22H18O7 | [(2S,3R,4S)-2-hydroxy-8-methoxy-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-benzo[a]anthracen-4-yl] acetate | InChI=1S/C22H18O7/c1-9-18(24)21(27)17-13(22(9)29-10(2)23)8-7-12-16(17)20(26)11-5-4-6-14(28-3)15(11)19(12)25/h4-9,18,22,24H,1-3H3/t9-,18+,22+/m1/s1 | C[C@@H]1[C@@H](C(=O)C2=C([C@H]1OC(=O)C)C=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)OC)O | ['Rubiginone N'] |
169,492,361 | Penigainamide A | C21H23ClN2O8S3 | (1R,3R,4R,7R,8S,12S,13S)-4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.01,10.03,8]octadec-5-ene-11,17-dione | InChI=1S/C21H23ClN2O8S3/c1-23-13-16(9-4-6-11(30-2)15(31-3)14(9)26)33-35-34-21(19(23)28)8-20(29)12(22)7-5-10(25)17(20)32-24(21)18(13)27/h4-7,10,12-13,16-17,25-26,29H,8H2,1-3H3/t10-,12-,13-,16+,17+,20+,21-/m1/s1 | CN1[C@@H]2[C@@H](SSS[C@@]3(C1=O)C[C@@]4([C@@H](C=C[C@H]([C@@H]4ON3C2=O)O)Cl)O)C5=C(C(=C(C=C5)OC)OC)O | ['Penigainamide A'] |
169,492,362 | Penigainamide B | C21H22N2O8S | (1R,3S,5S,8R,9S,13S,17S)-8-hydroxy-17-(2-hydroxy-3,4-dimethoxyphenyl)-14-methyl-4,10-dioxa-16-thia-11,14-diazapentacyclo[11.2.2.01,11.03,5.03,9]heptadec-6-ene-12,15-dione | InChI=1S/C21H22N2O8S/c1-22-13-16(9-4-6-11(28-2)15(29-3)14(9)25)32-21(19(22)27)8-20-12(30-20)7-5-10(24)17(20)31-23(21)18(13)26/h4-7,10,12-13,16-17,24-25H,8H2,1-3H3/t10-,12+,13-,16+,17+,20+,21-/m1/s1 | CN1[C@@H]2[C@@H](S[C@@]3(C1=O)C[C@@]45[C@@H](O4)C=C[C@H]([C@@H]5ON3C2=O)O)C6=C(C(=C(C=C6)OC)OC)O | ['Penigainamide B'] |
169,492,363 | Penigainamide C | C21H23ClN2O8S | (1R,3R,4R,7R,8S,12S,16S)-4-chloro-3,7-dihydroxy-16-(2-hydroxy-3,4-dimethoxyphenyl)-13-methyl-9-oxa-15-thia-10,13-diazatetracyclo[10.2.2.01,10.03,8]hexadec-5-ene-11,14-dione | InChI=1S/C21H23ClN2O8S/c1-23-13-16(9-4-6-11(30-2)15(31-3)14(9)26)33-21(19(23)28)8-20(29)12(22)7-5-10(25)17(20)32-24(21)18(13)27/h4-7,10,12-13,16-17,25-26,29H,8H2,1-3H3/t10-,12-,13-,16+,17+,20+,21-/m1/s1 | CN1[C@@H]2[C@@H](S[C@@]3(C1=O)C[C@@]4([C@@H](C=C[C@H]([C@@H]4ON3C2=O)O)Cl)O)C5=C(C(=C(C=C5)OC)OC)O | ['Penigainamide C'] |
169,492,364 | (1R,3S,7E,9R,10E,12E,14Z,17S,18E,20R)-9,17-dihydroxy-8,11,15-trimethyl-3-[(1S)-1-[(5S,7R,8R)-8-methyl-1,6-dioxaspiro[4.5]dec-3-en-7-yl]ethyl]-4,21-dioxabicyclo[18.1.0]henicosa-7,10,12,14,18-pentaene-5,16-dione | C33H44O8 | (1R,3S,7E,9R,10E,12E,14Z,17S,18E,20R)-9,17-dihydroxy-8,11,15-trimethyl-3-[(1S)-1-[(5S,7R,8R)-8-methyl-1,6-dioxaspiro[4.5]dec-3-en-7-yl]ethyl]-4,21-dioxabicyclo[18.1.0]henicosa-7,10,12,14,18-pentaene-5,16-dione | InChI=1S/C33H44O8/c1-20-8-6-9-22(3)31(37)25(34)11-12-27-29(39-27)19-28(40-30(36)13-10-21(2)26(35)18-20)24(5)32-23(4)14-16-33(41-32)15-7-17-38-33/h6-12,15,18,23-29,32,34-35H,13-14,16-17,19H2,1-5H3/b8-6+,12-11+,20-18+,21-10+,22-9-/t23-,24+,25+,26-,27-,28+,29-,32-,33-/m1/s1 | C[C@@H]1CC[C@@]2(C=CCO2)O[C@H]1[C@@H](C)[C@@H]3C[C@@H]4[C@H](O4)/C=C/[C@@H](C(=O)/C(=C\C=C\C(=C\[C@H](/C(=C/CC(=O)O3)/C)O)\C)/C)O | [] |
169,492,365 | [2-(13-Methyltetradecanoyloxy)-3-(13-methyltetradecoxy)propyl] 13-methyltetradecanoate | C48H94O5 | [(2S)-2-(13-methyltetradecanoyloxy)-3-(13-methyltetradecoxy)propyl] 13-methyltetradecanoate | InChI=1S/C48H94O5/c1-43(2)35-29-23-17-11-7-8-16-22-28-34-40-51-41-46(53-48(50)39-33-27-21-15-10-13-19-25-31-37-45(5)6)42-52-47(49)38-32-26-20-14-9-12-18-24-30-36-44(3)4/h43-46H,7-42H2,1-6H3/t46-/m0/s1 | CC(C)CCCCCCCCCCCCOC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C | [] |
169,492,366 | Shuangdaolide B | C33H46O8 | (1R,4R,6S,10E,12R,13E,15E,17R)-4,12,19-trihydroxy-11,14,18-trimethyl-6-[(1S)-1-[(5S,7R,8R)-8-methyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-7-oxabicyclo[15.3.0]icosa-2,10,13,15,18-pentaene-8,20-dione | InChI=1S/C33H46O8/c1-19-7-10-25-22(4)30(37)31(38)26(25)11-9-24(34)18-28(40-29(36)12-8-20(2)27(35)17-19)23(5)32-21(3)13-15-33(41-32)14-6-16-39-33/h7-11,17,21,23-28,32,34-35,37H,6,12-16,18H2,1-5H3/b10-7+,11-9?,19-17+,20-8+/t21-,23+,24+,25+,26-,27-,28+,32-,33-/m1/s1 | C[C@@H]1CC[C@@]2(CCCO2)O[C@H]1[C@@H](C)[C@@H]3C[C@H](C=C[C@@H]4[C@@H](/C=C/C(=C/[C@H](/C(=C/CC(=O)O3)/C)O)/C)C(=C(C4=O)O)C)O | ['Shuangdaolide B'] |
169,492,367 | Shuangdaolide C | C33H44O8 | (1R,2Z,4R,6S,7S,8R,12E,14R,15E,19R)-8-[(2R)-4-(furan-2-yl)butan-2-yl]-4,6,14,21-tetrahydroxy-7,13,16,20-tetramethyl-9-oxabicyclo[17.3.0]docosa-2,12,15,17,20-pentaene-10,22-dione | InChI=1S/C33H44O8/c1-19-8-13-26-22(4)31(38)32(39)27(26)14-11-24(34)18-29(36)23(5)33(21(3)9-12-25-7-6-16-40-25)41-30(37)15-10-20(2)28(35)17-19/h6-8,10-11,13-14,16-17,21,23-24,26-29,33-36,38H,9,12,15,18H2,1-5H3/b13-8?,14-11-,19-17+,20-10+/t21-,23+,24+,26+,27-,28-,29+,33-/m1/s1 | C[C@H]1[C@H](C[C@H](/C=C\[C@@H]2[C@@H](C=C/C(=C/[C@H](/C(=C/CC(=O)O[C@@H]1[C@H](C)CCC3=CC=CO3)/C)O)/C)C(=C(C2=O)O)C)O)O | ['Shuangdaolide C'] |
169,492,368 | Shuangdaolide D | C33H46O8 | (1R,2Z,4R,6S,7S,8R,12E,14R,15E,19R)-4,6,14,21-tetrahydroxy-7,13,16,20-tetramethyl-8-[(E,2R)-5-oxooct-6-en-2-yl]-9-oxabicyclo[17.3.0]docosa-2,12,15,17,20-pentaene-10,22-dione | InChI=1S/C33H46O8/c1-7-8-24(34)12-10-21(4)33-23(6)29(37)18-25(35)13-15-27-26(22(5)31(39)32(27)40)14-9-19(2)17-28(36)20(3)11-16-30(38)41-33/h7-9,11,13-15,17,21,23,25-29,33,35-37,39H,10,12,16,18H2,1-6H3/b8-7+,14-9?,15-13-,19-17+,20-11+/t21-,23+,25+,26+,27-,28-,29+,33-/m1/s1 | C/C=C/C(=O)CC[C@@H](C)[C@@H]1[C@H]([C@H](C[C@H](/C=C\[C@@H]2[C@@H](C=C/C(=C/[C@H](/C(=C/CC(=O)O1)/C)O)/C)C(=C(C2=O)O)C)O)O)C | ['Shuangdaolide D'] |
169,492,369 | Shuangdaolide E | C33H46O7 | (4E,6R,7E,9E,11E,14S,15E,17E,20S,21S,22R)-6,14,20-trihydroxy-5,8,12,21-tetramethyl-22-[(E,2R)-5-oxooct-6-en-2-yl]-1-oxacyclodocosa-4,7,9,11,15,17-hexaene-2,13-dione | InChI=1S/C33H46O7/c1-7-12-27(34)19-17-25(5)33-26(6)28(35)15-9-8-10-16-29(36)32(39)24(4)14-11-13-22(2)21-30(37)23(3)18-20-31(38)40-33/h7-14,16,18,21,25-26,28-30,33,35-37H,15,17,19-20H2,1-6H3/b9-8+,12-7+,13-11+,16-10+,22-21+,23-18+,24-14+/t25-,26+,28+,29+,30-,33-/m1/s1 | C/C=C/C(=O)CC[C@@H](C)[C@@H]1[C@H]([C@H](C/C=C/C=C/[C@@H](C(=O)/C(=C/C=C/C(=C/[C@H](/C(=C/CC(=O)O1)/C)O)/C)/C)O)O)C | ['Shuangdaolide E'] |
169,492,370 | Shuangdaolides F | C33H48O7 | (4E,6R,7E,9E,11E,14S,15E,17E,20S,21S,22R)-6,14,20-trihydroxy-5,8,12,21-tetramethyl-22-[(2R)-5-oxooctan-2-yl]-1-oxacyclodocosa-4,7,9,11,15,17-hexaene-2,13-dione | InChI=1S/C33H48O7/c1-7-12-27(34)19-17-25(5)33-26(6)28(35)15-9-8-10-16-29(36)32(39)24(4)14-11-13-22(2)21-30(37)23(3)18-20-31(38)40-33/h8-11,13-14,16,18,21,25-26,28-30,33,35-37H,7,12,15,17,19-20H2,1-6H3/b9-8+,13-11+,16-10+,22-21+,23-18+,24-14+/t25-,26+,28+,29+,30-,33-/m1/s1 | CCCC(=O)CC[C@@H](C)[C@@H]1[C@H]([C@H](C/C=C/C=C/[C@@H](C(=O)/C(=C/C=C/C(=C/[C@H](/C(=C/CC(=O)O1)/C)O)/C)/C)O)O)C | ['Shuangdaolides F'] |
169,492,371 | Aspergilol C | C25H40O | (1S,2Z,6S,7S,10R,13S,14R,16S,17S)-2,6,10,13-tetramethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadeca-2,11-dien-14-ol | InChI=1S/C25H40O/c1-14(2)20-12-24(26)25(6)13-22-16(4)7-9-18-15(3)8-10-19(18)17(5)21(22)11-23(20)25/h13-16,18,20-21,23-24,26H,7-12H2,1-6H3/b19-17-/t15-,16+,18-,20-,21+,23-,24+,25+/m0/s1 | C[C@H]1CC/C/2=C(/[C@H]3C[C@H]4[C@@H](C[C@H]([C@@]4(C=C3[C@@H](CC[C@@H]12)C)C)O)C(C)C)\C | ['Aspergilol C'] |
169,492,372 | Sesbanimide D | C15H21NO7 | 4-[5-hydroxy-6-[3-(hydroxymethyl)-2-methylbut-3-enoyl]-1,3-dioxan-4-yl]piperidine-2,6-dione | InChI=1S/C15H21NO7/c1-7(5-17)8(2)12(20)15-13(21)14(22-6-23-15)9-3-10(18)16-11(19)4-9/h8-9,13-15,17,21H,1,3-6H2,2H3,(H,16,18,19) | CC(C(=C)CO)C(=O)C1C(C(OCO1)C2CC(=O)NC(=O)C2)O | ['Sesbanimide D'] |
169,492,373 | Sesbanimide E | C15H23NO6 | 4-[2-hydroxy-6-(hydroxymethyl)-3-methoxy-5-methyl-4-oxohept-6-enyl]piperidine-2,6-dione | InChI=1S/C15H23NO6/c1-8(7-17)9(2)14(21)15(22-3)11(18)4-10-5-12(19)16-13(20)6-10/h9-11,15,17-18H,1,4-7H2,2-3H3,(H,16,19,20) | CC(C(=C)CO)C(=O)C(C(CC1CC(=O)NC(=O)C1)O)OC | ['Sesbanimide E'] |
169,492,374 | Sesbanimide F | C26H37NO9 | (2E,4E)-11-[7-(2,6-dioxopiperidin-4-yl)-6-hydroxy-5-methoxy-3-methyl-2-methylidene-4-oxoheptoxy]-11-oxoundeca-2,4-dienoic acid | InChI=1S/C26H37NO9/c1-17(16-36-24(33)12-10-8-6-4-5-7-9-11-23(31)32)18(2)25(34)26(35-3)20(28)13-19-14-21(29)27-22(30)15-19/h5,7,9,11,18-20,26,28H,1,4,6,8,10,12-16H2,2-3H3,(H,31,32)(H,27,29,30)/b7-5+,11-9+ | CC(C(=C)COC(=O)CCCCC/C=C/C=C/C(=O)O)C(=O)C(C(CC1CC(=O)NC(=O)C1)O)OC | ['Sesbanimide F'] |
169,492,375 | Funiculolide A | C24H30O5 | (1S,3R,13S,16R,21S)-3,13,17,17,21-pentamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-4(8),10-diene-7,9,18-trione | InChI=1S/C24H30O5/c1-21(2)15-6-9-24(5)16(22(15,3)8-7-17(21)26)11-23(4)13-12-28-20(27)19(13)14(25)10-18(23)29-24/h10,15-16H,6-9,11-12H2,1-5H3/t15-,16-,22-,23+,24-/m0/s1 | C[C@]12CCC(=O)C([C@@H]1CC[C@]3([C@H]2C[C@@]4(C5=C(C(=O)C=C4O3)C(=O)OC5)C)C)(C)C | ['Funiculolide A'] |
169,492,376 | Funiculolide B | C24H32O5 | (1S,3R,4R,8S,13S,16R,21S)-3,13,17,17,21-pentamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicos-10-ene-7,9,18-trione | InChI=1S/C24H32O5/c1-21(2)15-6-9-24(5)16(22(15,3)8-7-17(21)26)11-23(4)13-12-28-20(27)19(13)14(25)10-18(23)29-24/h10,13,15-16,19H,6-9,11-12H2,1-5H3/t13-,15+,16+,19+,22+,23-,24+/m1/s1 | C[C@]12CCC(=O)C([C@@H]1CC[C@]3([C@H]2C[C@@]4([C@@H]5COC(=O)[C@@H]5C(=O)C=C4O3)C)C)(C)C | ['Funiculolide B'] |
169,492,377 | Funiculolide C | C24H32O6 | (1S,3R,4R,8S,13S,15R,16R,21S)-15-hydroxy-3,13,17,17,21-pentamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicos-10-ene-7,9,18-trione | InChI=1S/C24H32O6/c1-21(2)16(27)6-7-22(3)15-10-23(4)12-11-29-20(28)18(12)13(25)8-17(23)30-24(15,5)9-14(26)19(21)22/h8,12,14-15,18-19,26H,6-7,9-11H2,1-5H3/t12-,14-,15+,18+,19+,22-,23-,24+/m1/s1 | C[C@]12CCC(=O)C([C@@H]1[C@@H](C[C@]3([C@H]2C[C@@]4([C@@H]5COC(=O)[C@@H]5C(=O)C=C4O3)C)C)O)(C)C | ['Funiculolide C'] |
169,492,378 | Funiculolide D | C24H32O7 | (2'R,3aS,6aS,8R,9S,10R,10aS,11aR,11bR)-2',8-dihydroxy-6a,11a-dimethyl-9-propan-2-ylspiro[1,3a,7,8,9,10a,11,11b-octahydrofuro[3,4-a]xanthene-10,3'-cyclopentane]-1',3,4-trione | InChI=1S/C24H32O7/c1-11(2)19-15(27)8-23(4)16(24(19)6-5-13(25)20(24)28)9-22(3)12-10-30-21(29)18(12)14(26)7-17(22)31-23/h7,11-12,15-16,18-20,27-28H,5-6,8-10H2,1-4H3/t12-,15-,16-,18+,19-,20+,22-,23+,24+/m1/s1 | CC(C)[C@@H]1[C@@H](C[C@]2([C@H]([C@@]13CCC(=O)[C@@H]3O)C[C@@]4([C@@H]5COC(=O)[C@@H]5C(=O)C=C4O2)C)C)O | ['Funiculolide D'] |
169,492,379 | Andalusicin A | C107H147N27O26S | (6Z)-14,17-bis(2-amino-2-oxoethyl)-3-butan-2-yl-9-[[1-[[1-[[1-[[2-[[(E)-1-[[(Z)-1-[[(E)-1-[[1-[[(E)-1-[[1-[[(E)-1-[[(Z)-1-[[(E)-1-[[1-[[(E)-1-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxobut-2-en-2-yl]amin... | InChI=1S/C107H147N27O26S/c1-22-53(16)83(102(155)123-62(25-4)86(139)114-56(19)104(157)134(20)21)131-93(146)68(31-10)119-89(142)64(27-6)117-90(143)65(28-7)120-95(148)72(41-57-46-110-70-39-35-33-37-59(57)70)125-91(144)66(29-8)122-101(154)82(52(14)15)130-92(145)67(30-9)118-88(141)63(26-5)116-87(140)61(24-3)115-80(137)48-11... | CCC(C)C1C(=O)NC2(CC(C(=O)N/C(=C\C)/C(=O)N1)NC(C)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(C(C)C)C(=O)NCC(=O)N/C(=C/C)/C(=O)N/C(=C\C)/C(=O)N/C(=C/C)/C(=O)NC(C(C)C)C(=O)N/C(=C/C)/C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)N/C(=C/C)/C(=O)N/C(=C\C)/C(=O)N/C(=C/C)/C(=O)NC(C(C)CC)C(=O)N/C(=C/C)/C(=O)NC(C)C(=O)N(C)C)CSCC(NC(=O)C(NC(=O)C(NC2=O)... | ['Andalusicin A'] |
169,492,380 | Prunipeptin | C73H110N20O29 | 16-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-27-benzyl-13,33-bis(1-hydroxyethyl)-4-(hydroxymethyl)-30-(1H-imidazol-4-ylmethyl)-10-methyl-3,6,9,12,15,19,23,26,29,32,35,41-dodecaoxo-18-oxa-2,5,8,1... | InChI=1S/C73H110N20O29/c1-31(2)20-42(83-60(107)40(74)17-18-52(103)104)61(108)78-27-51(102)89-54(33(4)95)71(118)93-58(37(8)99)72(119)92-57(36(7)98)70(117)88-48-29-122-53(105)24-46(73(120)121)87-65(112)45-23-49(100)76-19-13-12-16-41(82-66(113)47(28-94)81-50(101)26-77-59(106)32(3)80-68(115)55(34(5)96)91-67(48)114)62(109)9... | CC1C(=O)NCC(=O)NC(C(=O)NC2CCCCNC(=O)CC(C(=O)NC(CC(=O)OCC(C(=O)NC(C(=O)N1)C(C)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)N)C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)C(C)O)CC3=CNC=N3)CC4=CC=CC=C4)CO | ['Prunipeptin'] |
169,492,381 | Myxofacycline A | C15H25NO3 | 4-[5-(6-methylheptyl)-1,2-oxazol-3-yl]butanoic acid | InChI=1S/C15H25NO3/c1-12(2)7-4-3-5-9-14-11-13(16-19-14)8-6-10-15(17)18/h11-12H,3-10H2,1-2H3,(H,17,18) | CC(C)CCCCCC1=CC(=NO1)CCCC(=O)O | ['Myxofacycline A'] |
169,492,382 | Myxofacycline B | C14H23NO3 | 4-(5-heptyl-1,2-oxazol-3-yl)butanoic acid | InChI=1S/C14H23NO3/c1-2-3-4-5-6-9-13-11-12(15-18-13)8-7-10-14(16)17/h11H,2-10H2,1H3,(H,16,17) | CCCCCCCC1=CC(=NO1)CCCC(=O)O | ['Myxofacycline B'] |
169,492,383 | Myxofacycline C | C15H23NO4 | 4-[5-(6-methylheptanoyl)-1,2-oxazol-3-yl]butanoic acid | InChI=1S/C15H23NO4/c1-11(2)6-3-4-8-13(17)14-10-12(16-20-14)7-5-9-15(18)19/h10-11H,3-9H2,1-2H3,(H,18,19) | CC(C)CCCCC(=O)C1=CC(=NO1)CCCC(=O)O | ['Myxofacycline C'] |
169,492,384 | 4-[5-[(1S)-1-hydroxy-6-methylheptyl]-1,2-oxazol-3-yl]butanoic acid | C15H25NO4 | 4-[5-[(1S)-1-hydroxy-6-methylheptyl]-1,2-oxazol-3-yl]butanoic acid | InChI=1S/C15H25NO4/c1-11(2)6-3-4-8-13(17)14-10-12(16-20-14)7-5-9-15(18)19/h10-11,13,17H,3-9H2,1-2H3,(H,18,19)/t13-/m0/s1 | CC(C)CCCC[C@@H](C1=CC(=NO1)CCCC(=O)O)O | [] |
169,492,385 | Myxofacycline E | C15H24N2O3 | 4-[2-(5-methylhexyl)-6-oxo-1H-pyrimidin-4-yl]butanoic acid | InChI=1S/C15H24N2O3/c1-11(2)6-3-4-8-13-16-12(10-14(18)17-13)7-5-9-15(19)20/h10-11H,3-9H2,1-2H3,(H,19,20)(H,16,17,18) | CC(C)CCCCC1=NC(=CC(=O)N1)CCCC(=O)O | ['Myxofacycline E'] |
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