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 |
|---|---|---|---|---|---|---|
169,492,486 | Paenithopeptin C | C91H143N21O24S3 | 24-(4-aminobutyl)-13-[[2-[[(Z)-2-[[2-[[2-[[(Z)-2-[[(Z)-2-[[2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]but-2-enoyl]amino]but-2-enoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]but-2-enoyl]amino]-3-methylpentanoyl]amino]-27-[(4-hydroxyphenyl)methyl]-4-(2-... | InChI=1S/C91H143N21O24S3/c1-19-46(14)68(106-64(114)38-94-72(117)50(18)95-73(118)53(93)36-65(115)116)85(130)97-54(23-5)74(119)96-55(24-6)75(120)109-71(49(17)22-4)88(133)110-70(48(16)21-3)86(131)98-56(25-7)76(121)108-69(47(15)20-2)87(132)104-62-40-138-139-41-63(89(134)135)105-80(125)61-39-137-42-91(37-60(102-81(62)126)79... | CCC(C)C(C(=O)N/C(=C\C)/C(=O)N/C(=C\C)/C(=O)NC(C(C)CC)C(=O)NC(C(C)CC)C(=O)N/C(=C\C)/C(=O)NC(C(C)CC)C(=O)NC1CSSCC(NC(=O)C2CSCC3(CC(C(=O)NC(C(=O)NC(C(=O)N3)CC(C)C)C(C)C)NC1=O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CCCCN)CC4=CC=C(C=C4)O)C(C)C)C(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC(=O)O)N | ['Paenithopeptin C'] |
169,492,487 | Paenithopeptin D | C94H148N22O25S3 | 24-(4-aminobutyl)-13-[[2-[[(Z)-2-[[2-[[2-[[(Z)-2-[[(Z)-2-[[2-[[2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]but-2-enoyl]amino]but-2-enoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]but-2-enoyl]amino]-3-methylpentanoyl]amino]-27-[(4-hydroxyph... | InChI=1S/C94H148N22O25S3/c1-20-47(14)70(110-66(118)39-97-75(122)52(19)98-80(127)61(37-67(119)120)103-74(121)51(18)96)88(135)100-55(24-5)76(123)99-56(25-6)77(124)113-73(50(17)23-4)91(138)114-72(49(16)22-3)89(136)101-57(26-7)78(125)112-71(48(15)21-2)90(137)108-64-41-143-144-42-65(92(139)140)109-83(130)63-40-142-43-94(38-... | CCC(C)C(C(=O)N/C(=C\C)/C(=O)N/C(=C\C)/C(=O)NC(C(C)CC)C(=O)NC(C(C)CC)C(=O)N/C(=C\C)/C(=O)NC(C(C)CC)C(=O)NC1CSSCC(NC(=O)C2CSCC3(CC(C(=O)NC(C(=O)NC(C(=O)N3)CC(C)C)C(C)C)NC1=O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CCCCN)CC4=CC=C(C=C4)O)C(C)C)C(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)N | ['Paenithopeptin D'] |
169,492,488 | Paenithopeptin E | C97H153N23O26S3 | 24-(4-aminobutyl)-13-[[2-[[(Z)-2-[[2-[[2-[[(Z)-2-[[(Z)-2-[[2-[[2-[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]but-2-enoyl]amino]but-2-enoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]but-2-enoyl]amino]-3-methylpentanoyl]amino... | InChI=1S/C97H153N23O26S3/c1-21-48(14)72(114-68(122)40-100-77(126)53(19)102-83(132)63(38-69(123)124)107-78(127)54(20)101-76(125)52(18)99)91(140)104-57(25-5)79(128)103-58(26-6)80(129)117-75(51(17)24-4)94(143)118-74(50(16)23-3)92(141)105-59(27-7)81(130)116-73(49(15)22-2)93(142)112-66-42-148-149-43-67(95(144)145)113-86(135... | CCC(C)C(C(=O)N/C(=C\C)/C(=O)N/C(=C\C)/C(=O)NC(C(C)CC)C(=O)NC(C(C)CC)C(=O)N/C(=C\C)/C(=O)NC(C(C)CC)C(=O)NC1CSSCC(NC(=O)C2CSCC3(CC(C(=O)NC(C(=O)NC(C(=O)N3)CC(C)C)C(C)C)NC1=O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CCCCN)CC4=CC=C(C=C4)O)C(C)C)C(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C)N | ['Paenithopeptin E'] |
169,492,489 | Lentopeptin A | C20H25N3O5 | (E)-N-[(2R,5R,8S,8aS)-8a-hydroxy-2,8-dimethyl-3,6-dioxo-5-propan-2-yl-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-2-yl]-3-phenylprop-2-enamide | InChI=1S/C20H25N3O5/c1-12(2)16-17(25)21-13(3)20(27)23(16)18(26)19(4,28-20)22-15(24)11-10-14-8-6-5-7-9-14/h5-13,16,27H,1-4H3,(H,21,25)(H,22,24)/b11-10+/t13-,16+,19+,20-/m0/s1 | C[C@H]1[C@]2(N([C@@H](C(=O)N1)C(C)C)C(=O)[C@](O2)(C)NC(=O)/C=C/C3=CC=CC=C3)O | ['Lentopeptin A'] |
169,492,490 | Mycorrhizinol | C14H15ClO4 | (7S)-3-chloro-2,8,8-trimethyl-6,7-dihydrofuro[3,2-h]chromene-5,7-diol | InChI=1S/C14H15ClO4/c1-6-11(15)8-4-9(16)7-5-10(17)14(2,3)19-13(7)12(8)18-6/h4,10,16-17H,5H2,1-3H3/t10-/m0/s1 | CC1=C(C2=CC(=C3C[C@@H](C(OC3=C2O1)(C)C)O)O)Cl | ['Mycorrhizinol', '3-chloro-2,8,8-trimethyl-6,7-dihydrouro[3,2-h]chromene-5,7-diol'] |
169,492,491 | Lentopeptin B | C20H25N3O5 | (E)-N-[(2S,5R,8S,8aR)-8a-hydroxy-2,8-dimethyl-3,6-dioxo-5-propan-2-yl-7,8-dihydro-5H-[1,3]oxazolo[3,2-a]pyrazin-2-yl]-3-phenylprop-2-enamide | InChI=1S/C20H25N3O5/c1-12(2)16-17(25)21-13(3)20(27)23(16)18(26)19(4,28-20)22-15(24)11-10-14-8-6-5-7-9-14/h5-13,16,27H,1-4H3,(H,21,25)(H,22,24)/b11-10+/t13-,16+,19-,20+/m0/s1 | C[C@H]1[C@@]2(N([C@@H](C(=O)N1)C(C)C)C(=O)[C@@](O2)(C)NC(=O)/C=C/C3=CC=CC=C3)O | ['Lentopeptin B'] |
169,492,492 | Tasikamide A | C63H82N8O12 | 10-methylundecyl 2-[2-[1-[[(2R,3S,6S,9S,12R,15S)-6-[(2S)-butan-2-yl]-9-[(S)-hydroxy(phenyl)methyl]-12-[(7-methoxy-1H-indol-3-yl)methyl]-8,15-dimethyl-4,7,10,13,17-pentaoxo-2-phenyl-1-oxa-5,8,11,14-tetrazacycloheptadec-3-yl]amino]-1-oxopropan-2-ylidene]hydrazinyl]-5-hydroxybenzoate | InChI=1S/C63H82N8O12/c1-9-39(4)52-62(79)71(7)55(56(74)42-25-18-15-19-26-42)61(78)66-49(35-44-37-64-53-46(44)29-23-30-50(53)81-8)59(76)65-40(5)34-51(73)83-57(43-27-20-16-21-28-43)54(60(77)67-52)68-58(75)41(6)69-70-48-32-31-45(72)36-47(48)63(80)82-33-22-14-12-10-11-13-17-24-38(2)3/h15-16,18-21,23,25-32,36-40,49,52,54-57,... | CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C(=NNC2=C(C=C(C=C2)O)C(=O)OCCCCCCCCCC(C)C)C)C3=CC=CC=C3)C)CC4=CNC5=C4C=CC=C5OC)[C@H](C6=CC=CC=C6)O)C | ['Tasikamide A'] |
169,492,493 | Fijiensin | C18H16O6 | (3S)-4,6-dimethoxy-3-[4-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]-3H-2-benzofuran-1-one | InChI=1S/C18H16O6/c1-4-5-10-7-14(19)13(9-23-10)17-16-12(18(20)24-17)6-11(21-2)8-15(16)22-3/h4-9,17H,1-3H3/b5-4+/t17-/m1/s1 | C/C=C/C1=CC(=O)C(=CO1)[C@@H]2C3=C(C=C(C=C3OC)OC)C(=O)O2 | ['Fijiensin', '4,6-dimethoxy-3-[4-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]-3H-2-benzouran-1-one'] |
169,492,494 | Tasikamide B | C62H80N8O12 | 9-methyldecyl 2-[2-[1-[[(2R,3S,6S,9S,12R,15S)-6-[(2S)-butan-2-yl]-9-[(S)-hydroxy(phenyl)methyl]-12-[(7-methoxy-1H-indol-3-yl)methyl]-8,15-dimethyl-4,7,10,13,17-pentaoxo-2-phenyl-1-oxa-5,8,11,14-tetrazacycloheptadec-3-yl]amino]-1-oxopropan-2-ylidene]hydrazinyl]-5-hydroxybenzoate | InChI=1S/C62H80N8O12/c1-9-38(4)51-61(78)70(7)54(55(73)41-24-17-14-18-25-41)60(77)65-48(34-43-36-63-52-45(43)28-22-29-49(52)80-8)58(75)64-39(5)33-50(72)82-56(42-26-19-15-20-27-42)53(59(76)66-51)67-57(74)40(6)68-69-47-31-30-44(71)35-46(47)62(79)81-32-21-13-11-10-12-16-23-37(2)3/h14-15,17-20,22,24-31,35-39,48,51,53-56,63,... | CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C(=NNC2=C(C=C(C=C2)O)C(=O)OCCCCCCCCC(C)C)C)C3=CC=CC=C3)C)CC4=CNC5=C4C=CC=C5OC)[C@H](C6=CC=CC=C6)O)C | ['Tasikamide B'] |
169,492,495 | Tasikamide C | C61H78N8O12 | 8-methylnonyl 2-[2-[1-[[(2R,3S,6S,9S,12R,15S)-6-[(2S)-butan-2-yl]-9-[(S)-hydroxy(phenyl)methyl]-12-[(7-methoxy-1H-indol-3-yl)methyl]-8,15-dimethyl-4,7,10,13,17-pentaoxo-2-phenyl-1-oxa-5,8,11,14-tetrazacycloheptadec-3-yl]amino]-1-oxopropan-2-ylidene]hydrazinyl]-5-hydroxybenzoate | InChI=1S/C61H78N8O12/c1-9-37(4)50-60(77)69(7)53(54(72)40-23-16-13-17-24-40)59(76)64-47(33-42-35-62-51-44(42)27-21-28-48(51)79-8)57(74)63-38(5)32-49(71)81-55(41-25-18-14-19-26-41)52(58(75)65-50)66-56(73)39(6)67-68-46-30-29-43(70)34-45(46)61(78)80-31-20-12-10-11-15-22-36(2)3/h13-14,16-19,21,23-30,34-38,47,50,52-55,62,68,... | CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C(=NNC2=C(C=C(C=C2)O)C(=O)OCCCCCCCC(C)C)C)C3=CC=CC=C3)C)CC4=CNC5=C4C=CC=C5OC)[C@H](C6=CC=CC=C6)O)C | ['Tasikamide C'] |
169,492,496 | Tasikamide D | C45H56N6O11 | N-[(2R,3S,6S,9S,12R,15S)-6-[(2S)-butan-2-yl]-9-[(S)-hydroxy(phenyl)methyl]-12-[(7-methoxy-1H-indol-3-yl)methyl]-8,15-dimethyl-4,7,10,13,17-pentaoxo-2-phenyl-1-oxa-5,8,11,14-tetrazacycloheptadec-3-yl]-2,3-dihydroxy-2-methylpropanamide | InChI=1S/C45H56N6O11/c1-7-25(2)34-43(58)51(5)37(38(54)27-15-10-8-11-16-27)42(57)48-31(22-29-23-46-35-30(29)19-14-20-32(35)61-6)40(55)47-26(3)21-33(53)62-39(28-17-12-9-13-18-28)36(41(56)49-34)50-44(59)45(4,60)24-52/h8-20,23,25-26,31,34,36-39,46,52,54,60H,7,21-22,24H2,1-6H3,(H,47,55)(H,48,57)(H,49,56)(H,50,59)/t25-,26-,3... | CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C(C)(CO)O)C2=CC=CC=C2)C)CC3=CNC4=C3C=CC=C4OC)[C@H](C5=CC=CC=C5)O)C | ['Tasikamide D'] |
169,492,497 | Tasikamide E | C45H56N6O10 | (2S)-N-[(2R,3S,6S,9S,12R,15S)-6-[(2S)-butan-2-yl]-9-[(S)-hydroxy(phenyl)methyl]-12-[(7-methoxy-1H-indol-3-yl)methyl]-8,15-dimethyl-4,7,10,13,17-pentaoxo-2-phenyl-1-oxa-5,8,11,14-tetrazacycloheptadec-3-yl]-3-hydroxy-2-methylpropanamide | InChI=1S/C45H56N6O10/c1-7-25(2)35-45(59)51(5)38(39(54)28-15-10-8-11-16-28)44(58)48-32(22-30-23-46-36-31(30)19-14-20-33(36)60-6)42(56)47-27(4)21-34(53)61-40(29-17-12-9-13-18-29)37(43(57)49-35)50-41(55)26(3)24-52/h8-20,23,25-27,32,35,37-40,46,52,54H,7,21-22,24H2,1-6H3,(H,47,56)(H,48,58)(H,49,57)(H,50,55)/t25-,26-,27-,32+... | CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@@H](C)CO)C2=CC=CC=C2)C)CC3=CNC4=C3C=CC=C4OC)[C@H](C5=CC=CC=C5)O)C | ['Tasikamide E'] |
169,492,498 | Tasikamide F | C45H54N6O11 | (2R)-3-[[(2R,3S,6S,9S,12R,15S)-6-[(2S)-butan-2-yl]-9-[(S)-hydroxy(phenyl)methyl]-12-[(7-methoxy-1H-indol-3-yl)methyl]-8,15-dimethyl-4,7,10,13,17-pentaoxo-2-phenyl-1-oxa-5,8,11,14-tetrazacycloheptadec-3-yl]amino]-2-methyl-3-oxopropanoic acid | InChI=1S/C45H54N6O11/c1-7-24(2)34-44(58)51(5)37(38(53)27-15-10-8-11-16-27)43(57)48-31(22-29-23-46-35-30(29)19-14-20-32(35)61-6)41(55)47-25(3)21-33(52)62-39(28-17-12-9-13-18-28)36(42(56)49-34)50-40(54)26(4)45(59)60/h8-20,23-26,31,34,36-39,46,53H,7,21-22H2,1-6H3,(H,47,55)(H,48,57)(H,49,56)(H,50,54)(H,59,60)/t24-,25-,26+,... | CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@@H](C)C(=O)O)C2=CC=CC=C2)C)CC3=CNC4=C3C=CC=C4OC)[C@H](C5=CC=CC=C5)O)C | ['Tasikamide F'] |
169,492,499 | Tasikamide G | C45H56N6O8 | N-[(2R,3S,6S,9S,12R,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-[(7-methoxy-1H-indol-3-yl)methyl]-8,15-dimethyl-4,7,10,13,17-pentaoxo-2-phenyl-1-oxa-5,8,11,14-tetrazacycloheptadec-3-yl]-2-methylpropanamide | InChI=1S/C45H56N6O8/c1-8-27(4)37-45(57)51(6)34(23-29-16-11-9-12-17-29)43(55)48-33(24-31-25-46-38-32(31)20-15-21-35(38)58-7)42(54)47-28(5)22-36(52)59-40(30-18-13-10-14-19-30)39(44(56)49-37)50-41(53)26(2)3/h9-21,25-28,33-34,37,39-40,46H,8,22-24H2,1-7H3,(H,47,54)(H,48,55)(H,49,56)(H,50,53)/t27-,28-,33+,34-,37-,39-,40+/m0/... | CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C(C)C)C2=CC=CC=C2)C)CC3=CNC4=C3C=CC=C4OC)CC5=CC=CC=C5)C | ['Tasikamide G'] |
169,492,500 | Tyrocitabine-626 | C24H31N6O12P | [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [7-(1,2-dihydroxyethyl)-4-[(4-hydroxyphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-5-yl] hydrogen phosphate | InChI=1S/C24H31N6O12P/c25-21-17-22(28-9-27-21)30(10-29-17)23-19(35)18(34)15(39-23)8-38-43(36,37)42-24-16(5-11-1-3-12(32)4-2-11)26-6-14(40-24)20(41-24)13(33)7-31/h1-4,9-10,13-16,18-20,23,26,31-35H,5-8H2,(H,36,37)(H2,25,27,28) | C1C2C(OC(O2)(C(N1)CC3=CC=C(C=C3)O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)C(CO)O | [] |
169,492,501 | Tyrocitabine-668 | C26H33N6O13P | [5-(6-aminopurin-9-yl)-2-[[[7-(1,2-dihydroxyethyl)-4-[(4-hydroxyphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-5-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] acetate | InChI=1S/C26H33N6O13P/c1-12(34)41-22-17(42-25(20(22)37)32-11-31-19-23(27)29-10-30-24(19)32)9-40-46(38,39)45-26-18(6-13-2-4-14(35)5-3-13)28-7-16(43-26)21(44-26)15(36)8-33/h2-5,10-11,15-18,20-22,25,28,33,35-37H,6-9H2,1H3,(H,38,39)(H2,27,29,30) | CC(=O)OC1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OC45C(NCC(O4)C(O5)C(CO)O)CC6=CC=C(C=C6)O | [] |
169,492,502 | Tyrocitabine-697 | C28H37N6O13P | [5-(6-aminopurin-9-yl)-2-[[[7-(1,2-dihydroxyethyl)-4-[(4-hydroxyphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-5-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] butanoate | InChI=1S/C28H37N6O13P/c1-2-3-20(38)44-24-18(43-27(22(24)39)34-13-33-21-25(29)31-12-32-26(21)34)11-42-48(40,41)47-28-19(8-14-4-6-15(36)7-5-14)30-9-17(45-28)23(46-28)16(37)10-35/h4-7,12-13,16-19,22-24,27,30,35-37,39H,2-3,8-11H2,1H3,(H,40,41)(H2,29,31,32) | CCCC(=O)OC1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OC45C(NCC(O4)C(O5)C(CO)O)CC6=CC=C(C=C6)O | [] |
169,492,503 | Tyrocitabine-724 | C30H41N6O13P | [5-(6-aminopurin-9-yl)-2-[[[7-(1,2-dihydroxyethyl)-4-[(4-hydroxyphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-5-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hexanoate | InChI=1S/C30H41N6O13P/c1-2-3-4-5-22(40)46-26-20(45-29(24(26)41)36-15-35-23-27(31)33-14-34-28(23)36)13-44-50(42,43)49-30-21(10-16-6-8-17(38)9-7-16)32-11-19(47-30)25(48-30)18(39)12-37/h6-9,14-15,18-21,24-26,29,32,37-39,41H,2-5,10-13H2,1H3,(H,42,43)(H2,31,33,34) | CCCCCC(=O)OC1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OC45C(NCC(O4)C(O5)C(CO)O)CC6=CC=C(C=C6)O | [] |
169,492,504 | Tyrocitabine-752 | C32H45N6O13P | [5-(6-aminopurin-9-yl)-2-[[[7-(1,2-dihydroxyethyl)-4-[(4-hydroxyphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-5-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] octanoate | InChI=1S/C32H45N6O13P/c1-2-3-4-5-6-7-24(42)48-28-22(47-31(26(28)43)38-17-37-25-29(33)35-16-36-30(25)38)15-46-52(44,45)51-32-23(12-18-8-10-19(40)11-9-18)34-13-21(49-32)27(50-32)20(41)14-39/h8-11,16-17,20-23,26-28,31,34,39-41,43H,2-7,12-15H2,1H3,(H,44,45)(H2,33,35,36) | CCCCCCCC(=O)OC1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OC45C(NCC(O4)C(O5)C(CO)O)CC6=CC=C(C=C6)O | [] |
169,492,505 | Massinidine | C15H17N3 | 1-[(E)-3-phenylprop-1-enyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-amine | InChI=1S/C15H17N3/c16-15-17-13(14-10-5-11-18(14)15)9-4-8-12-6-2-1-3-7-12/h1-4,6-7,9H,5,8,10-11H2,(H2,16,17)/b9-4+ | C1CC2=C(N=C(N2C1)N)/C=C/CC3=CC=CC=C3 | ['Massinidine'] |
169,492,506 | Calipyridone A | C19H20N2O4 | methyl (2S)-3-(1H-indol-3-yl)-2-(4-methoxy-2-methyl-6-oxopyridin-1-yl)propanoate | InChI=1S/C19H20N2O4/c1-12-8-14(24-2)10-18(22)21(12)17(19(23)25-3)9-13-11-20-16-7-5-4-6-15(13)16/h4-8,10-11,17,20H,9H2,1-3H3/t17-/m0/s1 | CC1=CC(=CC(=O)N1[C@@H](CC2=CNC3=CC=CC=C32)C(=O)OC)OC | ['Calipyridone A'] |
169,492,507 | Calipyridone B | C18H18N2O4 | methyl (2S)-2-(4-hydroxy-2-methyl-6-oxopyridin-1-yl)-3-(1H-indol-3-yl)propanoate | InChI=1S/C18H18N2O4/c1-11-7-13(21)9-17(22)20(11)16(18(23)24-2)8-12-10-19-15-6-4-3-5-14(12)15/h3-7,9-10,16,19,21H,8H2,1-2H3/t16-/m0/s1 | CC1=CC(=CC(=O)N1[C@@H](CC2=CNC3=CC=CC=C32)C(=O)OC)O | ['Calipyridone B'] |
169,492,508 | Calipyridone C | C17H16N2O4 | (2S)-2-(4-hydroxy-2-methyl-6-oxopyridin-1-yl)-3-(1H-indol-3-yl)propanoic acid | InChI=1S/C17H16N2O4/c1-10-6-12(20)8-16(21)19(10)15(17(22)23)7-11-9-18-14-5-3-2-4-13(11)14/h2-6,8-9,15,18,20H,7H2,1H3,(H,22,23)/t15-/m0/s1 | CC1=CC(=CC(=O)N1[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)O | ['Calipyridone C'] |
169,492,509 | Roseobactin | C36H56N6O11 | 2-[2-[3-[4-[(3,4-dihydroxybenzoyl)amino]butylamino]propylamino]-2-oxoethyl]-4-[3-[4-[(4,5-dihydroxycyclohexa-1,5-diene-1-carbonyl)amino]butylamino]propylamino]-2-hydroxy-3,3-dimethyl-4-oxobutanoic acid | InChI=1S/C36H56N6O11/c1-35(2,33(50)42-20-8-16-38-14-4-6-18-41-32(49)25-10-12-27(44)29(46)22-25)36(53,34(51)52)23-30(47)39-19-7-15-37-13-3-5-17-40-31(48)24-9-11-26(43)28(45)21-24/h9-11,21-22,27,37-38,43-46,53H,3-8,12-20,23H2,1-2H3,(H,39,47)(H,40,48)(H,41,49)(H,42,50)(H,51,52) | CC(C)(C(=O)NCCCNCCCCNC(=O)C1=CCC(C(=C1)O)O)C(CC(=O)NCCCNCCCCNC(=O)C2=CC(=C(C=C2)O)O)(C(=O)O)O | ['Roseobactin'] |
169,492,510 | Daspyromycin A | C88H129N25O25S5 | 3-[[15-[[(Z)-2-[(2-amino-3-methylpentanoyl)amino]but-2-enoyl]amino]-12-butan-2-yl-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-N-[1-[[(26Z)-36-(2-amino-2-oxoethyl)-41-benzyl-13-methyl-3,6,9,12,15,21,29,34,37,40,43-undecaoxo-18,25,32-trithia-2,5,8,11,14,22... | InChI=1S/C88H129N25O25S5/c1-12-41(6)66(90)85(135)100-48(14-3)73(123)105-57-37-142-38-58(107-74(124)49(25-40(4)5)101-71(121)44(9)97-86(136)67(42(7)13-2)110-81(57)131)82(132)112-69-46(11)143-39-59(99-65(119)31-95-84(134)60-21-18-23-113(60)88(69)138)83(133)111-68(45(10)114)87(137)109-55-35-141-36-56-80(130)108-54-32-139-2... | CCC(C)C1C(=O)NC(=C)C(=O)NC(C(=O)NC(CSCC(C(=O)N1)NC(=O)/C(=C/C)/NC(=O)C(C(C)CC)N)C(=O)NC2C(SCC(NC(=O)CNC(=O)C3CCCN3C2=O)C(=O)NC(C(C)O)C(=O)NC4CSCC5C(=O)NC6CS/C=C\NC(=O)C(CSCC(C(=O)NC(C(=O)N5)CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(NC4=O)C)NC(=O)C(NC6=O)CC7=CC=CC=C7)C)CC(C)C | ['Daspyromycin A'] |
169,492,511 | Daspyromycin B | C88H129N25O26S5 | 3-[[15-[[(Z)-2-[(2-amino-3-methylpentanoyl)amino]but-2-enoyl]amino]-12-butan-2-yl-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-N-[1-[[(26Z)-36-(2-amino-2-oxoethyl)-41-benzyl-13-methyl-3,6,9,12,15,21,29,34,37,40,43-undecaoxo-18,25,32-trithia-2,5,8,11,14,22... | InChI=1S/C88H129N25O26S5/c1-12-40(6)66(90)85(136)100-48(14-3)73(124)105-57-36-143-37-58(107-74(125)49(22-39(4)5)101-71(122)43(9)97-86(137)67(41(7)13-2)110-81(57)132)82(133)112-69-45(11)144-38-59(99-65(120)29-95-84(135)60-24-47(115)30-113(60)88(69)139)83(134)111-68(44(10)114)87(138)109-55-34-142-35-56-80(131)108-54-31-1... | CCC(C)C1C(=O)NC(=C)C(=O)NC(C(=O)NC(CSCC(C(=O)N1)NC(=O)/C(=C/C)/NC(=O)C(C(C)CC)N)C(=O)NC2C(SCC(NC(=O)CNC(=O)C3CC(CN3C2=O)O)C(=O)NC(C(C)O)C(=O)NC4CSCC5C(=O)NC6CS/C=C\NC(=O)C(CSCC(C(=O)NC(C(=O)N5)CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(NC4=O)C)NC(=O)C(NC6=O)CC7=CC=CC=C7)C)CC(C)C | ['Daspyromycin B'] |
169,492,512 | (+)-Oryzanaphthopyran A | C19H13Cl2NO7 | (10bS)-5,10-dichloro-7,10b-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-6-oxo-1H-benzo[h]isochromene-3-carboxamide | InChI=1S/C19H13Cl2NO7/c20-8-1-2-9(23)13-14(8)19(28)6-29-12(5-7(19)15(21)17(13)26)18(27)22-16-10(24)3-4-11(16)25/h1-2,5,23-24,28H,3-4,6H2,(H,22,27)/t19-/m0/s1 | C1CC(=O)C(=C1O)NC(=O)C2=CC3=C(C(=O)C4=C(C=CC(=C4[C@@]3(CO2)O)Cl)O)Cl | ['(+)-Oryzanaphthopyran A'] |
169,492,513 | (-)-Oryzanaphthopyran A | C19H13Cl2NO7 | (10bR)-5,10-dichloro-7,10b-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-6-oxo-1H-benzo[h]isochromene-3-carboxamide | InChI=1S/C19H13Cl2NO7/c20-8-1-2-9(23)13-14(8)19(28)6-29-12(5-7(19)15(21)17(13)26)18(27)22-16-10(24)3-4-11(16)25/h1-2,5,23-24,28H,3-4,6H2,(H,22,27)/t19-/m1/s1 | C1CC(=O)C(=C1O)NC(=O)C2=CC3=C(C(=O)C4=C(C=CC(=C4[C@]3(CO2)O)Cl)O)Cl | ['(-)-Oryzanaphthopyran A'] |
169,492,514 | (+)-Oryzanaphthopyran B | C19H14ClNO7 | (10bR)-5-chloro-7,10b-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-6-oxo-1H-benzo[h]isochromene-3-carboxamide | InChI=1S/C19H14ClNO7/c20-15-9-6-13(18(26)21-16-11(23)4-5-12(16)24)28-7-19(9,27)8-2-1-3-10(22)14(8)17(15)25/h1-3,6,22-23,27H,4-5,7H2,(H,21,26)/t19-/m1/s1 | C1CC(=O)C(=C1O)NC(=O)C2=CC3=C(C(=O)C4=C([C@@]3(CO2)O)C=CC=C4O)Cl | ['(+)-Oryzanaphthopyran B'] |
169,492,515 | (-)-Oryzanaphthopyran B | C19H14ClNO7 | (10bS)-5-chloro-7,10b-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-6-oxo-1H-benzo[h]isochromene-3-carboxamide | InChI=1S/C19H14ClNO7/c20-15-9-6-13(18(26)21-16-11(23)4-5-12(16)24)28-7-19(9,27)8-2-1-3-10(22)14(8)17(15)25/h1-3,6,22-23,27H,4-5,7H2,(H,21,26)/t19-/m0/s1 | C1CC(=O)C(=C1O)NC(=O)C2=CC3=C(C(=O)C4=C([C@]3(CO2)O)C=CC=C4O)Cl | ['(-)-Oryzanaphthopyran B'] |
169,492,516 | (+)-Oryzanaphthopyran C | C19H15NO7 | (10bS)-7,10b-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-6-oxo-1H-benzo[h]isochromene-3-carboxamide | InChI=1S/C19H15NO7/c21-11-3-1-2-10-16(11)14(24)6-9-7-15(27-8-19(9,10)26)18(25)20-17-12(22)4-5-13(17)23/h1-3,6-7,21-22,26H,4-5,8H2,(H,20,25)/t19-/m0/s1 | C1CC(=O)C(=C1O)NC(=O)C2=CC3=CC(=O)C4=C([C@@]3(CO2)O)C=CC=C4O | ['(+)-Oryzanaphthopyran C'] |
169,492,517 | (-)-Oryzanaphthopyran C | C19H15NO7 | (10bR)-7,10b-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-6-oxo-1H-benzo[h]isochromene-3-carboxamide | InChI=1S/C19H15NO7/c21-11-3-1-2-10-16(11)14(24)6-9-7-15(27-8-19(9,10)26)18(25)20-17-12(22)4-5-13(17)23/h1-3,6-7,21-22,26H,4-5,8H2,(H,20,25)/t19-/m1/s1 | C1CC(=O)C(=C1O)NC(=O)C2=CC3=CC(=O)C4=C([C@]3(CO2)O)C=CC=C4O | ['(-)-Oryzanaphthopyran C'] |
169,492,518 | (+)-Oryzanthrone B | C16H14O4 | (10S)-3,8,10-trihydroxy-1,10-dimethylanthracen-9-one | InChI=1S/C16H14O4/c1-8-6-9(17)7-11-13(8)15(19)14-10(16(11,2)20)4-3-5-12(14)18/h3-7,17-18,20H,1-2H3/t16-/m1/s1 | CC1=CC(=CC2=C1C(=O)C3=C([C@@]2(C)O)C=CC=C3O)O | ['(+)-Oryzanthrone B'] |
169,492,519 | (-)-Oryzanthrone B | C16H14O4 | (10R)-3,8,10-trihydroxy-1,10-dimethylanthracen-9-one | InChI=1S/C16H14O4/c1-8-6-9(17)7-11-13(8)15(19)14-10(16(11,2)20)4-3-5-12(14)18/h3-7,17-18,20H,1-2H3/t16-/m0/s1 | CC1=CC(=CC2=C1C(=O)C3=C([C@]2(C)O)C=CC=C3O)O | ['(-)-Oryzanthrone B'] |
169,492,520 | (+)-chlorozanthrone A | C15H11ClO4 | (10R)-4-chloro-3,8,10-trihydroxy-1-methyl-10H-anthracen-9-one | InChI=1S/C15H11ClO4/c1-6-5-9(18)13(16)12-10(6)15(20)11-7(14(12)19)3-2-4-8(11)17/h2-5,14,17-19H,1H3/t14-/m1/s1 | CC1=CC(=C(C2=C1C(=O)C3=C([C@H]2O)C=CC=C3O)Cl)O | ['(+)-chlorozanthrone A'] |
169,492,521 | (+)-chlorozanthrone B | C16H13ClO3 | (10R)-4-chloro-3,8-dihydroxy-1,10-dimethyl-10H-anthracen-9-one | InChI=1S/C16H13ClO3/c1-7-6-11(19)15(17)13-8(2)9-4-3-5-10(18)14(9)16(20)12(7)13/h3-6,8,18-19H,1-2H3/t8-/m1/s1 | C[C@@H]1C2=C(C(=CC=C2)O)C(=O)C3=C1C(=C(C=C3C)O)Cl | ['(+)-chlorozanthrone B'] |
169,492,522 | (2S,3R,4R,5R,6S)-2-[(Z)-(4-methoxy-6-pyridin-2-ylpyridin-2-yl)methylideneamino]oxy-6-methyloxane-3,4,5-triol | C18H21N3O6 | (2S,3R,4R,5R,6S)-2-[(Z)-(4-methoxy-6-pyridin-2-ylpyridin-2-yl)methylideneamino]oxy-6-methyloxane-3,4,5-triol | InChI=1S/C18H21N3O6/c1-10-15(22)16(23)17(24)18(26-10)27-20-9-11-7-12(25-2)8-14(21-11)13-5-3-4-6-19-13/h3-10,15-18,22-24H,1-2H3/b20-9-/t10-,15-,16+,17+,18-/m0/s1 | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O/N=C\C2=NC(=CC(=C2)OC)C3=CC=CC=N3)O)O)O | [] |
169,492,523 | Rubrinodin | C95H153N31O34 | (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(5S,8S,11S)-8-[(2S)-butan-2-yl]-5-[(1R)-1-hydroxyethyl]-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridecane-11-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1... | InChI=1S/C95H153N31O34/c1-10-45(8)73-89(155)118-58(36-67(133)106-38-68(134)122-74(46(9)129)90(156)124-73)92(158)125-29-13-17-62(125)86(152)113-50(19-23-64(96)130)78(144)115-56(34-65(97)131)83(149)121-61(40-128)85(151)112-51(20-24-69(135)136)77(143)110-52(21-25-70(137)138)79(145)117-57(33-47-37-103-41-107-47)91(157)126-... | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(=O)NCC(=O)N[C@H](C(=O)N1)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N4CCC[C@H]4C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C... | ['Rubrinodin'] |
169,492,524 | Azabicyclene C | C17H22N2O3 | (2E,4E,6E)-8-hydroxy-4-methyl-N-(4-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl)deca-2,4,6-trienamide | InChI=1S/C17H22N2O3/c1-3-13(20)6-4-5-12(2)7-8-17(22)18-16-11-15(21)14-9-10-19(14)16/h4-8,11,13-14,20H,3,9-10H2,1-2H3,(H,18,22)/b6-4+,8-7+,12-5+ | CCC(/C=C/C=C(\C)/C=C/C(=O)NC1=CC(=O)C2N1CC2)O | ['Azabicyclene C'] |
169,492,525 | (2E,4E,6E)-4-methyl-N-[(5S)-4-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl]deca-2,4,6-trienamide | C17H22N2O2 | (2E,4E,6E)-4-methyl-N-[(5S)-4-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl]deca-2,4,6-trienamide | InChI=1S/C17H22N2O2/c1-3-4-5-6-7-13(2)8-9-17(21)18-16-12-15(20)14-10-11-19(14)16/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,18,21)/b6-5+,9-8+,13-7+/t14-/m0/s1 | CCC/C=C/C=C(\C)/C=C/C(=O)NC1=CC(=O)[C@H]2N1CC2 | [] |
169,492,526 | Clipibicyclene | C18H22N2O5 | (2E,4E,6E)-8-hydroxy-N-(8-hydroxy-2-oxo-3-oxa-1-azabicyclo[5.2.0]nona-4,6-dien-4-yl)-4-methyldeca-2,4,6-trienamide | InChI=1S/C18H22N2O5/c1-3-13(21)6-4-5-12(2)7-9-16(23)19-17-10-8-14-15(22)11-20(14)18(24)25-17/h4-10,13,15,21-22H,3,11H2,1-2H3,(H,19,23)/b6-4+,9-7+,12-5+ | CCC(/C=C/C=C(\C)/C=C/C(=O)NC1=CC=C2C(CN2C(=O)O1)O)O | ['Clipibicyclene'] |
169,492,527 | (2E,4E,6E)-8-oxo-N-[(5S)-4-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl]deca-2,4,6-trienamide | C16H18N2O3 | (2E,4E,6E)-8-oxo-N-[(5S)-4-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl]deca-2,4,6-trienamide | InChI=1S/C16H18N2O3/c1-2-12(19)7-5-3-4-6-8-16(21)17-15-11-14(20)13-9-10-18(13)15/h3-8,11,13H,2,9-10H2,1H3,(H,17,21)/b4-3+,7-5+,8-6+/t13-/m0/s1 | CCC(=O)/C=C/C=C/C=C/C(=O)NC1=CC(=O)[C@H]2N1CC2 | [] |
169,492,528 | 5-[2-(2,5-dihydroxyphenyl)-5-oxo-2H-uran-4-yl]-2-methylpent-2-enoic acid | C16H16O6 | 5-[(2S)-2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-2-methylpent-2-enoic acid | InChI=1S/C16H16O6/c1-9(15(19)20)3-2-4-10-7-14(22-16(10)21)12-8-11(17)5-6-13(12)18/h3,5-8,14,17-18H,2,4H2,1H3,(H,19,20)/t14-/m0/s1 | CC(=CCCC1=C[C@H](OC1=O)C2=C(C=CC(=C2)O)O)C(=O)O | ['Oregonensin A', '5-[2-(2,5-dihydroxyphenyl)-5-oxo-2H-uran-4-yl]-2-methylpent-2-enoic acid'] |
169,492,529 | 1-methoxyphenazine N' 10-oxide | C13H10N2O2 | 1-methoxy-10-oxidophenazin-10-ium | InChI=1S/C13H10N2O2/c1-17-12-8-4-6-10-13(12)15(16)11-7-3-2-5-9(11)14-10/h2-8H,1H3 | COC1=CC=CC2=NC3=CC=CC=C3[N+](=C21)[O-] | [] |
169,492,530 | Halovir I | C42H77N7O8 | (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide | InChI=1S/C42H77N7O8/c1-10-11-12-13-14-15-16-17-18-21-35(52)47-42(8,9)40(57)49-24-19-20-33(49)38(55)45-32(26-29(4)5)37(54)48-41(6,7)39(56)46-31(22-23-34(43)51)36(53)44-30(27-50)25-28(2)3/h28-33,50H,10-27H2,1-9H3,(H2,43,51)(H,44,53)(H,45,55)(H,46,56)(H,47,52)(H,48,54)/t30-,31-,32-,33-/m0/s1 | CCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)CO | ['Halovir I'] |
169,492,531 | 5-[2-(2,5-dihydroxyphenyl)-5-oxo-2H-uran-4-yl]-2-(methoxymethyl)pent-2-enal | C17H18O6 | 5-[(2S)-2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-2-(methoxymethyl)pent-2-enal | InChI=1S/C17H18O6/c1-22-10-11(9-18)3-2-4-12-7-16(23-17(12)21)14-8-13(19)5-6-15(14)20/h3,5-9,16,19-20H,2,4,10H2,1H3/t16-/m0/s1 | COCC(=CCCC1=C[C@H](OC1=O)C2=C(C=CC(=C2)O)O)C=O | ['Oregonensin B', '5-[2-(2,5-dihydroxyphenyl)-5-oxo-2H-uran-4-yl]-2-(methoxymethyl)pent-2-enal'] |
169,492,532 | Halovir J | C44H79N7O9 | [(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate | InChI=1S/C44H79N7O9/c1-11-12-13-14-15-16-17-18-19-22-37(54)49-44(9,10)42(59)51-25-20-21-35(51)40(57)47-34(27-30(4)5)39(56)50-43(7,8)41(58)48-33(23-24-36(45)53)38(55)46-32(26-29(2)3)28-60-31(6)52/h29-30,32-35H,11-28H2,1-10H3,(H2,45,53)(H,46,55)(H,47,57)(H,48,58)(H,49,54)(H,50,56)/t32-,33-,34-,35-/m0/s1 | CCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)COC(=O)C | ['Halovir J'] |
169,492,533 | Halovir K | C43H77N7O9 | [(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate | InChI=1S/C43H77N7O9/c1-10-11-12-13-14-15-16-17-18-21-37(53)49-43(8,9)42(58)50-24-19-20-35(50)41(57)48-34(26-29(4)5)40(56)45-30(6)38(54)47-33(22-23-36(44)52)39(55)46-32(25-28(2)3)27-59-31(7)51/h28-30,32-35H,10-27H2,1-9H3,(H2,44,52)(H,45,56)(H,46,55)(H,47,54)(H,48,57)(H,49,53)/t30-,32-,33-,34-,35-/m0/s1 | CCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)COC(=O)C | ['Halovir K'] |
169,492,534 | Ruckerbactin | C48H65N15O19 | (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-3-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-3-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-3-hydroxypropanoyl]oxypropanoyl]oxypropanoic... | InChI=1S/C48H65N15O19/c49-46(50)55-16-4-10-25(58-37(71)22-7-1-13-31(65)34(22)68)40(74)61-28(19-64)44(79)82-21-30(63-42(76)27(12-6-18-57-48(53)54)60-39(73)24-9-3-15-33(67)36(24)70)45(80)81-20-29(43(77)78)62-41(75)26(11-5-17-56-47(51)52)59-38(72)23-8-2-14-32(66)35(23)69/h1-3,7-9,13-15,25-30,64-70H,4-6,10-12,16-21H2,(H,58... | C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C3=C(C(=CC=C3)O)O | ['Ruckerbactin'] |
169,492,535 | (7S,8S,11S,12S,13R,18R,19R,22S,25R,26R,27R,28S,30R,34R,36S,38R,40S,42R,43S,44R,45S,46R,48S,50S,51S,52R)-52-[(4R,7S,8R,9S,11S,13R,17S,20R)-24-amino-13-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-9,17-dihydroxy-8,20-dimethyl-11-[(2R... | C116H218N2O47 | (7S,8S,11S,12S,13R,18R,19R,22S,25R,26R,27R,28S,30R,34R,36S,38R,40S,42R,43S,44R,45S,46R,48S,50S,51S,52R)-52-[(4R,7S,8R,9S,11S,13R,17S,20R)-24-amino-13-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-9,17-dihydroxy-8,20-dimethyl-11-[(2R... | InChI=1S/C116H218N2O47/c1-15-24-68(36-39-86(158-112-103(147)94(118-14)98(142)67(13)155-112)62(8)84(136)50-77(157-114-108(152)104(148)99(143)89(52-119)161-114)49-76(156-113-107(151)102(146)92(55-122)162-113)31-23-28-69(123)37-34-56(2)25-20-21-40-117)111-66(12)87(159-115-109(153)105(149)100(144)90(53-120)163-115)48-75(12... | CCC[C@H](CC[C@@H]([C@H](C)[C@H](C[C@@H](C[C@@H](CCC[C@@H](CC[C@H](C)CCCCN)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O)NC)O)[C@@H]4[C@H]([C@H](C[C@H](C[C@H]([C@@H]([C@@H]([C@H]([C@@H](C[C@H](C[C@@H](C[C@H](C[C@@H](CCC[C@H](C[C@@H]([C@H]([C... | [] |
169,492,536 | 8,12-Dihydroxy-4,6-dimethoxy-10-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one | C15H14O6 | (4S)-8,12-dihydroxy-4,6-dimethoxy-10-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one | InChI=1S/C15H14O6/c1-6-4-7(16)11-13-10(6)8(17)5-9(19-2)12(13)15(20-3)21-14(11)18/h4-5,15-17H,1-3H3/t15-/m0/s1 | CC1=CC(=C2C3=C1C(=CC(=C3[C@H](OC2=O)OC)OC)O)O | ['Hispidulone B'] |
169,492,537 | (7S,8S,11S,12S,13R,18R,19R,22S,25R,26R,27R,28S,30R,34R,36S,38R,40S,42R,43S,44R,45S,46R,48S,50S,51S,52R)-52-[(4R,7S,8R,9S,11S,13R,17S,20R)-24-amino-13-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-9,11,17-trihydroxy-8,20-dimethyltetr... | C110H208N2O42 | (7S,8S,11S,12S,13R,18R,19R,22S,25R,26R,27R,28S,30R,34R,36S,38R,40S,42R,43S,44R,45S,46R,48S,50S,51S,52R)-52-[(4R,7S,8R,9S,11S,13R,17S,20R)-24-amino-13-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-9,11,17-trihydroxy-8,20-dimethyltetr... | InChI=1S/C110H208N2O42/c1-15-24-67(36-39-85(148-107-100(140)92(112-14)96(136)66(13)146-107)61(8)80(127)48-74(122)45-76(147-108-103(143)99(139)90(54-115)151-108)31-23-28-68(116)37-34-55(2)25-20-21-40-111)106-65(12)86(149-109-104(144)101(141)97(137)88(52-113)152-109)50-75(123)49-83(130)63(10)94(134)62(9)82(129)47-73(121)... | CCC[C@H](CC[C@@H]([C@H](C)[C@H](C[C@@H](C[C@@H](CCC[C@@H](CC[C@H](C)CCCCN)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)NC)O)[C@@H]3[C@H]([C@H](C[C@H](C[C@H]([C@@H]([C@@H]([C@H]([C@@H](C[C@H](C[C@@H](C[C@H](C[C@@H](CCC[C@H](C[C@@H]([C@H]([C@H]([C@@H](C=C([C@H](CC(=O)[C@@H]([C@@H](CC... | [] |
169,492,538 | Veramycin A | C22H28O5 | 3-ethyl-4-hydroxy-6-[(2S,3R,4S)-3-hydroxy-4-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]pentan-2-yl]pyran-2-one | InChI=1S/C22H28O5/c1-5-17-19(24)12-20(27-22(17)26)15(4)21(25)14(3)18-9-8-13(2)11-16(18)7-6-10-23/h6-9,11-12,14-15,21,23-25H,5,10H2,1-4H3/b7-6+/t14-,15+,21+/m0/s1 | CCC1=C(C=C(OC1=O)[C@@H](C)[C@@H]([C@@H](C)C2=C(C=C(C=C2)C)/C=C/CO)O)O | ['Veramycin A'] |
169,492,539 | Veramycin C | C20H22O5 | (3R,4S)-3-[(1S)-1-(5-ethyl-4-hydroxy-6-oxopyran-2-yl)ethyl]-4,7-dimethyl-3,4-dihydroisochromen-1-one | InChI=1S/C20H22O5/c1-5-13-16(21)9-17(24-19(13)22)12(4)18-11(3)14-7-6-10(2)8-15(14)20(23)25-18/h6-9,11-12,18,21H,5H2,1-4H3/t11-,12+,18+/m0/s1 | CCC1=C(C=C(OC1=O)[C@@H](C)[C@H]2[C@H](C3=C(C=C(C=C3)C)C(=O)O2)C)O | ['Veramycin C'] |
169,492,540 | Veramycin D | C22H26O4 | 6-[(1S)-1-[(1R,3R,4S)-1-ethenyl-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]ethyl]-3-ethyl-4-hydroxypyran-2-one | InChI=1S/C22H26O4/c1-6-15-18(23)11-20(26-22(15)24)14(5)21-13(4)16-9-8-12(3)10-17(16)19(7-2)25-21/h7-11,13-14,19,21,23H,2,6H2,1,3-5H3/t13-,14+,19+,21+/m0/s1 | CCC1=C(C=C(OC1=O)[C@@H](C)[C@H]2[C@H](C3=C(C=C(C=C3)C)[C@H](O2)C=C)C)O | ['Veramycin D'] |
169,492,541 | Cis-veramycin E | C21H26O4 | 4-hydroxy-6-[(2S,3R,4S)-3-hydroxy-4-[4-methyl-2-[(Z)-prop-1-enyl]phenyl]pentan-2-yl]-3-methylpyran-2-one | InChI=1S/C21H26O4/c1-6-7-16-10-12(2)8-9-17(16)13(3)20(23)15(5)19-11-18(22)14(4)21(24)25-19/h6-11,13,15,20,22-23H,1-5H3/b7-6-/t13-,15+,20+/m0/s1 | C/C=C\C1=C(C=CC(=C1)C)[C@H](C)[C@H]([C@H](C)C2=CC(=C(C(=O)O2)C)O)O | ['Cis-veramycin E'] |
169,492,542 | Trans-veramycin E | C21H26O4 | 4-hydroxy-6-[(2S,3R,4S)-3-hydroxy-4-[4-methyl-2-[(E)-prop-1-enyl]phenyl]pentan-2-yl]-3-methylpyran-2-one | InChI=1S/C21H26O4/c1-6-7-16-10-12(2)8-9-17(16)13(3)20(23)15(5)19-11-18(22)14(4)21(24)25-19/h6-11,13,15,20,22-23H,1-5H3/b7-6+/t13-,15+,20+/m0/s1 | C/C=C/C1=C(C=CC(=C1)C)[C@H](C)[C@H]([C@H](C)C2=CC(=C(C(=O)O2)C)O)O | ['Trans-veramycin E'] |
169,492,543 | Veramycin F | C15H18O3 | (3R,4S)-4,7-dimethyl-3-[(2S)-3-oxobutan-2-yl]-3,4-dihydroisochromen-1-one | InChI=1S/C15H18O3/c1-8-5-6-12-10(3)14(9(2)11(4)16)18-15(17)13(12)7-8/h5-7,9-10,14H,1-4H3/t9-,10+,14+/m1/s1 | C[C@@H]1[C@@H](OC(=O)C2=C1C=CC(=C2)C)[C@H](C)C(=O)C | ['Veramycin F'] |
169,492,544 | 3-[[(10Z,20E)-15-[(E)-10-(diaminomethylideneamino)-4-methyldec-4-en-2-yl]-3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-19-yl]oxy]-3-oxopropanoic acid | C57H101N3O18 | 3-[[15-[(E)-10-(diaminomethylideneamino)-4-methyldec-4-en-2-yl]-3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-19-yl]oxy]-3-oxopropanoic acid | InChI=1S/C57H101N3O18/c1-31(15-12-10-11-13-22-60-56(58)59)23-36(6)53-35(5)17-14-16-34(4)52(72)38(8)45(65)26-41(62)24-40(61)25-42-27-47(67)54(73)57(75,78-42)30-48(68)33(3)18-20-43(63)37(7)46(66)28-44(64)32(2)19-21-49(39(9)55(74)77-53)76-51(71)29-50(69)70/h15-16,19,21,32-33,35-49,52-54,61-68,72-73,75H,10-14,17-18,20,22-3... | CC1CCC=C(C(C(C(CC(CC(CC2CC(C(C(O2)(CC(C(CCC(C(C(CC(C(C=CC(C(C(=O)OC1C(C)C/C(=C/CCCCCN=C(N)N)/C)C)OC(=O)CC(=O)O)C)O)O)C)O)C)O)O)O)O)O)O)O)C)O)C | [] |
169,492,545 | (E)-3-[5-methyl-2-[(E,2S)-4-methyl-5-oxohex-3-en-2-yl]phenyl]prop-2-enoic acid | C17H20O3 | (E)-3-[5-methyl-2-[(E,2S)-4-methyl-5-oxohex-3-en-2-yl]phenyl]prop-2-enoic acid | InChI=1S/C17H20O3/c1-11-5-7-16(13(3)10-12(2)14(4)18)15(9-11)6-8-17(19)20/h5-10,13H,1-4H3,(H,19,20)/b8-6+,12-10+/t13-/m0/s1 | CC1=CC(=C(C=C1)[C@@H](C)/C=C(\C)/C(=O)C)/C=C/C(=O)O | [] |
169,492,546 | 3,5-dihydroxy-3,6-bis[5-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohex-5-ene-1,2,4-trione | C32H30N2O5 | (3R)-3,5-dihydroxy-3,6-bis[5-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohex-5-ene-1,2,4-trione | InChI=1S/C32H30N2O5/c1-17(2)5-7-19-9-11-25-21(13-19)23(15-33-25)27-28(35)30(37)32(39,31(38)29(27)36)24-16-34-26-12-10-20(14-22(24)26)8-6-18(3)4/h5-6,9-16,33-35,39H,7-8H2,1-4H3/t32-/m1/s1 | CC(=CCC1=CC2=C(C=C1)NC=C2C3=C(C(=O)[C@@](C(=O)C3=O)(C4=CNC5=C4C=C(C=C5)CC=C(C)C)O)O)C | ['Chaetoglobinol A', '3,5-dihydroxy-3,6-bis[5-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohex-5-ene-1,2,4-trione'] |
169,492,547 | Dentigerumycin F | C35H61N9O11 | (3S)-2-[(3R)-2-[(2S)-2-[[(3R)-2-[(2S,3S)-2-[[(2S)-2-[(2R,5S,6R)-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-2-hydroxypropanoyl]amino]-3-hydroxy-4-methylpentanoyl]diazinane-3-carbonyl]-hydroxyamino]propanoyl]diazinane-3-carbonyl]diazinane-3-carboxamide | InChI=1S/C35H61N9O11/c1-7-22-14-15-35(53,55-21(22)5)34(6,52)33(51)40-26(27(45)19(2)3)32(50)43-25(13-10-18-39-43)31(49)44(54)20(4)29(47)42-24(12-9-17-38-42)30(48)41-23(28(36)46)11-8-16-37-41/h19-27,37-39,45,52-54H,7-18H2,1-6H3,(H2,36,46)(H,40,51)/t20-,21+,22-,23-,24+,25+,26-,27-,34+,35+/m0/s1 | CC[C@H]1CC[C@@](O[C@@H]1C)([C@@](C)(C(=O)N[C@@H]([C@H](C(C)C)O)C(=O)N2[C@H](CCCN2)C(=O)N([C@@H](C)C(=O)N3[C@H](CCCN3)C(=O)N4[C@@H](CCCN4)C(=O)N)O)O)O | ['Dentigerumycin F'] |
169,492,548 | 3-oxo-3-[[(10Z,20E)-3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(E)-4-methyl-10-[(N'-methylcarbamimidoyl)amino]dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-19-yl]oxy]propanoic acid | C58H103N3O18 | 3-oxo-3-[[3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(E)-4-methyl-10-[(N'-methylcarbamimidoyl)amino]dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-19-yl]oxy]propanoic acid | InChI=1S/C58H103N3O18/c1-32(16-13-11-12-14-23-61-57(59)60-10)24-37(6)54-36(5)18-15-17-35(4)53(73)39(8)46(66)27-42(63)25-41(62)26-43-28-48(68)55(74)58(76,79-43)31-49(69)34(3)19-21-44(64)38(7)47(67)29-45(65)33(2)20-22-50(40(9)56(75)78-54)77-52(72)30-51(70)71/h16-17,20,22,33-34,36-50,53-55,62-69,73-74,76H,11-15,18-19,21,2... | CC1CCC=C(C(C(C(CC(CC(CC2CC(C(C(O2)(CC(C(CCC(C(C(CC(C(C=CC(C(C(=O)OC1C(C)C/C(=C/CCCCCNC(=NC)N)/C)C)OC(=O)CC(=O)O)C)O)O)C)O)C)O)O)O)O)O)O)O)C)O)C | [] |
169,492,549 | Dentigerumycin G | C35H60N8O12 | (3S)-2-[(3R)-2-[(2S)-2-[[(3R)-2-[(2S,3S)-2-[[(2S)-2-[(2R,5S,6R)-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-2-hydroxypropanoyl]amino]-3-hydroxy-4-methylpentanoyl]diazinane-3-carbonyl]-hydroxyamino]propanoyl]diazinane-3-carbonyl]diazinane-3-carboxylic acid | InChI=1S/C35H60N8O12/c1-7-22-14-15-35(53,55-21(22)5)34(6,52)33(51)39-26(27(44)19(2)3)31(48)41-24(12-9-17-37-41)30(47)43(54)20(4)28(45)40-23(11-8-16-36-40)29(46)42-25(32(49)50)13-10-18-38-42/h19-27,36-38,44,52-54H,7-18H2,1-6H3,(H,39,51)(H,49,50)/t20-,21+,22-,23+,24+,25-,26-,27-,34+,35+/m0/s1 | CC[C@H]1CC[C@@](O[C@@H]1C)([C@@](C)(C(=O)N[C@@H]([C@H](C(C)C)O)C(=O)N2[C@H](CCCN2)C(=O)N([C@@H](C)C(=O)N3[C@H](CCCN3)C(=O)N4[C@@H](CCCN4)C(=O)O)O)O)O | ['Dentigerumycin G'] |
169,492,550 | 3-Benzyl-5-[(4-hydroxyphenyl)methylidene]-4-methylfuran-2-one | C19H16O3 | 3-benzyl-5-[(4-hydroxyphenyl)methylidene]-4-methylfuran-2-one | InChI=1S/C19H16O3/c1-13-17(11-14-5-3-2-4-6-14)19(21)22-18(13)12-15-7-9-16(20)10-8-15/h2-10,12,20H,11H2,1H3 | CC1=C(C(=O)OC1=CC2=CC=C(C=C2)O)CC3=CC=CC=C3 | [] |
169,492,551 | 3-Benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylfuran-2-one | C20H18O4 | 3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylfuran-2-one | InChI=1S/C20H18O4/c1-13-16(10-14-6-4-3-5-7-14)20(22)24-18(13)11-15-8-9-17(21)19(12-15)23-2/h3-9,11-12,21H,10H2,1-2H3 | CC1=C(C(=O)OC1=CC2=CC(=C(C=C2)O)OC)CC3=CC=CC=C3 | [] |
169,492,552 | Madurastatin E1 | C28H41N7O10 | 2-hydroxy-N-[(2R)-3-hydroxy-1-[[(2S)-1-[[3-[hydroxy-[3-[(4R)-1-[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-3-methyl-5-oxoimidazolidin-4-yl]propyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide | InChI=1S/C28H41N7O10/c1-17(30-26(41)19(15-36)31-25(40)18-7-3-4-10-22(18)37)24(39)29-12-11-23(38)34(44)13-5-8-20-27(42)33(16-32(20)2)21-9-6-14-35(45)28(21)43/h3-4,7,10,17,19-21,36-37,44-45H,5-6,8-9,11-16H2,1-2H3,(H,29,39)(H,30,41)(H,31,40)/t17-,19+,20+,21-/m0/s1 | C[C@@H](C(=O)NCCC(=O)N(CCC[C@@H]1C(=O)N(CN1C)[C@H]2CCCN(C2=O)O)O)NC(=O)[C@@H](CO)NC(=O)C3=CC=CC=C3O | ['Madurastatin E1'] |
169,492,553 | Madurastatin F | C27H38N6O10 | 2-hydroxy-N-[(2R)-3-hydroxy-1-[[(2S)-1-[[3-[hydroxy-[5-[methyl-[(3S,6R)-2-oxo-7-oxa-1-azabicyclo[4.1.0]heptan-3-yl]amino]-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide | InChI=1S/C27H38N6O10/c1-16(29-26(40)18(15-34)30-25(39)17-7-3-4-8-20(17)35)24(38)28-13-12-22(37)32(42)14-6-5-9-21(36)31(2)19-10-11-23-33(43-23)27(19)41/h3-4,7-8,16,18-19,23,34-35,42H,5-6,9-15H2,1-2H3,(H,28,38)(H,29,40)(H,30,39)/t16-,18+,19-,23+,33?/m0/s1 | C[C@@H](C(=O)NCCC(=O)N(CCCCC(=O)N(C)[C@H]1CC[C@@H]2N(C1=O)O2)O)NC(=O)[C@@H](CO)NC(=O)C3=CC=CC=C3O | ['Madurastatin F'] |
169,492,554 | Madurastatin G1 | C16H21N3O7 | 3-[[(2S)-2-[[(2R)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid | InChI=1S/C16H21N3O7/c1-9(14(24)17-7-6-13(22)23)18-16(26)11(8-20)19-15(25)10-4-2-3-5-12(10)21/h2-5,9,11,20-21H,6-8H2,1H3,(H,17,24)(H,18,26)(H,19,25)(H,22,23)/t9-,11+/m0/s1 | C[C@@H](C(=O)NCCC(=O)O)NC(=O)[C@@H](CO)NC(=O)C1=CC=CC=C1O | ['Madurastatin G1'] |
169,492,555 | 2-(Hydroxymethyl)cyclopropan-1-one | C4H6O2 | (2R)-2-(hydroxymethyl)cyclopropan-1-one | InChI=1S/C4H6O2/c5-2-3-1-4(3)6/h3,5H,1-2H2/t3-/m1/s1 | C1[C@@H](C1=O)CO | ['2-(hydroxymethyl)cyclopropan-1-one'] |
169,492,556 | 5,13,17-Trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carboxylic acid | C18H12O10 | (17S)-5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carboxylic acid | InChI=1S/C18H12O10/c1-4-3-6(19)8(15(21)22)13-7(4)16(23)27-12-5(2)11(20)9-10(14(12)26-13)18(25)28-17(9)24/h3,18-20,25H,1-2H3,(H,21,22)/t18-/m0/s1 | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)O[C@@H]4O)C(=O)O)O | ['Norperistictic acid'] |
169,492,557 | Lagopodin B | C14H16O4 | 2-hydroxy-3-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione | InChI=1S/C14H16O4/c1-13(2)6-8(15)7-14(13,3)11-9(16)4-5-10(17)12(11)18/h4-5,18H,6-7H2,1-3H3/t14-/m1/s1 | C[C@@]1(CC(=O)CC1(C)C)C2=C(C(=O)C=CC2=O)O | ['Lagopodin B'] |
169,492,558 | 5,8-Dihydroxy-11-methoxy-2-methyl-8,9-dihydroindeno[5,6-h]chromene-4,10-dione | C18H14O6 | (8S)-5,8-dihydroxy-11-methoxy-2-methyl-8,9-dihydroindeno[5,6-h]chromene-4,10-dione | InChI=1S/C18H14O6/c1-7-3-11(20)16-12(21)5-8-4-9-10(19)6-13(22)15(9)17(23-2)14(8)18(16)24-7/h3-5,10,19,21H,6H2,1-2H3/t10-/m0/s1 | CC1=CC(=O)C2=C(O1)C3=C(C4=C(C=C3C=C2O)[C@H](CC4=O)O)OC | ['Lingustrone C'] |
169,492,559 | methyl N-[(2S,3S,4R,6R)-4-amino-6-[[(3S,6S,11Z,13R,16R,17R,18R,20R,21S,22R)-23-hydroxy-17-[(2S,4R,5S,6S)-5-hydroxy-4-[(2R,4R,5R,6S)-4-hydroxy-5-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[2... | C61H92N2O19 | methyl N-[(2S,3S,4R,6R)-4-amino-6-[[(3S,6S,11Z,13R,16R,17R,18R,20R,21S,22R)-23-hydroxy-17-[(2S,4R,5S,6S)-5-hydroxy-4-[(2R,4R,5R,6S)-4-hydroxy-5-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[2... | InChI=1S/C61H92N2O19/c1-27-14-17-42(78-47-25-59(10,62)54(35(9)77-47)63-58(71)73-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)82-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)80-46-23-43(50(67)32(6)74-46)79-44-22-41(66)53(34(8)76-44)81-45-21-40(65)52(72-12)33(7)75-45/h14-16,19-20,29-35,37-47,49-54,64-... | C[C@@H]1C[C@H]([C@H]([C@H]2[C@H]1[C@@]3([C@H](C=C2)/C(=C\CC(C(=C[C@@H]4C=C([C@H](CC45C(=O)C(=C3O)C(=O)O5)C)CO)C)O[C@H]6C[C@@]([C@@H]([C@@H](O6)C)NC(=O)OC)(C)N)/C)C)O[C@@H]7C[C@H]([C@H]([C@@H](O7)C)O)O[C@@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@@H]9C[C@H]([C@H]([C@@H](O9)C)OC)O)O)C | [] |
169,492,560 | (1S,3R,11R,14S)-3-[(1S,11R,14S)-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione | C30H28N6O4S4 | (1S,3R,11R,14S)-3-[(1S,11R,14S)-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione | InChI=1S/C30H28N6O4S4/c1-25-21(37)35-19-27(15-9-5-7-11-17(15)31-19,13-29(35,43-41-25)23(39)33(25)3)28-14-30-24(40)34(4)26(2,42-44-30)22(38)36(30)20(28)32-18-12-8-6-10-16(18)28/h5-12,19-20,31-32H,13-14H2,1-4H3/t19-,20-,25+,26+,27+,28?,29+,30+/m1/s1 | C[C@]12C(=O)N3[C@@H]4[C@](C[C@@]3(C(=O)N1C)SS2)(C5=CC=CC=C5N4)C67C[C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)C)C | [] |
169,492,561 | (1S,2S,3S,11R,14S)-3-[(1S,3R,11R,14S)-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-2-hydroxy-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione | C30H28N6O5S4 | (1S,2S,3S,11R,14S)-3-[(1S,11R,14S)-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-2-hydroxy-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione | InChI=1S/C30H28N6O5S4/c1-25-21(38)35-19-27(14-9-5-7-11-16(14)31-19,13-28(35,44-42-25)23(40)33(25)3)29-15-10-6-8-12-17(15)32-20(29)36-22(39)26(2)34(4)24(41)30(36,18(29)37)45-43-26/h5-12,18-20,31-32,37H,13H2,1-4H3/t18-,19+,20+,25-,26-,27?,28-,29+,30-/m0/s1 | C[C@]12C(=O)N3[C@@H]4[C@]([C@@H]([C@@]3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)C67C[C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)C)C | [] |
169,492,562 | Amychelin B | C30H44N8O15 | (2R)-2-[[(2R)-5-[formyl(hydroxy)amino]-2-[[(2S)-3-hydroxy-2-[[(2R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-5-(hydroxyamino)pentanoic acid | InChI=1S/C30H44N8O15/c39-11-19(25(45)32-17(7-4-10-38(52)15-42)24(44)33-18(30(49)50)6-3-9-31-51)34-26(46)20(12-40)35-27(47)21(13-41)36-28(48)22-14-53-29(37-22)16-5-1-2-8-23(16)43/h1-2,5,8,15,17-22,31,39-41,43,51-52H,3-4,6-7,9-14H2,(H,32,45)(H,33,44)(H,34,46)(H,35,47)(H,36,48)(H,49,50)/t17-,18-,19+,20-,21+,22-/m1/s1 | C1[C@@H](N=C(O1)C2=CC=CC=C2O)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCN(C=O)O)C(=O)N[C@H](CCCNO)C(=O)O | ['Amychelin B'] |
169,492,563 | methyl (4S)-4,11-dimethyldodecanoate | C15H30O2 | methyl (4S)-4,11-dimethyldodecanoate | InChI=1S/C15H30O2/c1-13(2)9-7-5-6-8-10-14(3)11-12-15(16)17-4/h13-14H,5-12H2,1-4H3/t14-/m0/s1 | C[C@@H](CCCCCCC(C)C)CCC(=O)OC | [] |
169,492,564 | (1Z,5S,6R,9R,11E,15R,16R)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-1,11-diene | C25H42 | (1Z,5S,6R,9R,11E,15R,16R)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-1,11-diene | InChI=1S/C25H42/c1-17(2)21-14-16-25(6)15-13-18(3)7-10-22-19(4)8-11-23(22)20(5)9-12-24(21)25/h13,17,19,21-22,24H,7-12,14-16H2,1-6H3/b18-13+,23-20-/t19-,21-,22-,24+,25+/m1/s1 | C[C@@H]1CC/C/2=C(/CC[C@H]3[C@H](CC[C@@]3(C/C=C(/CC[C@H]12)\C)C)C(C)C)\C | [] |
169,492,565 | (2Z,6R,7R,10S,13R,16R,17S)-2,6,10,13-tetramethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadeca-1(11),2-diene | C25H40 | (2Z,6R,7R,10S,13R,16R,17S)-2,6,10,13-tetramethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadeca-1(11),2-diene | InChI=1S/C25H40/c1-15(2)19-11-12-25(6)14-23-17(4)7-9-20-16(3)8-10-21(20)18(5)22(23)13-24(19)25/h15-17,19-20,24H,7-14H2,1-6H3/b21-18-/t16-,17+,19-,20-,24+,25-/m1/s1 | C[C@@H]1CC/C/2=C(/C3=C(C[C@]4(CC[C@@H]([C@@H]4C3)C(C)C)C)[C@H](CC[C@H]12)C)\C | [] |
169,492,566 | 2-Bromo-5-[[4-(hydroxymethyl)-2,4-dimethylcyclohexen-1-yl]methyl]phenazin-1-one | C22H23BrN2O2 | 2-bromo-5-[[(4S)-4-(hydroxymethyl)-2,4-dimethylcyclohexen-1-yl]methyl]phenazin-1-one | InChI=1S/C22H23BrN2O2/c1-14-11-22(2,13-26)10-9-15(14)12-25-18-6-4-3-5-17(18)24-20-19(25)8-7-16(23)21(20)27/h3-8,26H,9-13H2,1-2H3/t22-/m0/s1 | CC1=C(CC[C@](C1)(C)CO)CN2C3=CC=CC=C3N=C4C2=CC=C(C4=O)Br | ['Marinocyanin D', '2-bromo-5-[[4-(hydroxymethyl)-2,4-dimethylcyclohexen-1-yl]methyl]phenazin-1-one'] |
169,492,567 | Citrocin | C88H133N23O23 | 2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(8S,20S,23S)-14-(5-aminopentyl)-20-butan-2-yl-17-[(2R)-butan-2-yl]-3,6,9,12,15,18,21,26-octaoxo-8-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclohexacosane-23-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpe... | InChI=1S/C88H133N23O23/c1-11-49(8)74(85(132)97-41-66(117)94-40-65(116)96-43-70(121)108-73(48(6)7)84(131)99-45-68(119)102-59(33-35-92-88(90)91)79(126)104-60(77(124)100-46-71(122)123)37-53-23-27-55(112)28-24-53)109-82(129)62(36-52-20-16-14-17-21-52)106-81(128)61(38-54-25-29-56(113)30-26-54)105-78(125)58-31-32-63(114)93-3... | CC[C@@H](C)C1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NC(C(=O)N1)CCCCCN)C(C)C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]([C@H](C)CC)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)NCC(=O)O)C(C)CC | ['Citrocin'] |
169,492,568 | Kahalalide C | C48H64N8O10 | N-[(2R)-1-[[(3S,6R,9R,12R,15S,16R)-3-[(2S)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-6,12-bis[(4-hydroxyphenyl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,13-triazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide | InChI=1S/C48H64N8O10/c1-5-11-40(60)52-37(25-30-12-8-7-9-13-30)44(62)56-42-29(4)66-47(65)41(28(3)6-2)55-45(63)38(26-32-17-21-35(58)22-18-32)54-43(61)33(14-10-23-51-48(49)50)27-39(59)36(53-46(42)64)24-31-15-19-34(57)20-16-31/h7-9,12-13,15-22,28-29,33,36-38,41-42,57-58H,5-6,10-11,14,23-27H2,1-4H3,(H,52,60)(H,53,64)(H,54,6... | CCCC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]2[C@H](OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CC(=O)[C@H](NC2=O)CC3=CC=C(C=C3)O)CCCN=C(N)N)CC4=CC=C(C=C4)O)[C@@H](C)CC)C | ['Kahalalide C'] |
169,492,569 | (Z)-2-[(8S)-8-hydroxydecyl]pent-2-enedioic acid | C15H26O5 | (Z)-2-[(8S)-8-hydroxydecyl]pent-2-enedioic acid | InChI=1S/C15H26O5/c1-2-13(16)9-7-5-3-4-6-8-12(15(19)20)10-11-14(17)18/h10,13,16H,2-9,11H2,1H3,(H,17,18)(H,19,20)/b12-10-/t13-/m0/s1 | CC[C@@H](CCCCCCC/C(=C/CC(=O)O)/C(=O)O)O | [] |
169,492,570 | deamino-hLeu-Gly-D-xiThr(1)-D-Tyr-D-Trp-DL-xiThr-D-Ile-Val-(1) | C48H68N8O11 | N-[2-[[(3S,6R,12R,15R,18R)-6-[(2R)-butan-2-yl]-9-(1-hydroxyethyl)-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-19-methyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-oxoethyl]-5-methylhexanamide | InChI=1S/C48H68N8O11/c1-9-27(6)40-45(63)54-39(26(4)5)48(66)67-29(8)42(53-38(60)24-50-37(59)16-12-13-25(2)3)47(65)52-35(21-30-17-19-32(58)20-18-30)43(61)51-36(44(62)56-41(28(7)57)46(64)55-40)22-31-23-49-34-15-11-10-14-33(31)34/h10-11,14-15,17-20,23,25-29,35-36,39-42,49,57-58H,9,12-13,16,21-22,24H2,1-8H3,(H,50,59)(H,51,6... | CC[C@@H](C)[C@@H]1C(=O)N[C@H](C(=O)OC([C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C(=O)N1)C(C)O)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)CCCC(C)C)C)C(C)C | [] |
169,492,571 | Metamycin B | C20H22O5 | (3S,4R)-4-acetyl-3-[(2S)-butan-2-yl]-3,8,9-trihydroxy-2,4-dihydroanthracen-1-one | InChI=1S/C20H22O5/c1-4-10(2)20(25)9-15(23)17-13(18(20)11(3)21)8-12-6-5-7-14(22)16(12)19(17)24/h5-8,10,18,22,24-25H,4,9H2,1-3H3/t10-,18+,20-/m0/s1 | CC[C@H](C)[C@]1(CC(=O)C2=C([C@H]1C(=O)C)C=C3C=CC=C(C3=C2O)O)O | ['Metamycin B'] |
169,492,572 | Metamycin C | C21H14O7 | 4,6,8-trihydroxy-3-propan-2-ylbenzo[a]anthracene-1,2,7,12-tetrone | InChI=1S/C21H14O7/c1-7(2)12-18(25)9-6-11(23)15-16(14(9)21(28)20(12)27)17(24)8-4-3-5-10(22)13(8)19(15)26/h3-7,22-23,25H,1-2H3 | CC(C)C1=C(C2=CC(=C3C(=C2C(=O)C1=O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O | ['Metamycin C'] |
169,492,573 | Metamycin D | C22H16O7 | 3-[(2S)-butan-2-yl]-4,6,8-trihydroxybenzo[a]anthracene-1,2,7,12-tetrone | InChI=1S/C22H16O7/c1-3-8(2)13-19(26)10-7-12(24)16-17(15(10)22(29)21(13)28)18(25)9-5-4-6-11(23)14(9)20(16)27/h4-8,23-24,26H,3H2,1-2H3/t8-/m0/s1 | CC[C@H](C)C1=C(C2=CC(=C3C(=C2C(=O)C1=O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O | ['Metamycin D'] |
169,492,574 | (1S,12S,15R,17S,19S)-17-acetyl-7,9,12-trihydroxy-14-oxapentacyclo[10.5.2.01,10.03,8.015,19]nonadeca-3(8),4,6,9-tetraene-2,11,13-trione | C20H16O8 | (1S,12S,15R,17S,19S)-17-acetyl-7,9,12-trihydroxy-14-oxapentacyclo[10.5.2.01,10.03,8.015,19]nonadeca-3(8),4,6,9-tetraene-2,11,13-trione | InChI=1S/C20H16O8/c1-7(21)9-5-12-10-6-19(9)14(17(25)20(10,27)18(26)28-12)15(23)13-8(16(19)24)3-2-4-11(13)22/h2-4,9-10,12,22-23,27H,5-6H2,1H3/t9-,10+,12-,19+,20+/m1/s1 | CC(=O)[C@H]1C[C@@H]2[C@@H]3C[C@@]14C(=C(C5=C(C4=O)C=CC=C5O)O)C(=O)[C@@]3(C(=O)O2)O | [] |
169,492,575 | (1S,12S,15R,17R,19S)-17-acetyl-7,9,12-trihydroxy-14-oxapentacyclo[10.5.2.01,10.03,8.015,19]nonadeca-3(8),4,6,9-tetraene-2,11,13-trione | C20H16O8 | (1S,12S,15R,17R,19S)-17-acetyl-7,9,12-trihydroxy-14-oxapentacyclo[10.5.2.01,10.03,8.015,19]nonadeca-3(8),4,6,9-tetraene-2,11,13-trione | InChI=1S/C20H16O8/c1-7(21)9-5-12-10-6-19(9)14(17(25)20(10,27)18(26)28-12)15(23)13-8(16(19)24)3-2-4-11(13)22/h2-4,9-10,12,22-23,27H,5-6H2,1H3/t9-,10-,12+,19-,20-/m0/s1 | CC(=O)[C@@H]1C[C@@H]2[C@@H]3C[C@@]14C(=C(C5=C(C4=O)C=CC=C5O)O)C(=O)[C@@]3(C(=O)O2)O | [] |
169,492,576 | (Z)-13-methylpentadec-8-en-2-one | C16H30O | (Z,13S)-13-methylpentadec-8-en-2-one | InChI=1S/C16H30O/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-16(3)17/h5,7,15H,4,6,8-14H2,1-3H3/b7-5-/t15-/m0/s1 | CC[C@H](C)CCC/C=C\CCCCCC(=O)C | [] |
169,492,577 | (1S,2R,3R,4aS,12aR)-3-acetyl-1,2,6,7-tetrahydroxy-4a-[[(5S,6S)-5-hydroxy-5-(2-hydroxyacetyl)-6-methyloxan-2-yl]methyl]-1,2,3,4,12,12a-hexahydrotetracen-5-one | C29H34O10 | (1S,2R,3R,4aS,12aR)-3-acetyl-1,2,6,7-tetrahydroxy-4a-[[(5S,6S)-5-hydroxy-5-(2-hydroxyacetyl)-6-methyloxan-2-yl]methyl]-1,2,3,4,12,12a-hexahydrotetracen-5-one | InChI=1S/C29H34O10/c1-13(31)18-11-28(10-17-6-7-29(38,14(2)39-17)21(33)12-30)19(25(35)24(18)34)9-16-8-15-4-3-5-20(32)22(15)26(36)23(16)27(28)37/h3-5,8,14,17-19,24-25,30,32,34-36,38H,6-7,9-12H2,1-2H3/t14-,17?,18-,19-,24+,25-,28+,29-/m0/s1 | C[C@H]1[C@@](CCC(O1)C[C@@]23C[C@H]([C@H]([C@H]([C@@H]2CC4=C(C3=O)C(=C5C(=C4)C=CC=C5O)O)O)O)C(=O)C)(C(=O)CO)O | [] |
169,492,578 | (1S,2R,3R,4aS,12aR)-3-acetyl-1,2,6,7-tetrahydroxy-4a-[[(5R,6S)-5-hydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]methyl]-1,2,3,4,12,12a-hexahydrotetracen-5-one | C29H36O9 | (1S,2R,3R,4aS,12aR)-3-acetyl-1,2,6,7-tetrahydroxy-4a-[[(5R,6S)-5-hydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]methyl]-1,2,3,4,12,12a-hexahydrotetracen-5-one | InChI=1S/C29H36O9/c1-13(30)19-12-28(11-18-7-8-29(37,14(2)31)15(3)38-18)20(25(34)24(19)33)10-17-9-16-5-4-6-21(32)22(16)26(35)23(17)27(28)36/h4-6,9,14-15,18-20,24-25,31-35,37H,7-8,10-12H2,1-3H3/t14?,15-,18?,19-,20-,24+,25-,28+,29+/m0/s1 | C[C@H]1[C@@](CCC(O1)C[C@@]23C[C@H]([C@H]([C@H]([C@@H]2CC4=C(C3=O)C(=C5C(=C4)C=CC=C5O)O)O)O)C(=O)C)(C(C)O)O | [] |
169,492,579 | (1S,2R,4aR,12aR)-3-acetyl-1,2,6,7-tetrahydroxy-4a-[[(5S,6S)-5-hydroxy-5-(2-hydroxyacetyl)-6-methyloxan-2-yl]methyl]-1,2,12,12a-tetrahydrotetracen-5-one | C29H32O10 | (1S,2R,4aR,12aR)-3-acetyl-1,2,6,7-tetrahydroxy-4a-[[(5S,6S)-5-hydroxy-5-(2-hydroxyacetyl)-6-methyloxan-2-yl]methyl]-1,2,12,12a-tetrahydrotetracen-5-one | InChI=1S/C29H32O10/c1-13(31)18-11-28(10-17-6-7-29(38,14(2)39-17)21(33)12-30)19(25(35)24(18)34)9-16-8-15-4-3-5-20(32)22(15)26(36)23(16)27(28)37/h3-5,8,11,14,17,19,24-25,30,32,34-36,38H,6-7,9-10,12H2,1-2H3/t14-,17?,19-,24+,25-,28+,29-/m0/s1 | C[C@H]1[C@@](CCC(O1)C[C@@]23C=C([C@H]([C@H]([C@@H]2CC4=C(C3=O)C(=C5C(=C4)C=CC=C5O)O)O)O)C(=O)C)(C(=O)CO)O | [] |
169,492,580 | (1S,2R,3R,4aS,12aR)-3-acetyl-1,2,6,7-tetrahydroxy-4a-[[(5S,6S)-5-hydroxy-6-methyloxan-2-yl]methyl]-1,2,3,4,12,12a-hexahydrotetracen-5-one | C27H32O8 | (1S,2R,3R,4aS,12aR)-3-acetyl-1,2,6,7-tetrahydroxy-4a-[[(5S,6S)-5-hydroxy-6-methyloxan-2-yl]methyl]-1,2,3,4,12,12a-hexahydrotetracen-5-one | InChI=1S/C27H32O8/c1-12(28)17-11-27(10-16-6-7-19(29)13(2)35-16)18(24(32)23(17)31)9-15-8-14-4-3-5-20(30)21(14)25(33)22(15)26(27)34/h3-5,8,13,16-19,23-24,29-33H,6-7,9-11H2,1-2H3/t13-,16?,17-,18-,19-,23+,24-,27+/m0/s1 | C[C@H]1[C@H](CCC(O1)C[C@@]23C[C@H]([C@H]([C@H]([C@@H]2CC4=C(C3=O)C(=C5C(=C4)C=CC=C5O)O)O)O)C(=O)C)O | [] |
169,492,581 | (1S,2R,4aR,12aR)-3-acetyl-1,2,6,7-tetrahydroxy-4a-[[(5R,6S)-5-hydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]methyl]-1,2,12,12a-tetrahydrotetracen-5-one | C29H34O9 | (1S,2R,4aR,12aR)-3-acetyl-1,2,6,7-tetrahydroxy-4a-[[(5R,6S)-5-hydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]methyl]-1,2,12,12a-tetrahydrotetracen-5-one | InChI=1S/C29H34O9/c1-13(30)19-12-28(11-18-7-8-29(37,14(2)31)15(3)38-18)20(25(34)24(19)33)10-17-9-16-5-4-6-21(32)22(16)26(35)23(17)27(28)36/h4-6,9,12,14-15,18,20,24-25,31-35,37H,7-8,10-11H2,1-3H3/t14?,15-,18?,20-,24+,25-,28+,29+/m0/s1 | C[C@H]1[C@@](CCC(O1)C[C@@]23C=C([C@H]([C@H]([C@@H]2CC4=C(C3=O)C(=C5C(=C4)C=CC=C5O)O)O)O)C(=O)C)(C(C)O)O | [] |
169,492,582 | (1S,2R,4aR,12aR)-3-acetyl-1,2,6,7-tetrahydroxy-4a-[[(5S,6S)-5-hydroxy-6-methyloxan-2-yl]methyl]-1,2,12,12a-tetrahydrotetracen-5-one | C27H30O8 | (1S,2R,4aR,12aR)-3-acetyl-1,2,6,7-tetrahydroxy-4a-[[(5S,6S)-5-hydroxy-6-methyloxan-2-yl]methyl]-1,2,12,12a-tetrahydrotetracen-5-one | InChI=1S/C27H30O8/c1-12(28)17-11-27(10-16-6-7-19(29)13(2)35-16)18(24(32)23(17)31)9-15-8-14-4-3-5-20(30)21(14)25(33)22(15)26(27)34/h3-5,8,11,13,16,18-19,23-24,29-33H,6-7,9-10H2,1-2H3/t13-,16?,18-,19-,23+,24-,27+/m0/s1 | C[C@H]1[C@H](CCC(O1)C[C@@]23C=C([C@H]([C@H]([C@@H]2CC4=C(C3=O)C(=C5C(=C4)C=CC=C5O)O)O)O)C(=O)C)O | [] |
169,492,583 | Scytocyclamide A | C61H98N12O14 | 3-[(6S,16S,19R,22S,25R,28R,31S,34S,36R)-28-benzyl-19,22-bis[(2S)-butan-2-yl]-3-ethylidene-36-hydroxy-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/C61H98N12O14/c1-11-15-17-22-39-30-49(77)65-42(23-24-48(62)76)54(80)66-41(14-4)61(87)73-33-40(75)31-47(73)58(84)67-43(25-26-74)55(81)69-46(29-38-20-18-16-19-21-38)56(82)68-45(28-35(7)8)57(83)71-52(37(10)13-3)60(86)72-51(36(9)12-2)59(85)70-44(27-34(5)6)53(79)63-32-50(78)64-39/h14,16,18-21,34-37,39-40,42-47,51-52... | CCCCCC1CC(=O)N[C@H](C(=O)NC(=CC)C(=O)N2C[C@@H](C[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)O)CCC(=O)N | ['Scytocyclamide A'] |
169,492,584 | cyclo[Ala-D-Leu(3-OH)-Gln-N(Me)Ile-D-Asn(3-OH)-D-Thr-Pro-D-Leu-Thr-bAla(3-pentyl)-Val-D-Leu(3-OH)] | C63H110N14O19 | 3-[(3R,6R,9S,12S,15R,18S,21R,24S,31S,34R,37S)-6-(2-amino-1-hydroxy-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-... | InChI=1S/C63H110N14O19/c1-16-18-19-21-36-27-41(81)70-42(29(5)6)56(89)74-45(49(82)30(7)8)58(91)66-33(12)53(86)73-46(50(83)31(9)10)59(92)68-37(23-24-40(64)80)62(95)76(15)48(32(11)17-2)61(94)75-47(51(84)52(65)85)60(93)72-44(35(14)79)63(96)77-25-20-22-39(77)55(88)69-38(26-28(3)4)54(87)71-43(34(13)78)57(90)67-36/h28-39,42-5... | 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)C(C(=O)N)O)[C@@H](C)CC)C)CCC(=O)N)C(C(C)C)O)C)C(C(C)C)O)C(C)C | [] |
169,492,585 | cyclo[Ala-D-Leu-Gln-N(Me)Ile-D-Asn(3-OH)-D-Thr-Pro-D-Leu-Thr-bAla(3-pentyl)-Val-D-Leu(3-OH)] | C63H110N14O18 | 3-[(3R,6R,9S,12S,15R,18S,21R,24S,31S,34R,37S)-6-(2-amino-1-hydroxy-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-... | InChI=1S/C63H110N14O18/c1-16-18-19-21-37-28-43(81)71-44(31(7)8)57(89)74-47(50(82)32(9)10)59(91)66-34(12)53(85)69-39(26-29(3)4)54(86)68-38(23-24-42(64)80)62(94)76(15)49(33(11)17-2)61(93)75-48(51(83)52(65)84)60(92)73-46(36(14)79)63(95)77-25-20-22-41(77)56(88)70-40(27-30(5)6)55(87)72-45(35(13)78)58(90)67-37/h29-41,44-51,7... | 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)C(C(=O)N)O)[C@@H](C)CC)C)CCC(=O)N)CC(C)C)C)C(C(C)C)O)C(C)C | [] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.