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 |
|---|---|---|---|---|---|---|
169,492,586 | Homopiloquinone | C22H24O5 | 1,8-dihydroxy-7-methyl-6-(4-methylhexanoyl)-4a,10a-dihydrophenanthrene-9,10-dione | InChI=1S/C22H24O5/c1-4-11(2)8-9-16(23)14-10-15-13-6-5-7-17(24)18(13)21(26)22(27)19(15)20(25)12(14)3/h5-7,10-11,13,18,24-25H,4,8-9H2,1-3H3 | CCC(C)CCC(=O)C1=C(C(=C2C(=C1)C3C=CC=C(C3C(=O)C2=O)O)O)C | ['Homopiloquinone'] |
169,492,587 | Spiromarmycin | C19H24O6 | (9S)-5,9-dihydroxy-8,8-dimethyl-4-pentyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione | InChI=1S/C19H24O6/c1-4-5-6-7-12-15-10(9-14(21)24-12)11-8-13(20)19(2,3)25-18(11)17(23)16(15)22/h9,12-13,20,22H,4-8H2,1-3H3/t12?,13-/m0/s1 | CCCCCC1C2=C(C(=O)C3=C(C2=CC(=O)O1)C[C@@H](C(O3)(C)C)O)O | ['Spiromarmycin'] |
169,492,588 | Montamide A | C29H40N2O6 | (3E,5R,7R,8S,10S,11S,13R,15S,16R,25S)-11-ethyl-2,7,11-trihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.08,15.09,13]octacosa-1,3,18-triene-20,27,28-trione | InChI=1S/C29H40N2O6/c1-3-29(37)14-17-12-19-18-6-4-8-23(34)30-11-5-7-20-27(35)26(28(36)31-20)21(32)10-9-16(18)13-22(33)25(19)24(17)15(29)2/h4,8-10,15-20,22,24-25,32-33,37H,3,5-7,11-14H2,1-2H3,(H,30,34)(H,31,36)/b8-4?,10-9+,26-21?/t15-,16-,17+,18+,19-,20-,22+,24?,25+,29-/m0/s1 | CC[C@@]1(C[C@H]2C[C@H]3[C@@H]4CC=CC(=O)NCCC[C@H]5C(=O)C(=C(/C=C/[C@H]4C[C@H]([C@@H]3C2[C@@H]1C)O)O)C(=O)N5)O | ['Montamide A'] |
169,492,589 | Reutericyclin B | C20H33NO4 | (2R)-4-acetyl-1-decanoyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one | InChI=1S/C20H33NO4/c1-5-6-7-8-9-10-11-12-17(23)21-16(13-14(2)3)19(24)18(15(4)22)20(21)25/h14,16,24H,5-13H2,1-4H3/t16-/m1/s1 | CCCCCCCCCC(=O)N1[C@@H](C(=C(C1=O)C(=O)C)O)CC(C)C | ['Reutericyclin B'] |
169,492,590 | Reutericyclin C | C22H35NO4 | (2R)-4-acetyl-1-[(E)-dodec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one | InChI=1S/C22H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(25)23-18(15-16(2)3)21(26)20(17(4)24)22(23)27/h13-14,16,18,26H,5-12,15H2,1-4H3/b14-13+/t18-/m1/s1 | CCCCCCCCC/C=C/C(=O)N1[C@@H](C(=C(C1=O)C(=O)C)O)CC(C)C | ['Reutericyclin C'] |
169,492,591 | Dudomycin A | C30H56N2O8 | 6-[(3-hydroxy-6-methylheptanoyl)amino]-2-[[3-(3-hydroxy-6-methylheptanoyl)oxy-6-methylheptanoyl]amino]hexanoic acid | InChI=1S/C30H56N2O8/c1-20(2)10-13-23(33)17-27(35)31-16-8-7-9-26(30(38)39)32-28(36)19-25(15-12-22(5)6)40-29(37)18-24(34)14-11-21(3)4/h20-26,33-34H,7-19H2,1-6H3,(H,31,35)(H,32,36)(H,38,39) | CC(C)CCC(CC(=O)NCCCCC(C(=O)O)NC(=O)CC(CCC(C)C)OC(=O)CC(CCC(C)C)O)O | ['Dudomycin A'] |
169,492,592 | Dudomycin D | C33H62N2O8 | 6-[(3-hydroxy-6-methyloctanoyl)amino]-2-[[3-(3-hydroxy-6-methyloctanoyl)oxy-6-methyloctanoyl]amino]hexanoic acid | InChI=1S/C33H62N2O8/c1-7-23(4)13-16-26(36)20-30(38)34-19-11-10-12-29(33(41)42)35-31(39)22-28(18-15-25(6)9-3)43-32(40)21-27(37)17-14-24(5)8-2/h23-29,36-37H,7-22H2,1-6H3,(H,34,38)(H,35,39)(H,41,42) | CCC(C)CCC(CC(=O)NCCCCC(C(=O)O)NC(=O)CC(CCC(C)CC)OC(=O)CC(CCC(C)CC)O)O | ['Dudomycin D'] |
169,492,593 | 6-(2-Hydroxyethyl)-2-(hydroxymethyl)-5-(methoxymethyl)-2,7-dimethyl-1,3-dihydroinden-4-ol | C16H24O4 | (2S)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-5-(methoxymethyl)-2,7-dimethyl-1,3-dihydroinden-4-ol | InChI=1S/C16H24O4/c1-10-11(4-5-17)14(8-20-3)15(19)13-7-16(2,9-18)6-12(10)13/h17-19H,4-9H2,1-3H3/t16-/m0/s1 | CC1=C2C[C@](CC2=C(C(=C1CCO)COC)O)(C)CO | ['Rhizophin A', '6-(2-hydroxyethyl)-2-(hydroxymethyl)-5-(methoxymethyl)-2,7-dimethyl-1,3-dihydroinden-4-ol'] |
169,492,594 | Pentagumycin | C28H21NO6 | N-[[8-hydroxy-6-(4-hydroxyphenyl)-1-methoxy-7,12-dioxobenzo[a]anthracen-3-yl]methyl]acetamide | InChI=1S/C28H21NO6/c1-14(30)29-13-15-10-17-12-20(16-6-8-18(31)9-7-16)25-26(23(17)22(11-15)35-2)27(33)19-4-3-5-21(32)24(19)28(25)34/h3-12,31-32H,13H2,1-2H3,(H,29,30) | CC(=O)NCC1=CC2=CC(=C3C(=C2C(=C1)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)C5=CC=C(C=C5)O | ['Pentagumycin'] |
169,492,595 | 6-[[2-(2,4-Dihydroxy-6-methylbenzoyl)-3-hydroxyphenyl]methyl]-3-[1-[6-[[2-(2,4-dihydroxy-6-methylbenzoyl)-3-hydroxyphenyl]methyl]-4-hydroxy-2-oxopyran-3-yl]butyl]-4-hydroxypyran-2-one | C44H38O14 | 6-[[2-(2,4-dihydroxy-6-methylbenzoyl)-3-hydroxyphenyl]methyl]-3-[1-[6-[[2-(2,4-dihydroxy-6-methylbenzoyl)-3-hydroxyphenyl]methyl]-4-hydroxy-2-oxopyran-3-yl]butyl]-4-hydroxypyran-2-one | InChI=1S/C44H38O14/c1-4-7-28(39-33(51)18-26(57-43(39)55)14-22-8-5-10-29(47)37(22)41(53)35-20(2)12-24(45)16-31(35)49)40-34(52)19-27(58-44(40)56)15-23-9-6-11-30(48)38(23)42(54)36-21(3)13-25(46)17-32(36)50/h5-6,8-13,16-19,28,45-52H,4,7,14-15H2,1-3H3 | CCCC(C1=C(C=C(OC1=O)CC2=C(C(=CC=C2)O)C(=O)C3=C(C=C(C=C3C)O)O)O)C4=C(C=C(OC4=O)CC5=C(C(=CC=C5)O)C(=O)C6=C(C=C(C=C6C)O)O)O | [] |
169,492,596 | 44-Amino-16,22-dibenzyl-31-[carboxy(hydroxy)methyl]-37,50-bis(hydroxymethyl)-4,25,41,47,70,71-hexamethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,27,30,33,36,39,46,49,52,55,58,60,66-octadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptacontane-65-carboxylic acid | C77H109N19O25S3 | 44-amino-16,22-dibenzyl-31-[carboxy(hydroxy)methyl]-37,50-bis(hydroxymethyl)-4,25,41,47,70,71-hexamethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,27,30,33,36,39,46,49,52,55,58,60,66-octadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptacontane-65-carboxylic acid | InChI=1S/C77H109N19O25S3/c1-35-24-53(99)45(25-41-16-9-7-10-17-41)86-74(116)57-39(5)123-33-50-69(111)88-47(66(108)83-36(2)62(104)81-29-55(101)96-23-15-21-52(96)71(113)87-46(65(107)92-57)26-42-18-11-8-12-19-42)27-79-22-14-13-20-44(76(118)119)85-73(115)56-38(4)122-32-43(78)64(106)82-37(3)63(105)89-49(31-98)68(110)94-58(75... | CC1CC(=O)C(NC(=O)C2C(SCC3C(=O)NC(CNCCCCC(NC(=O)C4C(SCC(C(=O)NC(C(=O)NC(C(=O)NC(C(SCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4)CO)C(C(=O)O)O)NC1=O)C)C(=O)N3)CO)C)N)C)C(=O)O)C(=O)NC(C(=O)NCC(=O)N5CCCC5C(=O)NC(C(=O)N2)CC6=CC=CC=C6)C)C)CC7=CC=CC=C7 | [] |
169,492,597 | 8alpha-Hydroxy-6-protoilludene | C15H24O | (4S,4aR,7aS,7bR)-3,6,6,7b-tetramethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol | InChI=1S/C15H24O/c1-9-11-5-6-15(11,4)12-8-14(2,3)7-10(12)13(9)16/h10,12-13,16H,5-8H2,1-4H3/t10-,12+,13-,15+/m1/s1 | CC1=C2CC[C@@]2([C@H]3CC(C[C@H]3[C@@H]1O)(C)C)C | ['8alpha-hydroxy-6-protoilludene'] |
169,492,598 | Homopyrone B | C17H16O3 | 4-methoxy-3-methyl-6-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyran-2-one | InChI=1S/C17H16O3/c1-13-16(19-2)12-15(20-17(13)18)11-7-6-10-14-8-4-3-5-9-14/h3-12H,1-2H3/b10-6+,11-7+ | CC1=C(C=C(OC1=O)/C=C/C=C/C2=CC=CC=C2)OC | ['Homopyrone B'] |
169,492,599 | 21R-citrinadin A | C35H52N4O6 | [(3R,3'aR,6'S,8'R,9'aR,10'aS)-7-[(2R)-3,3-dimethyloxirane-2-carbonyl]-10'a-hydroxy-1',1',6'-trimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-3,4,6,7,8,9,9a,10-octahydrocyclopenta[b]quinolizine]-8'-yl] (2R)-2-(dimethylamino)-3-methylbutanoate | InChI=1S/C35H52N4O6/c1-19(2)26(38(9)10)29(41)44-22-14-20(3)39-18-33(36-8)17-34(32(6,7)35(33,43)16-21(39)15-22)24-13-11-12-23(25(24)37-30(34)42)27(40)28-31(4,5)45-28/h11-13,19-22,26,28,36,43H,14-18H2,1-10H3,(H,37,42)/t20-,21+,22+,26+,28-,33+,34-,35-/m0/s1 | C[C@H]1C[C@H](C[C@H]2N1C[C@@]3(C[C@@]4(C5=CC=CC(=C5NC4=O)C(=O)[C@H]6C(O6)(C)C)C([C@]3(C2)O)(C)C)NC)OC(=O)[C@@H](C(C)C)N(C)C | [] |
169,492,600 | Chitinimide B | C48H71N13O14S2 | (2S)-2-[[(Z)-1-[[(2S)-1-[[(Z)-1-[[(2S)-1-[[(Z)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[(2S)-4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-hydroxy... | InChI=1S/C48H71N13O14S2/c1-6-27(37(64)54-30(16-12-19-51-47(49)50)44(70)61-20-13-17-36(61)43-58-35(25-77-43)42(69)55-31(18-21-76-5)46(73)75-4)52-40(67)33(23-62)56-38(65)28(7-2)53-41(68)34(24-63)57-39(66)29(8-3)59-48(74)60-32(45(71)72)22-26-14-10-9-11-15-26/h6-11,14-15,30-36,43,58,62-63H,12-13,16-25H2,1-5H3,(H,52,67)(H,5... | C/C=C(/C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1[C@H]2NC(CS2)C(=O)N[C@@H](CCSC)C(=O)OC)\NC(=O)[C@H](CO)NC(=O)/C(=C/C)/NC(=O)[C@H](CO)NC(=O)/C(=C/C)/NC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O | ['Chitinimide B'] |
169,492,601 | 5,8-Dihydroxy-2-propyl-2,3-dihydrochromen-4-one | C12H14O4 | (2S)-5,8-dihydroxy-2-propyl-2,3-dihydrochromen-4-one | InChI=1S/C12H14O4/c1-2-3-7-6-10(15)11-8(13)4-5-9(14)12(11)16-7/h4-5,7,13-14H,2-3,6H2,1H3/t7-/m0/s1 | CCC[C@H]1CC(=O)C2=C(C=CC(=C2O1)O)O | ['Phomochromanone B', '5,8-dihydroxy-2-propyl-2,3-dihydrochromen-4-one'] |
169,492,602 | Chitinimide A | C41H57N11O11S2 | (2S)-2-[[1-[[(2S)-1-[[1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]carbamoylamino]-3-phenylpropanoic acid | InChI=1S/C41H57N11O11S2/c1-5-24(45-34(56)29(21-53)48-33(55)25(6-2)50-41(62)51-28(38(59)60)20-23-12-8-7-9-13-23)32(54)46-26(14-10-17-44-40(42)43)37(58)52-18-11-15-31(52)36-49-30(22-65-36)35(57)47-27(16-19-64-4)39(61)63-3/h5-9,12-13,22,26-29,31,53H,10-11,14-21H2,1-4H3,(H,45,56)(H,46,54)(H,47,57)(H,48,55)(H,59,60)(H4,42,4... | CC=C(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C2=NC(=CS2)C(=O)N[C@@H](CCSC)C(=O)OC)NC(=O)[C@H](CO)NC(=O)C(=CC)NC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O | ['Chitinimide A'] |
169,492,603 | Chitinimide C | C53H77N13O14S2 | (2S)-2-[[1-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[4-[[(2S)-1-[(1S)-1-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-carboxyethoxy]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl... | InChI=1S/C53H77N13O14S2/c1-6-29(4)42(54)49(75)65-22-13-18-38(65)40(26-41(68)69)80-51(78)34(20-24-81-5)60-46(73)37-28-82-47(62-37)39-19-14-23-66(39)48(74)33(17-12-21-57-52(55)56)59-43(70)31(7-2)58-45(72)36(27-67)61-44(71)32(8-3)63-53(79)64-35(50(76)77)25-30-15-10-9-11-16-30/h7-11,15-16,28-29,33-36,38-40,42,67H,6,12-14,1... | CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1[C@H](CC(=O)O)OC(=O)[C@H](CCSC)NC(=O)C2=CSC(=N2)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)C(=CC)NC(=O)[C@H](CO)NC(=O)C(=CC)NC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)N | ['Chitinimide C'] |
169,492,604 | Chitinimide D | C55H79N13O16S2 | (2S)-2-[[1-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[4-[[(2S)-1-[(1S)-1-[(2S,3R)-3-acetyloxy-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-carboxyethoxy]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-hydroxy-1... | InChI=1S/C55H79N13O16S2/c1-7-29(4)43(56)51(78)68-23-19-40(83-30(5)70)44(68)41(26-42(71)72)84-53(81)35(20-24-85-6)62-48(76)38-28-86-49(64-38)39-18-14-22-67(39)50(77)34(17-13-21-59-54(57)58)61-45(73)32(8-2)60-47(75)37(27-69)63-46(74)33(9-3)65-55(82)66-36(52(79)80)25-31-15-11-10-12-16-31/h8-12,15-16,28-29,34-37,39-41,43-4... | CC[C@H](C)[C@@H](C(=O)N1CC[C@H]([C@H]1[C@H](CC(=O)O)OC(=O)[C@H](CCSC)NC(=O)C2=CSC(=N2)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)C(=CC)NC(=O)[C@H](CO)NC(=O)C(=CC)NC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)OC(=O)C)N | ['Chitinimide D'] |
169,492,605 | Chitinimide E | C40H59N11O11S2 | (2S)-2-[[(2S)-2-[(2S)-1-[(2S)-2-[2-[[(2S)-2-[2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]but-2-enoylamino]-3-hydroxypropanoyl]amino]but-2-enoylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazolidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid | InChI=1S/C40H59N11O11S2/c1-4-23(44-33(55)28(20-52)47-32(54)24(5-2)49-40(62)50-27(38(60)61)19-22-11-7-6-8-12-22)31(53)45-25(13-9-16-43-39(41)42)36(57)51-17-10-14-30(51)35-48-29(21-64-35)34(56)46-26(37(58)59)15-18-63-3/h4-8,11-12,25-30,35,48,52H,9-10,13-21H2,1-3H3,(H,44,55)(H,45,53)(H,46,56)(H,47,54)(H,58,59)(H,60,61)(H4... | CC=C(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1[C@H]2NC(CS2)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CO)NC(=O)C(=CC)NC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O | ['Chitinimide E'] |
169,492,606 | Chitinimide F | C47H69N13O14S2 | (2S)-2-[[(2S)-2-[(2S)-1-[(2S)-2-[[(Z)-2-[[(2S)-2-[[(Z)-2-[[(2S)-2-[[(Z)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]but-2-enoyl]amino]-3-hydroxypropanoyl]amino]but-2-enoyl]amino]-3-hydroxypropanoyl]amino]but-2-enoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazolidine-4-carbonyl]amino]-4-me... | InChI=1S/C47H69N13O14S2/c1-5-26(36(63)53-29(15-11-18-50-46(48)49)43(69)60-19-12-16-35(60)42-57-34(24-76-42)41(68)54-30(44(70)71)17-20-75-4)51-39(66)32(22-61)55-37(64)27(6-2)52-40(67)33(23-62)56-38(65)28(7-3)58-47(74)59-31(45(72)73)21-25-13-9-8-10-14-25/h5-10,13-14,29-35,42,57,61-62H,11-12,15-24H2,1-4H3,(H,51,66)(H,52,6... | C/C=C(/C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1[C@H]2NC(CS2)C(=O)N[C@@H](CCSC)C(=O)O)\NC(=O)[C@H](CO)NC(=O)/C(=C/C)/NC(=O)[C@H](CO)NC(=O)/C(=C/C)/NC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O | ['Chitinimide F'] |
169,492,607 | Chitinimide G | C60H91N15O17S2 | (2S)-2-[[(Z)-1-[[(2S)-1-[[(Z)-1-[[(2S)-1-[[(Z)-1-[[(2S)-1-[(2S)-2-[(2S)-4-[[(2S)-1-[(1S)-1-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-carboxyethoxy]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxobut-2-en-2-yl... | InChI=1S/C60H91N15O17S2/c1-7-32(5)47(61)56(87)74-24-15-20-43(74)45(28-46(78)79)92-58(90)38(22-26-93-6)68-53(85)42-31-94-54(71-42)44-21-16-25-75(44)55(86)37(19-14-23-64-59(62)63)67-48(80)34(8-2)65-51(83)40(29-76)69-49(81)35(9-3)66-52(84)41(30-77)70-50(82)36(10-4)72-60(91)73-39(57(88)89)27-33-17-12-11-13-18-33/h8-13,17-1... | CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1[C@H](CC(=O)O)OC(=O)[C@H](CCSC)NC(=O)C2CS[C@H](N2)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)/C(=C/C)/NC(=O)[C@H](CO)NC(=O)/C(=C/C)/NC(=O)[C@H](CO)NC(=O)/C(=C/C)/NC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)N | ['Chitinimide G'] |
169,492,608 | Chitinimide H | C62H93N15O19S2 | (2S)-2-[[(Z)-1-[[(2S)-1-[[(Z)-1-[[(2S)-1-[[(Z)-1-[[(2S)-1-[(2S)-2-[(2S)-4-[[(2S)-1-[(1S)-1-[(2S,5R)-5-acetyloxy-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-2-carboxyethoxy]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazolidin-2-yl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-o... | InChI=1S/C62H93N15O19S2/c1-8-32(5)49(63)58(90)77-44(21-22-47(77)95-33(6)80)46(28-48(81)82)96-60(93)39(23-26-97-7)70-55(88)43-31-98-56(73-43)45-20-16-25-76(45)57(89)38(19-15-24-66-61(64)65)69-50(83)35(9-2)67-53(86)41(29-78)71-51(84)36(10-3)68-54(87)42(30-79)72-52(85)37(11-4)74-62(94)75-40(59(91)92)27-34-17-13-12-14-18-3... | CC[C@H](C)[C@@H](C(=O)N1[C@@H](CC[C@H]1OC(=O)C)[C@H](CC(=O)O)OC(=O)[C@H](CCSC)NC(=O)C2CS[C@H](N2)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)/C(=C/C)/NC(=O)[C@H](CO)NC(=O)/C(=C/C)/NC(=O)[C@H](CO)NC(=O)/C(=C/C)/NC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)N | ['Chitinimide H'] |
169,492,609 | Sesbanimide R | C34H53N5O10 | 5-(diaminomethylideneamino)-2-[[(2E,4E)-13-[7-(2,6-dioxopiperidin-4-yl)-6-hydroxy-5-methoxy-3-methyl-2-methylidene-4-oxoheptoxy]-13-oxotrideca-2,4-dienoyl]amino]pentanoic acid | InChI=1S/C34H53N5O10/c1-22(23(2)31(45)32(48-3)26(40)18-24-19-28(42)39-29(43)20-24)21-49-30(44)16-12-10-8-6-4-5-7-9-11-15-27(41)38-25(33(46)47)14-13-17-37-34(35)36/h7,9,11,15,23-26,32,40H,1,4-6,8,10,12-14,16-21H2,2-3H3,(H,38,41)(H,46,47)(H4,35,36,37)(H,39,42,43)/b9-7+,15-11+ | CC(C(=C)COC(=O)CCCCCCC/C=C/C=C/C(=O)NC(CCCN=C(N)N)C(=O)O)C(=O)C(C(CC1CC(=O)NC(=O)C1)O)OC | ['Sesbanimide R'] |
169,492,610 | 6-(1-Methoxyethyl)phenazine-1-carboxylic acid | C16H14N2O3 | 6-[(1S)-1-methoxyethyl]phenazine-1-carboxylic acid | InChI=1S/C16H14N2O3/c1-9(21-2)10-5-3-7-12-14(10)17-13-8-4-6-11(16(19)20)15(13)18-12/h3-9H,1-2H3,(H,19,20)/t9-/m0/s1 | C[C@@H](C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)O)OC | ['Saphenic acid methyl ether', '6-(1-methoxyethyl)phenazine-1-carboxylic acid'] |
169,492,611 | (Z)-omega-6-undecenyltyrazolone | C21H27NO3 | 4-[(4-hydroxyphenyl)methylidene]-2-[(Z)-undec-4-enyl]-1,3-oxazol-5-one | InChI=1S/C21H27NO3/c1-2-3-4-5-6-7-8-9-10-11-20-22-19(21(24)25-20)16-17-12-14-18(23)15-13-17/h7-8,12-16,23H,2-6,9-11H2,1H3/b8-7-,19-16? | CCCCCC/C=C\CCCC1=NC(=CC2=CC=C(C=C2)O)C(=O)O1 | ['(Z)-omega-6-undecenyltyrazolone'] |
169,492,612 | (2Z,4E)-3-methyl-5-(1,5,5-trimethyl-6-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid | C15H20O3 | (2Z,4E)-3-methyl-5-[(1R)-1,5,5-trimethyl-6-oxocyclohex-2-en-1-yl]penta-2,4-dienoic acid | InChI=1S/C15H20O3/c1-11(10-12(16)17)6-9-15(4)8-5-7-14(2,3)13(15)18/h5-6,8-10H,7H2,1-4H3,(H,16,17)/b9-6+,11-10-/t15-/m1/s1 | C/C(=C/C(=O)O)/C=C/[C@]1(C=CCC(C1=O)(C)C)C | ['Botrytisic acid A', '(2Z,4E)-3-methyl-5-(1,5,5-trimethyl-6-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid'] |
169,492,613 | Rc-AIP1 | C46H48N8O8S | (9R)-3-benzyl-15-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-6,18-bis(1H-indol-3-ylmethyl)-9-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone | InChI=1S/C46H48N8O8S/c55-24-39-45(61)50-36(19-27-14-16-30(56)17-15-27)42(58)54-40(25-63)46(62)52-37(20-28-22-47-33-12-6-4-10-31(28)33)43(59)49-35(18-26-8-2-1-3-9-26)41(57)51-38(44(60)53-39)21-29-23-48-34-13-7-5-11-32(29)34/h1-17,22-23,35-40,47-48,55-56,63H,18-21,24-25H2,(H,49,59)(H,50,61)(H,51,57)(H,52,62)(H,53,60)(H,5... | C1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N[C@H](C(=O)NC(C(=O)N2)CC3=CNC4=CC=CC=C43)CS)CC5=CC=C(C=C5)O)CO)CC6=CNC7=CC=CC=C76 | ['Rc-AIP1'] |
169,492,614 | Palmerolide B | C33H48N2O10S | [(3E,8S,9R,10Z,12S,15E,17E,20R)-9-hydroxy-18-methyl-20-[(2R,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] carbamate | InChI=1S/C33H48N2O10S/c1-23(2)20-31(37)35-19-18-25(4)21-26(5)30-22-24(3)12-8-6-9-13-27(45-46(40,41)42)16-17-28(36)29(44-33(34)39)14-10-7-11-15-32(38)43-30/h6,8,11-12,15-21,26-30,36H,7,9-10,13-14,22H2,1-5H3,(H2,34,39)(H,35,37)(H,40,41,42)/b8-6+,15-11+,17-16-,19-18+,24-12+,25-21+/t26-,27+,28-,29+,30-/m1/s1 | C/C/1=C\C=C\CC[C@@H](/C=C\[C@H]([C@H](CCC/C=C/C(=O)O[C@H](C1)[C@H](C)/C=C(\C)/C=C/NC(=O)C=C(C)C)OC(=O)N)O)OS(=O)(=O)O | ['Palmerolide B'] |
169,492,615 | (5E)-2-(5-hydroxy-1-benzouran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid | C21H26O4 | (2R,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid | InChI=1S/C21H26O4/c1-14(2)6-4-7-15(3)8-5-9-18(21(23)24)20-13-16-12-17(22)10-11-19(16)25-20/h6,8,10-13,18,22H,4-5,7,9H2,1-3H3,(H,23,24)/b15-8+/t18-/m1/s1 | CC(=CCC/C(=C/CC[C@H](C1=CC2=C(O1)C=CC(=C2)O)C(=O)O)/C)C | [] |
169,492,616 | Palmerolide H | C36H52N2O10S | [(3E,8S,9R,10Z,12S,15E,17E,20R)-20-[(2R,3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-9-hydroxy-18-methyl-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] carbamate | InChI=1S/C36H52N2O10S/c1-25(2)21-28(5)24-34(40)38-20-19-27(4)22-29(6)33-23-26(3)13-9-7-10-14-30(48-49(43,44)45)17-18-31(39)32(47-36(37)42)15-11-8-12-16-35(41)46-33/h7,9,12-13,16-20,22,24,29-33,39H,1,8,10-11,14-15,21,23H2,2-6H3,(H2,37,42)(H,38,40)(H,43,44,45)/b9-7+,16-12+,18-17-,20-19+,26-13+,27-22+,28-24-/t29-,30+,31-,... | C/C/1=C\C=C\CC[C@@H](/C=C\[C@H]([C@H](CCC/C=C/C(=O)O[C@H](C1)[C@H](C)/C=C(\C)/C=C/NC(=O)/C=C(/C)\CC(=C)C)OC(=O)N)O)OS(=O)(=O)O | ['Palmerolide H'] |
169,492,617 | (1R,3R,5R,7S,9S,13R,17S,18R,19Z,21Z,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3R,4R,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R,5R)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-... | C58H84N2O19 | (1R,3R,5R,7S,9S,13R,17S,18R,33R,35S,36R,37S)-33-[(2S,3R,4R,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R,5R)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid | InChI=1S/C58H84N2O19/c1-34-16-14-12-10-8-6-4-5-7-9-11-13-15-17-46(77-57-54(72)52(60)53(71)36(3)76-57)31-49-51(56(73)74)48(69)33-58(75,79-49)32-45(67)28-43(65)26-41(63)24-40(62)25-42(64)27-44(66)30-50(70)78-55(34)35(2)18-23-39(61)29-47(68)37-19-21-38(59)22-20-37/h4-17,19-22,34-36,39-41,43-46,48-49,51-55,57,61-63,65-67,6... | C[C@@H]1C=CC=CC=CC=CC=CC=CC=C[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@@H](C[C@@H](C[C@@H](C[C@@H](CC(=O)C[C@H](CC(=O)O[C@H]1[C@H](C)CC[C@H](CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)O)O)O)C(=O)O)O[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)C)O)N)O | ['Partricin B'] |
169,492,618 | (1S,3R,5R,7R,9S,13R,17R,18S,19Z,21Z,23E,25E,27E,29E,31E,33S,35R,36R,37R)-33-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[(2R,5R)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-hept... | C59H86N2O19 | (1S,3R,5R,7R,9S,13R,17R,18S,33S,35R,36R,37R)-33-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[(2R,5R)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid | InChI=1S/C59H86N2O19/c1-35-17-15-13-11-9-7-5-6-8-10-12-14-16-18-47(78-58-55(73)53(60)54(72)37(3)77-58)32-50-52(57(74)75)49(70)34-59(76,80-50)33-46(68)29-44(66)27-42(64)25-41(63)26-43(65)28-45(67)31-51(71)79-56(35)36(2)19-24-40(62)30-48(69)38-20-22-39(61-4)23-21-38/h5-18,20-23,35-37,40-42,44-47,49-50,52-56,58,61-64,66-6... | C[C@H]1C=CC=CC=CC=CC=CC=CC=C[C@H](C[C@@H]2[C@@H]([C@@H](C[C@@](O2)(C[C@@H](C[C@@H](C[C@H](C[C@@H](CC(=O)C[C@H](CC(=O)O[C@@H]1[C@H](C)CC[C@H](CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)O)C(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)N)O | ['Partricin A'] |
169,492,619 | Felipeptin A1 | C91H128N26O23S2 | (2S)-2-[[(4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(14S,20S,23S)-20-benzyl-8-(3-carbamimidamidopropyl)-5-(hydroxymethyl)-14-(1H-indol-2-ylmethyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacosane-23-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamim... | InChI=1S/C91H128N26O23S2/c1-7-48(6)75-87(137)111-62(37-53-35-51-21-12-14-23-55(51)103-53)80(130)114-66(84(134)112-63(89(139)140)38-73(124)125)45-142-141-44-65(83(133)110-59(32-46(2)3)81(131)116-75)113-78(128)57(25-16-30-97-91(94)95)108-86(136)74(47(4)5)115-72(123)42-101-85(135)67-26-17-31-117(67)88(138)58-27-28-68(119)... | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N3)CC4=CC=CC=C4)CC5=CC6=CC=CC=C6N5)CCCNC(=N)N)CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)CC7=CC8=CC=CC=C8N7 | ['Felipeptin A1'] |
169,492,620 | Felipeptin A2 | C81H117N23O23S2 | (4R,7S,10S,13S,16R)-16-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(14S,20S,23S)-14-(3-carbamimidamidopropyl)-20-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacosane-23-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-... | InChI=1S/C81H117N23O23S2/c1-5-43(4)68-79(125)101-56(31-44-12-7-6-8-13-44)75(121)103-59(80(126)127)41-129-128-40-58(78(124)98-53(30-42(2)3)77(123)104-68)102-72(118)51(24-26-60(83)107)96-70(116)50(14-9-10-28-82)95-76(122)57(34-61(84)108)100-74(120)55(33-46-18-22-48(106)23-19-46)99-71(117)52-25-27-62(109)88-35-63(110)89-3... | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@@H]3CCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N3)CC4=CC=C(C=C4)O)CCCNC(=N)N)C(=O)O)CC5=CC=CC=C5 | ['Felipeptin A2'] |
169,492,621 | Myxochelin N1 | C19H23N3O5 | N-[(2S)-6-[(2,3-dihydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]pyridine-3-carboxamide | InChI=1S/C19H23N3O5/c23-12-14(22-18(26)13-5-4-9-20-11-13)6-1-2-10-21-19(27)15-7-3-8-16(24)17(15)25/h3-5,7-9,11,14,23-25H,1-2,6,10,12H2,(H,21,27)(H,22,26)/t14-/m0/s1 | C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](CO)NC(=O)C2=CN=CC=C2 | ['Myxochelin N1'] |
169,492,622 | Myxochelin N2 | C19H23N3O5 | N-[(5S)-5-[(2,3-dihydroxybenzoyl)amino]-6-hydroxyhexyl]pyridine-3-carboxamide | InChI=1S/C19H23N3O5/c23-12-14(22-19(27)15-7-3-8-16(24)17(15)25)6-1-2-10-21-18(26)13-5-4-9-20-11-13/h3-5,7-9,11,14,23-25H,1-2,6,10,12H2,(H,21,26)(H,22,27)/t14-/m0/s1 | C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CCCCNC(=O)C2=CN=CC=C2)CO | ['Myxochelin N2'] |
169,492,623 | 6-(2-Ormyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-[3-methyl-1-(2-methylpropoxy)butyl]benzoic acid | C25H32O7 | 6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-[(1S)-3-methyl-1-(2-methylpropoxy)butyl]benzoic acid | InChI=1S/C25H32O7/c1-14(2)9-21(31-13-15(3)4)18-7-8-20(22(25(28)29)24(18)30-6)32-23-17(12-26)10-16(5)11-19(23)27/h7-8,10-12,14-15,21,27H,9,13H2,1-6H3,(H,28,29)/t21-/m0/s1 | CC1=CC(=C(C(=C1)O)OC2=C(C(=C(C=C2)[C@H](CC(C)C)OCC(C)C)OC)C(=O)O)C=O | ['6-(2-ormyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-[3-methyl-1-(2-methylpropoxy)butyl]benzoic acid'] |
169,492,624 | (2E,4Z,6E,8E,10R,11S)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid | C31H40O8 | (2E,4Z,6E,8E,10R,11S)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid | InChI=1S/C31H40O8/c1-18(10-8-12-25(33)34)9-7-11-20(3)28(36)21(4)29(37)38-23-16-19(2)15-22-13-14-30(5)31(6,27(22)23)24(32)17-26(35)39-30/h7-15,19,21,23,26-28,35-36H,16-17H2,1-6H3,(H,33,34)/b9-7+,12-8+,18-10-,20-11+/t19-,21+,23+,26-,27-,28+,30-,31-/m1/s1 | C[C@H]1C[C@@H]([C@H]2C(=C1)C=C[C@@]3([C@@]2(C(=O)C[C@@H](O3)O)C)C)OC(=O)[C@@H](C)[C@H](/C(=C/C=C/C(=C\C=C\C(=O)O)/C)/C)O | [] |
169,492,625 | Calbistrin D | C31H42O8 | (2E,4Z,6E,8E,10R,11S)-12-[[(1S,3S,7R,8R,8aS)-7-hydroxy-8-(3-hydroxypropanoyl)-3,7,8-trimethyl-1,2,3,8a-tetrahydronaphthalen-1-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid | InChI=1S/C31H42O8/c1-19(10-8-12-26(34)35)9-7-11-21(3)28(36)22(4)29(37)39-24-18-20(2)17-23-13-15-30(5,38)31(6,27(23)24)25(33)14-16-32/h7-13,15,17,20,22,24,27-28,32,36,38H,14,16,18H2,1-6H3,(H,34,35)/b9-7+,12-8+,19-10-,21-11+/t20-,22+,24+,27-,28+,30-,31-/m1/s1 | C[C@H]1C[C@@H]([C@H]2C(=C1)C=C[C@@]([C@]2(C)C(=O)CCO)(C)O)OC(=O)[C@@H](C)[C@H](/C(=C/C=C/C(=C\C=C\C(=O)O)/C)/C)O | ['Calbistrin D'] |
169,492,626 | Andibenin A | C25H32O7 | (1S,5R,6R,8R,10S,11R,12R,16R)-5,11-dihydroxy-5,6',6',8,10-pentamethylspiro[14-oxapentacyclo[8.6.1.01,6.08,16.012,16]heptadecane-4,5'-pyran]-2',9,13-trione | InChI=1S/C25H32O7/c1-19(2)24(7-6-14(26)32-19)9-8-23-11-20(3)16(27)15-17(28)31-12-25(15,23)21(4,18(20)29)10-13(23)22(24,5)30/h6-7,13,15-16,27,30H,8-12H2,1-5H3/t13-,15+,16+,20-,21-,22+,23-,24?,25+/m0/s1 | C[C@@]12C[C@H]3[C@@](C4(CC[C@@]35[C@@]16COC(=O)[C@H]6[C@H]([C@](C5)(C2=O)C)O)C=CC(=O)OC4(C)C)(C)O | ['Andibenin A'] |
169,492,627 | Andibenin C | C25H32O6 | (1S,5R,6R,8R,10R,12S,16R)-5-hydroxy-5,6',6',8,10-pentamethylspiro[14-oxapentacyclo[8.6.1.01,6.08,16.012,16]heptadecane-4,5'-pyran]-2',9,13-trione | InChI=1S/C25H32O6/c1-19(2)24(7-6-16(26)31-19)9-8-23-12-20(3)10-14-17(27)30-13-25(14,23)21(4,18(20)28)11-15(23)22(24,5)29/h6-7,14-15,29H,8-13H2,1-5H3/t14-,15+,20-,21+,22-,23+,24?,25-/m1/s1 | C[C@]12C[C@@H]3C(=O)OC[C@]34[C@](C1=O)(C[C@@H]5[C@@]4(C2)CCC6([C@]5(C)O)C=CC(=O)OC6(C)C)C | ['Andibenin C'] |
169,492,628 | Nonocarboline A | C18H18N2O3 | 1-hexanoyl-9H-pyrido[3,4-b]indole-3-carboxylic acid | InChI=1S/C18H18N2O3/c1-2-3-4-9-15(21)17-16-12(10-14(20-17)18(22)23)11-7-5-6-8-13(11)19-16/h5-8,10,19H,2-4,9H2,1H3,(H,22,23) | CCCCCC(=O)C1=C2C(=CC(=N1)C(=O)O)C3=CC=CC=C3N2 | ['Nonocarboline A'] |
169,492,629 | Nonocarboline C | C19H20N2O4 | 1-(5-hydroxy-5-methylhexanoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid | InChI=1S/C19H20N2O4/c1-19(2,25)9-5-8-15(22)17-16-12(10-14(21-17)18(23)24)11-6-3-4-7-13(11)20-16/h3-4,6-7,10,20,25H,5,8-9H2,1-2H3,(H,23,24) | CC(C)(CCCC(=O)C1=C2C(=CC(=N1)C(=O)O)C3=CC=CC=C3N2)O | ['Nonocarboline C'] |
169,492,630 | Nonocarboline D | C19H20N2O4 | 1-[(6R)-6-hydroxyheptanoyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid | InChI=1S/C19H20N2O4/c1-11(22)6-2-5-9-16(23)18-17-13(10-15(21-18)19(24)25)12-7-3-4-8-14(12)20-17/h3-4,7-8,10-11,20,22H,2,5-6,9H2,1H3,(H,24,25)/t11-/m1/s1 | C[C@H](CCCCC(=O)C1=C2C(=CC(=N1)C(=O)O)C3=CC=CC=C3N2)O | ['Nonocarboline D'] |
169,492,631 | 1-[(5S)-6-acetyloxy-5-methylhexanoyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid | C21H22N2O5 | 1-[(5S)-6-acetyloxy-5-methylhexanoyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid | InChI=1S/C21H22N2O5/c1-12(11-28-13(2)24)6-5-9-18(25)20-19-15(10-17(23-20)21(26)27)14-7-3-4-8-16(14)22-19/h3-4,7-8,10,12,22H,5-6,9,11H2,1-2H3,(H,26,27)/t12-/m0/s1 | C[C@@H](CCCC(=O)C1=C2C(=CC(=N1)C(=O)O)C3=CC=CC=C3N2)COC(=O)C | [] |
169,492,632 | Amycolatomycin A | C41H50Cl2N8O9 | 3-[(2R,5S,8R,11R,14R,17S)-17-[(2S)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid | InChI=1S/C41H50Cl2N8O9/c1-5-20(4)34-41(60)46-27(12-13-32(53)54)36(55)49-31(18-52)39(58)50-33(19(2)3)40(59)48-29(14-21-17-44-26-9-7-6-8-23(21)26)37(56)47-30(38(57)51-34)16-25-24-11-10-22(42)15-28(24)45-35(25)43/h6-11,15,17,19-20,27,29-31,33-34,44-45,52H,5,12-14,16,18H2,1-4H3,(H,46,60)(H,47,56)(H,48,59)(H,49,55)(H,50,58)... | CC[C@H](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)N[C@@H](C(=O)N1)CC2=C(NC3=C2C=CC(=C3)Cl)Cl)CC4=CNC5=CC=CC=C54)C(C)C)CO)CCC(=O)O | ['Amycolatomycin A'] |
169,492,633 | Amycolatomycin B | C41H50Cl2N8O9 | 3-[(2R,5S,8R,11R,14R,17S)-17-[(2R)-butan-2-yl]-14-[(2,6-dichloro-1H-indol-3-yl)methyl]-5-(hydroxymethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanoic acid | InChI=1S/C41H50Cl2N8O9/c1-5-20(4)34-41(60)46-27(12-13-32(53)54)36(55)49-31(18-52)39(58)50-33(19(2)3)40(59)48-29(14-21-17-44-26-9-7-6-8-23(21)26)37(56)47-30(38(57)51-34)16-25-24-11-10-22(42)15-28(24)45-35(25)43/h6-11,15,17,19-20,27,29-31,33-34,44-45,52H,5,12-14,16,18H2,1-4H3,(H,46,60)(H,47,56)(H,48,59)(H,49,55)(H,50,58)... | CC[C@@H](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)N[C@@H](C(=O)N1)CC2=C(NC3=C2C=CC(=C3)Cl)Cl)CC4=CNC5=CC=CC=C54)C(C)C)CO)CCC(=O)O | ['Amycolatomycin B'] |
169,492,634 | [(2R,4S,16R,18R,30E)-32-oxo-4,18-disulooxy-2-[(8S)-8-sulooxynonyl]-1-oxacyclodotriacont-30-en-16-yl] hydrogen sulate | C40H76O18S4 | [(2R,4S,16R,18R)-32-oxo-4,18-disulfooxy-2-[(8S)-8-sulfooxynonyl]-1-oxacyclodotriacont-30-en-16-yl] hydrogen sulfate | InChI=1S/C40H76O18S4/c1-35(55-59(42,43)44)27-21-15-14-19-22-28-36-33-37(56-60(45,46)47)29-23-16-11-7-5-8-12-18-25-31-39(58-62(51,52)53)34-38(57-61(48,49)50)30-24-17-10-6-3-2-4-9-13-20-26-32-40(41)54-36/h26,32,35-39H,2-25,27-31,33-34H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/t35-,36+,37-,38+,39+/m0/s1 | C[C@@H](CCCCCCC[C@@H]1C[C@H](CCCCCCCCCCC[C@H](C[C@@H](CCCCCCCCCCCC=CC(=O)O1)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O | ['Dotriacolide'] |
169,492,635 | 1-(3-Acetyl-2,4,6-trihydroxy-5-pyrrolidin-2-ylphenyl)ethanone | C14H17NO5 | 1-[3-acetyl-2,4,6-trihydroxy-5-[(2S)-pyrrolidin-2-yl]phenyl]ethanone | InChI=1S/C14H17NO5/c1-6(16)9-12(18)10(7(2)17)14(20)11(13(9)19)8-4-3-5-15-8/h8,15,18-20H,3-5H2,1-2H3/t8-/m0/s1 | CC(=O)C1=C(C(=C(C(=C1O)[C@@H]2CCCN2)O)C(=O)C)O | ['6-(pyrrolidin-2-yl)DAPG', '1-(3-acetyl-2,4,6-trihydroxy-5-pyrrolidin-2-ylphenyl)ethanone'] |
169,492,636 | Colposetin A | C26H37NO7 | (2S,3S)-3-[(1S,2R,4aS,6R,8aR)-1-[[(5R)-1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-1,3,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-2-acetyloxybutanoic acid | InChI=1S/C26H37NO7/c1-12-8-9-18-17(10-12)11-13(2)20(14(3)22(25(32)33)34-16(5)28)26(18,6)23(30)19-21(29)15(4)27(7)24(19)31/h11-12,14-15,17-18,20,22,30H,8-10H2,1-7H3,(H,32,33)/t12-,14+,15-,17+,18-,20+,22+,26+/m1/s1 | C[C@@H]1CC[C@@H]2[C@@H](C1)C=C([C@H]([C@@]2(C)C(=C3C(=O)[C@H](N(C3=O)C)C)O)[C@H](C)[C@@H](C(=O)O)OC(=O)C)C | ['Colposetin A'] |
169,492,637 | Colposetin B | C25H39NO5 | (2S)-2-[(1R,2R,4aS,6R,8aR)-1-[[(5R)-1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-1,3,6,8a-tetramethyl-2,4a,5,6,7,8-hexahydronaphthalen-2-yl]butanoic acid;molecular hydrogen | InChI=1S/C25H37NO5.H2/c1-8-17(23(30)31)19-14(3)12-16-11-13(2)9-10-24(16,5)25(19,6)21(28)18-20(27)15(4)26(7)22(18)29;/h12-13,15-17,19,28H,8-11H2,1-7H3,(H,30,31);1H/t13-,15-,16+,17+,19+,24-,25+;/m1./s1 | [HH].CC[C@@H]([C@@H]1C(=C[C@@H]2C[C@@H](CC[C@]2([C@]1(C)C(=C3C(=O)[C@H](N(C3=O)C)C)O)C)C)C)C(=O)O | ['Colposetin B'] |
169,492,639 | 1-(3-Acetyl-2,4,6-trihydroxy-5-piperidin-2-ylphenyl)ethanone | C15H19NO5 | 1-[3-acetyl-2,4,6-trihydroxy-5-[(2S)-piperidin-2-yl]phenyl]ethanone | InChI=1S/C15H19NO5/c1-7(17)10-13(19)11(8(2)18)15(21)12(14(10)20)9-5-3-4-6-16-9/h9,16,19-21H,3-6H2,1-2H3/t9-/m0/s1 | CC(=O)C1=C(C(=C(C(=C1O)[C@@H]2CCCCN2)O)C(=O)C)O | ['6-(piperidin-2-yl)DAPG', '1-(3-acetyl-2,4,6-trihydroxy-5-piperidin-2-ylphenyl)ethanone'] |
169,492,640 | Colposetin C | C19H30O4 | (3S,4S,4aR,6aS,8R,10bS)-4,5,8,10b-tetramethyl-1-oxo-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromene-3-carboxylic acid;methane | InChI=1S/C18H26O4.CH4/c1-9-5-6-13-12(7-9)8-10(2)14-11(3)15(16(19)20)22-17(21)18(13,14)4;/h8-9,11-15H,5-7H2,1-4H3,(H,19,20);1H4/t9-,11+,12+,13?,14+,15+,18+;/m1./s1 | C.C[C@@H]1CCC2[C@@H](C1)C=C([C@@H]3[C@]2(C(=O)O[C@@H]([C@H]3C)C(=O)O)C)C | ['Colposetin C'] |
169,492,642 | Colpomenoic acid A | C24H35NO6 | (4E,6E,12E)-14-[(5S)-1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene]-2,14-dihydroxy-3,5,9,13-tetramethyltetradeca-4,6,12-trienoic acid | InChI=1S/C24H35NO6/c1-14(9-7-11-15(2)13-17(4)21(27)24(30)31)10-8-12-16(3)20(26)19-22(28)18(5)25(6)23(19)29/h7,11-14,17-18,21,26-27H,8-10H2,1-6H3,(H,30,31)/b11-7+,15-13+,16-12+,20-19?/t14?,17?,18-,21?/m0/s1 | C[C@H]1C(=O)C(=C(/C(=C/CCC(C)C/C=C/C(=C/C(C)C(C(=O)O)O)/C)/C)O)C(=O)N1C | ['Colpomenoic acid A'] |
169,492,643 | Colpomenoic acid B | C24H33NO6 | (4E,6E,10E,12E)-14-[(5S)-1,5-dimethyl-2,4-dioxopyrrolidin-3-ylidene]-2,14-dihydroxy-3,5,9,13-tetramethyltetradeca-4,6,10,12-tetraenoic acid | InChI=1S/C24H33NO6/c1-14(9-7-11-15(2)13-17(4)21(27)24(30)31)10-8-12-16(3)20(26)19-22(28)18(5)25(6)23(19)29/h7-8,10-14,17-18,21,26-27H,9H2,1-6H3,(H,30,31)/b10-8+,11-7+,15-13+,16-12+,20-19?/t14?,17?,18-,21?/m0/s1 | C[C@H]1C(=O)C(=C(/C(=C/C=C/C(C)C/C=C/C(=C/C(C)C(C(=O)O)O)/C)/C)O)C(=O)N1C | ['Colpomenoic acid B'] |
169,492,644 | 3-Methyl-4-(1,3,5-trihydroxy-9,10-dioxoanthracen-2-yl)butanoic acid | C19H16O7 | (3R)-3-methyl-4-(1,3,5-trihydroxy-9,10-dioxoanthracen-2-yl)butanoic acid | InChI=1S/C19H16O7/c1-8(6-14(22)23)5-10-13(21)7-11-16(18(10)25)17(24)9-3-2-4-12(20)15(9)19(11)26/h2-4,7-8,20-21,25H,5-6H2,1H3,(H,22,23)/t8-/m1/s1 | C[C@H](CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC=C3)O)O)CC(=O)O | ['Termstrin A'] |
169,492,645 | (4Z,9Z,21Z,26Z)-12,29-bis[(E)-3-hydroxy-2-methylhex-4-en-2-yl]-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.115,18.06,8.023,25]hexatriaconta-1(35),2,4,9,15,18(36),19,21,26,32-decaene-14,31-dione | C42H50N2O10 | (4Z,9Z,21Z,26Z)-12,29-bis[(E)-3-hydroxy-2-methylhex-4-en-2-yl]-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.115,18.06,8.023,25]hexatriaconta-1(35),2,4,9,15,18(36),19,21,26,32-decaene-14,31-dione | InChI=1S/C42H50N2O10/c1-7-15-33(45)41(3,4)35-21-13-19-31-29(51-31)17-9-12-24-38-44-28(26-50-38)40(48)54-36(42(5,6)34(46)16-8-2)22-14-20-32-30(52-32)18-10-11-23-37-43-27(25-49-37)39(47)53-35/h7-20,23-26,29-36,45-46H,21-22H2,1-6H3/b15-7+,16-8+,17-9-,18-10-,19-13-,20-14-,23-11?,24-12? | C/C=C/C(O)C(C1OC(=O)C2=COC(=N2)C=C/C=C\C3OC3/C=C\CC(OC(=O)C4=COC(=N4)C=C/C=C\C5OC5/C=C\C1)C(C(O)/C=C/C)(C)C)(C)C | ['Disorazole-B1'] |
169,492,646 | (Z)-2-[(7S)-7-hydroxyoctyl]pent-2-enedioic acid | C13H22O5 | (Z)-2-[(7S)-7-hydroxyoctyl]pent-2-enedioic acid | InChI=1S/C13H22O5/c1-10(14)6-4-2-3-5-7-11(13(17)18)8-9-12(15)16/h8,10,14H,2-7,9H2,1H3,(H,15,16)(H,17,18)/b11-8-/t10-/m0/s1 | C[C@@H](CCCCCC/C(=C/CC(=O)O)/C(=O)O)O | ['(Z)-2-(7-hydroxyoctyl)pent-2-enedioic acid'] |
169,492,647 | (6Z,8Z,22Z,26Z,28Z)-24,25-dihydroxy-4,20-bis[(E)-3-hydroxy-2-methylhex-4-en-2-yl]-12-methoxy-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.114,17]tetratriaconta-1(32),6,8,10,14(34),16,22,26,28,30(33)-decaene-2,18-dione | C43H56N2O11 | (6Z,8Z,22Z,26Z)-24,25-dihydroxy-4,20-bis[(E)-3-hydroxy-2-methylhex-4-en-2-yl]-12-methoxy-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.114,17]tetratriaconta-1(32),6,8,10,14(34),16,22,26,28,30(33)-decaene-2,18-dione | InChI=1S/C43H56N2O11/c1-8-18-34(48)42(3,4)36-23-14-12-10-11-13-20-29(52-7)26-39-45-31(28-54-39)41(51)56-37(43(5,6)35(49)19-9-2)24-17-22-33(47)32(46)21-15-16-25-38-44-30(27-53-38)40(50)55-36/h8-22,25,27-29,32-37,46-49H,23-24,26H2,1-7H3/b11-10-,14-12-,18-8+,19-9+,20-13?,21-15-,22-17-,25-16? | C/C=C/C(C(C)(C)C1C/C=C\C=C/C=CC(CC2=NC(=CO2)C(=O)OC(C/C=C\C(C(/C=C\C=CC3=NC(=CO3)C(=O)O1)O)O)C(C)(C)C(/C=C/C)O)OC)O | ['Disorazole-D3'] |
169,492,648 | 3-[(1E,3E)-hepta-1,3-dienyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one | C16H18O4 | (3S)-3-[(1E,3E)-hepta-1,3-dienyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one | InChI=1S/C16H18O4/c1-2-3-4-5-6-7-13-9-11-8-12(17)10-14(18)15(11)16(19)20-13/h4-8,10,13,17-18H,2-3,9H2,1H3/b5-4+,7-6+/t13-/m1/s1 | CCC/C=C/C=C/[C@@H]1CC2=C(C(=CC(=C2)O)O)C(=O)O1 | ["3-[(1'E,3'E)-1',3'-heptadienyl]-6,8-dihydroxy-1',3'-dienylisocoumarin", '3-[(1E,3E)-hepta-1,3-dienyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one'] |
169,492,649 | (2E,10E,14E)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,16-triol | C20H34O3 | (2E,6S,10E,14E)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,16-triol | InChI=1S/C20H34O3/c1-16(7-5-9-18(3)15-22)8-6-10-19(4)20(23)12-11-17(2)13-14-21/h8-9,13,20-23H,4-7,10-12,14-15H2,1-3H3/b16-8+,17-13+,18-9+/t20-/m0/s1 | C/C(=C\CCC(=C)[C@H](CC/C(=C/CO)/C)O)/CC/C=C(\C)/CO | [] |
169,492,650 | (15S,31S)-3,7,15,19,23,31-hexamethyl-1,17-diazacyclodotriaconta-3,5,7,9,11,13,19,21,23,25,27,29-dodecaene-2,18-dione | C36H46N2O2 | (15S,31S)-3,7,15,19,23,31-hexamethyl-1,17-diazacyclodotriaconta-3,5,7,9,11,13,19,21,23,25,27,29-dodecaene-2,18-dione | InChI=1S/C36H46N2O2/c1-29-19-13-9-7-11-15-21-31(3)28-38-36(40)34(6)26-18-24-30(2)20-14-10-8-12-16-22-32(4)27-37-35(39)33(5)25-17-23-29/h7-26,31-32H,27-28H2,1-6H3,(H,37,39)(H,38,40)/t31-,32-/m0/s1 | C[C@@H]1CNC(=O)C(=CC=CC(=CC=CC=CC=C[C@@H](CNC(=O)C(=CC=CC(=CC=CC=CC=C1)C)C)C)C)C | ['Kenalactam E'] |
169,492,651 | 2-[(1R)-3-[(2,4-dihydroxyphenyl)methyl]-1-(4-hydroxyphenyl)-4-[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-2-(4-hydroxyphenyl)-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione | C50H38O11 | 2-[(1R)-3-[(2,4-dihydroxyphenyl)methyl]-1-(4-hydroxyphenyl)-4-[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-2-(4-hydroxyphenyl)-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione | InChI=1S/C50H38O11/c51-34-12-1-28(2-13-34)23-40-41(24-29-3-14-35(52)15-4-29)46(59)49(45(40)58,32-8-19-37(54)20-9-32)50(33-10-21-38(55)22-11-33)47(60)42(25-30-5-16-36(53)17-6-30)43(48(50)61)26-31-7-18-39(56)27-44(31)57/h1-22,27,51-57H,23-26H2/t50-/m1/s1 | C1=CC(=CC=C1CC2=C(C(=O)[C@](C2=O)(C3=CC=C(C=C3)O)C4(C(=O)C(=C(C4=O)CC5=CC=C(C=C5)O)CC6=CC=C(C=C6)O)C7=CC=C(C=C7)O)CC8=C(C=C(C=C8)O)O)O | [] |
169,492,652 | 3-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-7-[(1E,3E)-penta-1,3-dienyl]-3H-chromen-4-one | C22H28O4 | (3S)-3-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-7-[(1E,3E)-penta-1,3-dienyl]-3H-chromen-4-one | InChI=1S/C22H28O4/c1-6-7-8-9-16-15(11-10-14(2)3)12-17-19(24)21(25)22(4,5)26-20(17)18(16)13-23/h6-10,12,21,23,25H,11,13H2,1-5H3/b7-6+,9-8+/t21-/m1/s1 | C/C=C/C=C/C1=C(C2=C(C=C1CC=C(C)C)C(=O)[C@H](C(O2)(C)C)O)CO | ['Aintennol C'] |
169,492,653 | (1S,2S,3S,11R,14S)-14-acetyl-3-[(1S,2S,3S,11R,14S)-14-acetyl-2-hydroxy-18-methyl-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-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione | C32H28N6O8S4 | (1S,2S,11R,14S)-14-acetyl-3-[(1S,2S,3S,11R,14S)-14-acetyl-2-hydroxy-18-methyl-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-18-methyl-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/C32H28N6O8S4/c1-13(39)29-25(45)37-21-27(15-9-5-7-11-17(15)33-21,19(41)31(37,49-47-29)23(43)35(29)3)28-16-10-6-8-12-18(16)34-22(28)38-26(46)30(14(2)40)36(4)24(44)32(38,20(28)42)50-48-30/h5-12,19-22,33-34,41-42H,1-4H3/t19-,20-,21+,22+,27+,28?,29-,30-,31-,32-/m0/s1 | CC(=O)[C@]12C(=O)N3[C@@H]4[C@]([C@@H]([C@@]3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)C67[C@@H]([C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)C(=O)C)C)O | [] |
169,492,654 | methyl (4S)-4,9-dimethyldecanoate | C13H26O2 | methyl (4S)-4,9-dimethyldecanoate | InChI=1S/C13H26O2/c1-11(2)7-5-6-8-12(3)9-10-13(14)15-4/h11-12H,5-10H2,1-4H3/t12-/m0/s1 | C[C@@H](CCCCC(C)C)CCC(=O)OC | [] |
169,492,655 | (3Z)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methyluro[3,2-c]pyran-4-one | C24H20O8 | (2S,3Z)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one | InChI=1S/C24H20O8/c1-24(30-2)16(9-14-5-8-18(26)20(28)11-14)22-21(32-24)12-15(31-23(22)29)6-3-13-4-7-17(25)19(27)10-13/h3-12,25-28H,1-2H3/b6-3+,16-9-/t24-/m0/s1 | C[C@]1(/C(=C\C2=CC(=C(C=C2)O)O)/C3=C(O1)C=C(OC3=O)/C=C/C4=CC(=C(C=C4)O)O)OC | [] |
169,492,656 | N-methyl-N-(5-oxo-6,6a-dihydro-4H-dithiolo[4,3-b]pyrrol-6-yl)acetamide | C8H10N2O2S2 | N-methyl-N-(5-oxo-6,6a-dihydro-4H-dithiolo[4,3-b]pyrrol-6-yl)acetamide | InChI=1S/C8H10N2O2S2/c1-4(11)10(2)6-7-5(3-13-14-7)9-8(6)12/h3,6-7H,1-2H3,(H,9,12) | CC(=O)N(C)C1C2C(=CSS2)NC1=O | [] |
169,492,657 | 6,8-Dihydroxy-3-methoxy-3,7-dimethylisochromene-1,4-dione | C12H12O6 | (3S)-6,8-dihydroxy-3-methoxy-3,7-dimethylisochromene-1,4-dione | InChI=1S/C12H12O6/c1-5-7(13)4-6-8(9(5)14)11(16)18-12(2,17-3)10(6)15/h4,13-14H,1-3H3/t12-/m0/s1 | CC1=C(C=C2C(=C1O)C(=O)O[C@](C2=O)(C)OC)O | ['6,8-dihydroxy-3-methoxy-3,7-dimethylisochromene-1,4-dione'] |
169,492,658 | (3Z)-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulanylpiperazine-2,5-dione | C17H20N2O3S | (3Z,6S)-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione | InChI=1S/C17H20N2O3S/c1-11(2)8-9-22-13-6-4-12(5-7-13)10-14-15(20)19-17(23-3)16(21)18-14/h4-8,10,17H,9H2,1-3H3,(H,18,21)(H,19,20)/b14-10-/t17-/m0/s1 | CC(=CCOC1=CC=C(C=C1)/C=C\2/C(=O)N[C@H](C(=O)N2)SC)C | ['(3Z)-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulanylpiperazine-2,5-dione'] |
169,492,659 | 6,8-dihydroxy-3-methoxy-3,5,7-trimethyl-4H-isochromen-1-one | C13H16O5 | (3S)-6,8-dihydroxy-3-methoxy-3,5,7-trimethyl-4H-isochromen-1-one | InChI=1S/C13H16O5/c1-6-8-5-13(3,17-4)18-12(16)9(8)11(15)7(2)10(6)14/h14-15H,5H2,1-4H3/t13-/m0/s1 | CC1=C2C[C@@](OC(=O)C2=C(C(=C1O)C)O)(C)OC | ['Stoloniferol A', '6,8-dihydroxy-3-methoxy-3,5,7-trimethyl-4H-isochromen-1-one'] |
169,492,660 | 4-hydroxy-3-[(2E,6E,10E)-16-methoxy-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10-trienyl]benzoic acid | C28H40O5 | 4-hydroxy-3-[(2E,6E,10E,15S)-16-methoxy-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10-trienyl]benzoic acid | InChI=1S/C28H40O5/c1-20(9-6-10-21(2)13-8-14-23(4)28(32)33-5)11-7-12-22(3)15-16-24-19-25(27(30)31)17-18-26(24)29/h10-11,15,17-19,23,29H,6-9,12-14,16H2,1-5H3,(H,30,31)/b20-11+,21-10+,22-15+/t23-/m0/s1 | C[C@@H](CCC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)C(=O)OC | [] |
169,492,661 | 3-[(9E)-15-carboxy-11-hydroxy-3,7,11-trimethylhexadeca-2,6,9,14-tetraenyl]-4-hydroxybenzoic acid | C27H36O6 | 3-[(9E,11S)-15-carboxy-11-hydroxy-3,7,11-trimethylhexadeca-2,6,9,14-tetraenyl]-4-hydroxybenzoic acid | InChI=1S/C27H36O6/c1-19(10-6-16-27(4,33)17-7-11-21(3)25(29)30)8-5-9-20(2)12-13-22-18-23(26(31)32)14-15-24(22)28/h6,8,11-12,14-16,18,28,33H,5,7,9-10,13,17H2,1-4H3,(H,29,30)(H,31,32)/b16-6+,19-8?,20-12?,21-11?/t27-/m1/s1 | CC(=CCC1=C(C=CC(=C1)C(=O)O)O)CCC=C(C)C/C=C/[C@](C)(CCC=C(C)C(=O)O)O | ['Asiaticusinol A'] |
169,492,662 | 3-(15-Carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl)-4-hydroxybenzoic acid | C27H36O6 | 3-[(7S)-15-carboxy-7-hydroxy-3,7,11-trimethylhexadeca-2,5,10,14-tetraenyl]-4-hydroxybenzoic acid | InChI=1S/C27H36O6/c1-19(8-5-11-21(3)25(29)30)9-6-16-27(4,33)17-7-10-20(2)12-13-22-18-23(26(31)32)14-15-24(22)28/h7,9,11-12,14-15,17-18,28,33H,5-6,8,10,13,16H2,1-4H3,(H,29,30)(H,31,32)/t27-/m0/s1 | CC(=CCC[C@@](C)(C=CCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)O)CCC=C(C)C(=O)O | ['Asiaticusinol B'] |
169,492,663 | 3-(15-Carboxy-6-hydroxy-3,11-dimethyl-7-methylidenehexadeca-2,10,14-trienyl)-4-hydroxybenzoic acid | C27H36O6 | 3-[(6S)-15-carboxy-6-hydroxy-3,11-dimethyl-7-methylidenehexadeca-2,10,14-trienyl]-4-hydroxybenzoic acid | InChI=1S/C27H36O6/c1-18(8-6-10-21(4)26(30)31)7-5-9-20(3)24(28)15-12-19(2)11-13-22-17-23(27(32)33)14-16-25(22)29/h7,10-11,14,16-17,24,28-29H,3,5-6,8-9,12-13,15H2,1-2,4H3,(H,30,31)(H,32,33)/t24-/m0/s1 | CC(=CCCC(=C)[C@H](CCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)O)CCC=C(C)C(=O)O | ['Asiaticusinol C'] |
169,492,664 | 2-(12-Carboxy-4,8-dimethyltrideca-3,7,11-trienyl)-2-methylchromene-6-carboxylic acid | C27H34O5 | (2S)-2-(12-carboxy-4,8-dimethyltrideca-3,7,11-trienyl)-2-methylchromene-6-carboxylic acid | InChI=1S/C27H34O5/c1-19(10-6-12-21(3)25(28)29)8-5-9-20(2)11-7-16-27(4)17-15-22-18-23(26(30)31)13-14-24(22)32-27/h8,11-15,17-18H,5-7,9-10,16H2,1-4H3,(H,28,29)(H,30,31)/t27-/m0/s1 | CC(=CCCC(=CCC[C@]1(C=CC2=C(O1)C=CC(=C2)C(=O)O)C)C)CCC=C(C)C(=O)O | ['Asiachromenic acid'] |
169,492,665 | 3-[[(1S,3S,5S,7R,9S,10E,12E,14S,15R,18Z,20E,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid | C56H95N3O17 | 3-[[(1S,3S,5S,7R,9S,14S,15R,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid | InChI=1S/C56H95N3O17/c1-34-18-14-15-22-51(70)75-53(37(4)19-13-11-9-10-12-16-25-59-55(57-7)58-8)38(5)21-17-20-35(2)45(63)28-41(61)26-40(60)27-42(74-52(71)32-50(68)69)29-43-30-48(66)54(72)56(73,76-43)33-49(67)36(3)23-24-44(62)39(6)47(65)31-46(34)64/h9-10,14-15,17-18,20-22,34,36-49,53-54,60-67,72-73H,11-13,16,19,23-33H2,1... | C[C@H]1CC[C@H]([C@@H]([C@H](C[C@H]([C@@H](C=CC=CC(=O)O[C@@H]([C@H](C=CC=C([C@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H]2C[C@@H]([C@H]([C@](O2)(C[C@H]1O)O)O)O)OC(=O)CC(=O)O)O)O)O)C)C)[C@@H](C)CCC/C=C/CCCNC(=NC)NC)C)O)O)C)O | ['2-Demethylazalomycin F5a'] |
169,492,666 | 3-[[(1S,3S,5S,7R,9S,10E,12E,14S,15R,18Z,20E,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid | C55H93N3O17 | 3-[[(1S,3S,5S,7R,9S,14S,15R,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid | InChI=1S/C55H93N3O17/c1-33-17-13-14-21-50(69)74-52(36(4)18-12-10-8-9-11-15-24-58-54(56)57-7)37(5)20-16-19-34(2)44(62)27-40(60)25-39(59)26-41(73-51(70)31-49(67)68)28-42-29-47(65)53(71)55(72,75-42)32-48(66)35(3)22-23-43(61)38(6)46(64)30-45(33)63/h8-9,13-14,16-17,19-21,33,35-48,52-53,59-66,71-72H,10-12,15,18,22-32H2,1-7H3... | C[C@H]1CC[C@H]([C@@H]([C@H](C[C@H]([C@@H](C=CC=CC(=O)O[C@@H]([C@H](C=CC=C([C@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H]2C[C@@H]([C@H]([C@](O2)(C[C@H]1O)O)O)O)OC(=O)CC(=O)O)O)O)O)C)C)[C@@H](C)CCC/C=C/CCCNC(=NC)N)C)O)O)C)O | ['2-Demethylazalomycin F4a'] |
169,492,667 | N-[(Z)-2-[(1S,2R,3R,7R,8S,9S,10R,12R,14E,16S)-9-[(2S,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]ethylideneamino]acetamide | C33H55N3O9 | N-[(Z)-2-[(1S,2R,3R,7R,8S,9S,10R,12R,14E,16S)-9-[(2S,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]ethylideneamino]acetamide | InChI=1S/C33H55N3O9/c1-10-27-21(5)31-33(7,45-31)13-11-25(38)18(2)15-23(12-14-34-35-22(6)37)30(20(4)26(39)17-28(40)43-27)44-32-29(41)24(36(8)9)16-19(3)42-32/h11,13-14,18-21,23-24,26-27,29-32,39,41H,10,12,15-17H2,1-9H3,(H,35,37)/b13-11+,34-14-/t18-,19+,20+,21-,23+,24+,26-,27-,29+,30-,31+,32+,33+/m1/s1 | CC[C@@H]1[C@H]([C@H]2[C@@](O2)(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]3[C@H]([C@H](C[C@@H](O3)C)N(C)C)O)C/C=N\NC(=O)C)C)C)C | [] |
169,492,668 | N-(1,1,1,15,15-pentachloropentadeca-3,12-diyn-8-yl)acetamide | C17H22Cl5NO | N-[(8S)-1,1,1,15,15-pentachloropentadeca-3,12-diyn-8-yl]acetamide | InChI=1S/C17H22Cl5NO/c1-14(24)23-15(10-6-2-3-8-12-16(18)19)11-7-4-5-9-13-17(20,21)22/h15-16H,2,4,6-7,10-13H2,1H3,(H,23,24)/t15-/m0/s1 | CC(=O)N[C@@H](CCCC#CCC(Cl)Cl)CCCC#CCC(Cl)(Cl)Cl | [] |
169,492,669 | 3-(Hydroxymethyl)-6-(2-hydroxytetradecan-2-yl)-4-methoxypyran-2-one | C21H36O5 | 3-(hydroxymethyl)-6-[(2S)-2-hydroxytetradecan-2-yl]-4-methoxypyran-2-one | InChI=1S/C21H36O5/c1-4-5-6-7-8-9-10-11-12-13-14-21(2,24)19-15-18(25-3)17(16-22)20(23)26-19/h15,22,24H,4-14,16H2,1-3H3/t21-/m0/s1 | CCCCCCCCCCCC[C@@](C)(C1=CC(=C(C(=O)O1)CO)OC)O | ['Miaolienone', '3-(hydroxymethyl)-6-(2-hydroxytetradecan-2-yl)-4-methoxypyran-2-one'] |
169,492,670 | (Z)-1-(4-methoxy-6-pyridin-2-ylpyridin-2-yl)-N-(2-phenylethoxy)methanimine | C20H19N3O2 | (Z)-1-(4-methoxy-6-pyridin-2-ylpyridin-2-yl)-N-(2-phenylethoxy)methanimine | InChI=1S/C20H19N3O2/c1-24-18-13-17(23-20(14-18)19-9-5-6-11-21-19)15-22-25-12-10-16-7-3-2-4-8-16/h2-9,11,13-15H,10,12H2,1H3/b22-15- | COC1=CC(=NC(=C1)C2=CC=CC=N2)/C=N\OCCC3=CC=CC=C3 | [] |
169,492,671 | Preubetaiadin A | C32H32N6O7S4 | (1R,2S,3R,11S,14R)-2-hydroxy-14-(hydroxymethyl)-3-[(1S,2S,11R,14S)-2-hydroxy-18-methyl-13,17-dioxo-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-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/C32H32N6O7S4/c1-14(2)30-26(45)38-22-29(16-10-6-8-12-18(16)34-22,20(41)32(38,49-47-30)25(44)36(30)4)28-15-9-5-7-11-17(15)33-21(28)37-23(42)27(13-39)35(3)24(43)31(37,19(28)40)48-46-27/h5-12,14,19-22,33-34,39-41H,13H2,1-4H3/t19-,20-,21-,22+,27+,28-,29?,30-,31+,32-/m0/s1 | CC(C)[C@]12C(=O)N3[C@@H]4C([C@@H]([C@@]3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)[C@@]67[C@@H]([C@@]89C(=O)N([C@@](C(=O)N8[C@@H]6NC1=CC=CC=C71)(SS9)CO)C)O | ['Preubetaiadin A'] |
169,492,672 | 4-Hydroxy-6-[4-hydroxy-6-(hydroxymethyl)-2-methoxy-3-methylphenyl]-5-methylhex-3-en-2-one | C16H22O5 | (5S)-4-hydroxy-6-[4-hydroxy-6-(hydroxymethyl)-2-methoxy-3-methylphenyl]-5-methylhex-3-en-2-one | InChI=1S/C16H22O5/c1-9(14(19)6-10(2)18)5-13-12(8-17)7-15(20)11(3)16(13)21-4/h6-7,9,17,19-20H,5,8H2,1-4H3/t9-/m0/s1 | CC1=C(C=C(C(=C1OC)C[C@H](C)C(=CC(=O)C)O)CO)O | ['Tagetenolone', '4-hydroxy-6-[4-hydroxy-6-(hydroxymethyl)-2-methoxy-3-methylphenyl]-5-methylhex-3-en-2-one'] |
169,492,673 | 1-(3-Methoxypyrazin-2-yl)-2-methylpropan-1-ol | C9H14N2O2 | (1S)-1-(3-methoxypyrazin-2-yl)-2-methylpropan-1-ol | InChI=1S/C9H14N2O2/c1-6(2)8(12)7-9(13-3)11-5-4-10-7/h4-6,8,12H,1-3H3/t8-/m0/s1 | CC(C)[C@@H](C1=NC=CN=C1OC)O | ['1-(3-methoxypyrazin-2-yl)-2-methylpropan-1-ol'] |
169,492,674 | 11-Amino-2-ethyl-4,9-dihydroxy-4b-(2-oxopropyl)benzo[b]luorene-5,10-dione | C22H19NO5 | (4bS)-11-amino-2-ethyl-4,9-dihydroxy-4b-(2-oxopropyl)benzo[b]fluorene-5,10-dione | InChI=1S/C22H19NO5/c1-3-11-7-13-17(15(26)8-11)22(9-10(2)24)18(19(13)23)20(27)16-12(21(22)28)5-4-6-14(16)25/h4-8,25-26H,3,9,23H2,1-2H3/t22-/m0/s1 | CCC1=CC2=C(C(=C1)O)[C@]3(C(=C2N)C(=O)C4=C(C3=O)C=CC=C4O)CC(=O)C | ['Homostealthin D'] |
169,492,675 | 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one | C41H56O3 | 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23R)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one | InChI=1S/C41H56O3/c1-31(19-14-21-33(3)22-16-24-35(5)26-28-39(44-11)41(9,10)43)17-12-13-18-32(2)20-15-23-34(4)25-27-37-36(6)38(42)29-30-40(37,7)8/h12-28,39,43H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t39-/m1/s1 | CC1=C(C(CCC1=O)(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)/C=C/[C@H](C(C)(C)O)OC)/C)/C | ["2'-methoxy-1'-hydroxy-beta,psi-caroten-4-one"] |
169,492,676 | (1R,9S,12S,15S,16E,20E,23R,24S,27R)-12-[(2R)-1-[(1S,2S,3S,4R)-2,4-dihydroxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-15,23,27-trimethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-16,20-diene-2,3,10,22-tetrone | C38H59NO10 | (1R,9S,12S,15S,16Z,20E,23R,24S,27R)-12-[(2R)-1-[(1S,2S,3S,4R)-2,4-dihydroxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-15,23,27-trimethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-16,20-diene-2,3,10,22-tetrone | InChI=1S/C38H59NO10/c1-23-12-8-6-7-9-14-29(40)26(4)32-20-16-25(3)38(46,49-32)35(43)36(44)39-21-11-10-13-28(39)37(45)48-31(19-15-23)24(2)22-27-17-18-30(41)34(47-5)33(27)42/h8-9,12,14,23-28,30-34,41-42,46H,6-7,10-11,13,15-22H2,1-5H3/b12-8-,14-9+/t23-,24-,25-,26+,27+,28+,30-,31+,32+,33+,34+,38-/m1/s1 | C[C@H]/1CC[C@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3([C@@H](CC[C@H](O3)[C@H](C(=O)/C=C/CC/C=C1)C)C)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H]([C@H]4O)OC)O | ['Antascomicin C'] |
169,492,677 | 3-[[(1S,3S,5R,7S,9R,10E,12E,14S,15S,18Z,20E,22R,23R,25S,26S,27S,30S,31R,33R,34S,35R)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy]-3-oxopropanoic acid | C57H97N3O17 | 3-[[(1S,3S,5R,7S,9R,14S,15S,22R,23R,25S,26S,27S,30S,31R,33R,34S,35R)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy]-3-oxopropanoic acid | InChI=1S/C57H97N3O17/c1-34-19-16-21-38(5)53(37(4)18-14-12-10-11-13-15-25-60-56(58-8)59-9)76-55(73)39(6)22-17-20-35(2)47(65)31-48(66)40(7)45(63)24-23-36(3)50(68)33-57(74)54(72)49(67)30-44(77-57)28-41(61)26-43(27-42(62)29-46(34)64)75-52(71)32-51(69)70/h10-11,16-17,19-22,35-38,40-50,53-54,61-68,72,74H,12-15,18,23-33H2,1-9... | C[C@H]1CC[C@@H]([C@@H]([C@H](C[C@H]([C@@H](C=CC=C(C(=O)O[C@H]([C@H](C=CC=C([C@@H](C[C@@H](C[C@H](C[C@H](C[C@H]2C[C@H]([C@@H]([C@](O2)(C[C@H]1O)O)O)O)O)OC(=O)CC(=O)O)O)O)C)C)[C@@H](C)CCC/C=C/CCCNC(=NC)NC)C)C)O)O)C)O | [] |
169,492,678 | 3-[[(1R,3S,5R,7S,9S,10E,12E,14R,15R,18Z,20E,22S,23R,25S,26R,27S,30R,31R,33R,34S,35R)-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy]-3-oxopropanoic acid | C56H95N3O17 | 3-[[(1R,3S,5R,7S,9S,14R,15R,22S,23R,25S,26R,27S,30R,31R,33R,34S,35R)-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy]-3-oxopropanoic acid | InChI=1S/C56H95N3O17/c1-33-18-15-20-37(5)52(36(4)17-13-11-9-10-12-14-24-59-55(57)58-8)75-54(72)38(6)21-16-19-34(2)46(64)30-47(65)39(7)44(62)23-22-35(3)49(67)32-56(73)53(71)48(66)29-43(76-56)27-40(60)25-42(26-41(61)28-45(33)63)74-51(70)31-50(68)69/h9-10,15-16,18-21,34-37,39-49,52-53,60-67,71,73H,11-14,17,22-32H2,1-8H3,(... | C[C@@H]1CC[C@@H]([C@H]([C@H](C[C@H]([C@H](C=CC=C(C(=O)O[C@@H]([C@@H](C=CC=C([C@H](C[C@@H](C[C@H](C[C@H](C[C@@H]2C[C@H]([C@@H]([C@](O2)(C[C@H]1O)O)O)O)O)OC(=O)CC(=O)O)O)O)C)C)[C@@H](C)CCC/C=C/CCCNC(=NC)N)C)C)O)O)C)O | [] |
169,492,679 | 4',5,6-Trihydroxy-4,5'-di(pentadecyl)spiro[1-benzouran-3,2'-cyclopent-4-ene]-1',2,3'-trione | C42H66O7 | (3S)-4',5,6-trihydroxy-4,5'-di(pentadecyl)spiro[1-benzofuran-3,2'-cyclopent-4-ene]-1',2,3'-trione | InChI=1S/C42H66O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-35(31-34(43)37(32)44)49-41(48)42(36)39(46)33(38(45)40(42)47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,43-45H,3-30H2,1-2H3/t42-/m0/s1 | CCCCCCCCCCCCCCCC1=C(C(=CC2=C1[C@@]3(C(=O)C(=C(C3=O)O)CCCCCCCCCCCCCCC)C(=O)O2)O)O | ["4',5,6-trihydroxy-4,5'-di(pentadecyl)spiro[1-benzouran-3,2'-cyclopent-4-ene]-1',2,3'-trione"] |
169,492,680 | 2-[4-Hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzouran-1-yl]acetic acid | C15H18O4 | 2-[(1S)-4-hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]acetic acid | InChI=1S/C15H18O4/c1-9(2)3-4-10-5-6-12(16)11-8-19-13(15(10)11)7-14(17)18/h3,5-6,13,16H,4,7-8H2,1-2H3,(H,17,18)/t13-/m0/s1 | CC(=CCC1=C2[C@@H](OCC2=C(C=C1)O)CC(=O)O)C | ['2-[4-hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzouran-1-yl]acetic acid'] |
169,492,681 | [2,5-Dihydroxy-3,6-bis(4-hydroxyphenyl)-4-(3-phenylpropanoyloxy)phenyl] 3-methylcyclopent-3-ene-1-carboxylate | C34H30O8 | [2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-4-(3-phenylpropanoyloxy)phenyl] (1S)-3-methylcyclopent-3-ene-1-carboxylate | InChI=1S/C34H30O8/c1-20-7-9-24(19-20)34(40)42-33-29(23-12-16-26(36)17-13-23)30(38)32(28(31(33)39)22-10-14-25(35)15-11-22)41-27(37)18-8-21-5-3-2-4-6-21/h2-7,10-17,24,35-36,38-39H,8-9,18-19H2,1H3/t24-/m0/s1 | CC1=CC[C@@H](C1)C(=O)OC2=C(C(=C(C(=C2O)C3=CC=C(C=C3)O)OC(=O)CCC4=CC=CC=C4)O)C5=CC=C(C=C5)O | [] |
169,492,682 | methyl 5'-(2-hydroxy-4-methoxy-6-methoxycarbonylbenzoyl)-7-methoxy-1',3'-dimethyl-4,8'-dioxospiro[2H-chromene-3,7'-6H-isochromene]-5-carboxylate | C32H28O12 | methyl (3R)-5'-(2-hydroxy-4-methoxy-6-methoxycarbonylbenzoyl)-7-methoxy-1',3'-dimethyl-4,8'-dioxospiro[2H-chromene-3,7'-6H-isochromene]-5-carboxylate | InChI=1S/C32H28O12/c1-14-7-18-21(27(34)25-19(30(37)41-5)8-16(39-3)10-22(25)33)12-32(28(35)24(18)15(2)44-14)13-43-23-11-17(40-4)9-20(31(38)42-6)26(23)29(32)36/h7-11,33H,12-13H2,1-6H3/t32-/m1/s1 | CC1=CC2=C(C[C@@]3(COC4=CC(=CC(=C4C3=O)C(=O)OC)OC)C(=O)C2=C(O1)C)C(=O)C5=C(C=C(C=C5O)OC)C(=O)OC | ['Svalbardine B'] |
169,492,683 | [5-Oxo-2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)hexyl] acetate | C22H20O9 | [(2R)-5-oxo-2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)hexyl] acetate | InChI=1S/C22H20O9/c1-9(23)3-4-11(8-31-10(2)24)17-16(27)7-14-19(21(17)29)22(30)18-13(20(14)28)5-12(25)6-15(18)26/h5-7,11,25-27,29H,3-4,8H2,1-2H3/t11-/m0/s1 | CC(=O)CC[C@@H](COC(=O)C)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O | ['Coccoquinone A'] |
169,492,684 | Preubetaiadin B | C32H32N6O7S6 | (1R,2S,3R,11S,14R)-2-hydroxy-14-(hydroxymethyl)-3-[(1S,2S,11R,14S)-2-hydroxy-18-methyl-13,17-dioxo-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione | InChI=1S/C32H32N6O7S6/c1-14(2)30-26(45)38-22-28(15-9-5-8-12-18(15)34-22,19(40)31(38,48-47-30)25(44)36(30)4)29-16-10-6-7-11-17(16)33-21(29)37-23(42)27(13-39)35(3)24(43)32(37,20(29)41)49-51-50-46-27/h5-12,14,19-22,33-34,39-41H,13H2,1-4H3/t19-,20-,21-,22+,27+,28?,29-,30-,31-,32+/m0/s1 | CC(C)[C@]12C(=O)N3[C@@H]4C([C@@H]([C@@]3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)[C@@]67[C@@H]([C@@]89C(=O)N([C@@](C(=O)N8[C@@H]6NC1=CC=CC=C71)(SSSS9)CO)C)O | ['Preubetaiadin B'] |
169,492,685 | 5,7-dihydroxy-3-(hydroxymethyl)-6,9-dimethoxy-9H-benzo[][2]benzouran-4-one | C15H14O7 | (9R)-5,7-dihydroxy-3-(hydroxymethyl)-6,9-dimethoxy-9H-benzo[f][2]benzofuran-4-one | InChI=1S/C15H14O7/c1-20-14-6-3-8(17)15(21-2)13(19)11(6)12(18)10-7(14)5-22-9(10)4-16/h3,5,14,16-17,19H,4H2,1-2H3/t14-/m1/s1 | CO[C@@H]1C2=CC(=C(C(=C2C(=O)C3=C(OC=C13)CO)O)OC)O | ['5,7-dihydroxy-3-(hydroxymethyl)-6,9-dimethoxy-9H-benzo[][2]benzouran-4-one'] |
169,492,686 | 5,7-dihydroxy-6,9-dimethoxy-3-methyl-9H-benzo[][2]benzouran-4-one | C15H14O6 | (9R)-5,7-dihydroxy-6,9-dimethoxy-3-methyl-9H-benzo[f][2]benzofuran-4-one | InChI=1S/C15H14O6/c1-6-10-8(5-21-6)14(19-2)7-4-9(16)15(20-3)13(18)11(7)12(10)17/h4-5,14,16,18H,1-3H3/t14-/m1/s1 | CC1=C2C(=CO1)[C@@H](C3=CC(=C(C(=C3C2=O)O)OC)O)OC | ['5,7-dihydroxy-6,9-dimethoxy-3-methyl-9H-benzo[][2]benzouran-4-one'] |
169,492,687 | 4-chloro-1,3-dihydroxy-6-methoxy-8,10-dimethyl-10H-anthracen-9-one | C17H15ClO4 | (10S)-4-chloro-1,3-dihydroxy-6-methoxy-8,10-dimethyl-10H-anthracen-9-one | InChI=1S/C17H15ClO4/c1-7-4-9(22-3)5-10-8(2)14-15(17(21)13(7)10)11(19)6-12(20)16(14)18/h4-6,8,19-20H,1-3H3/t8-/m0/s1 | C[C@H]1C2=C(C(=CC(=C2)OC)C)C(=O)C3=C1C(=C(C=C3O)O)Cl | [] |
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