Chem
J-GLOBAL ID：200907033258277738   Nikkaji number：J1.427.142B

Gambieric acid B

ガンビエル酸B
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C60H94O16
Molecular formula furigana： C60-H94-O16
Molecular weight： 1071.396
InChI： InChI=1S/C60H94O16/c1-31(19-32(2)29-61)20-42-34(4)22-48-57(8,75-42)28-45-54(72-48)55(65)60(11)50(70-45)27-44-53(76-60)33(3)13-12-14-40-39(68-44)15-16-46-58(9,73-40)30-59(10)49(71-46)26-43-41(74-59)17-18-56(7,66)47(69-43)25-37(62)24-38-21-35(5)52(67-38)36(6)23-51(63)64/h12-13,19,32-33,35-50,52-55,61-62,65-66H,4,14-18,20-30H2,1-3,5-11H3,(H,63,64)/b13-12-,31-19+/t32-,33+,35-,36+,37-,38+,39+,40-,41+,42-,43-,44-,45-,46-,47+,48-,49+,50+,52+,53+,54-,55+,56-,57+,58+,59-,60+/m1/s1
InChI key： PLNXKBYHTXJJIY-CBPSNARZSA-N
SMILES： C[C@@H](CO)/C=C(\C)/C[C@H]1O[C@@]2(C)C[C@H]3O[C@H]4C[C@H]5O[C@H]6CC[C@H]7O[C@H]8C[C@H]9O[C@@H](C[C@H](O)C[C@@H]%10C[C@@H](C)[C@H](O%10)[C@@H](C)CC(=O)O)[C@](C)(O)CC[C@@H]9O[C@]8(C)C[C@]7(C)O[C@@H]6C/C=C\[C@H](C)[C@@H]5O[C@]4(C)[C@@H](O)[C@@H]3O[C@@H]2CC1=C
Systematic name  (3)：
  • (3S,4S,5R,7S,9R,11S,12R,15S,16R,18S,19R,21S,22R,25S,26R,28Z,30S,31S,32R,34S,35R,36S,37S,38R,40S,41R,44R,46E,48R)-3,5,12,19,21,30,35,40,46,48-デカメチル-9,12,36,49-テトラヒドロキシ-43-メチレン-4,7:11,16:15,19:18,22:21,26:25,32:31,35:34,38:37,41:40,44-デカエポキシノナテトラコンタ-28,46-ジエン酸
  • (3S)-3-[(2S,3R,5S)-5-[(2R)-3-[(1S,3R,5S,7R,9S,11R,14R,16S,17S,18R,20S,21S,22Z,25R,27S,29R,31S,34R,35S,37R,39S,41R)-17,34-ジヒドロキシ-11-[(2E,4R)-5-ヒドロキシ-2,4-ジメチルペンタ-2-エン-1-イル]-9,18,21,27,29,34-ヘキサメチル-12-メチリデン-2,6,10,15,19,26,30,36,40-ノナオキサノナシクロ[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]トリテトラコンタ-22-エン-35-イル]-2-ヒドロキシプロピル]-3-メチルオキソラン-2-イル]ブタン酸
  • (3S)-3-[(2S,3R,5S)-5-[(2R)-3-[(1S,3R,5S,7R,9S,11R,14R,16S,17S,18R,20S,21S,22Z,25R,27S,29R,31S,34R,35S,37R,39S,41R)-17,34-dihydroxy-11-[(2E,4R)-5-hydroxy-2,4-dimethylpent-2-en-1-yl]-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid
Other name (3)：
  • ガンビエル酸B
  • Gambieric acid B
  • (3S,4S,5R,7S,9R,11S,12R,15S,16R,18S,19R,21S,22R,25S,26R,28Z,30S,31S,32R,34S,35R,36S,37S,38R,40S,41R,44R,46E,48R)-3,5,12,19,21,30,35,40,46,48-Decamethyl-9,12,36,49-tetrahydroxy-43-methylene-4,7:11,16:15,19:18,22:21,26:25,32:31,35:34,38:37,41:40,44-decaepoxynonatetraconta-28,46-dienoic acid
CAS registry number： 141363-65-7
KEGG COMPOUND： C16886
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