Chem
J-GLOBAL ID：200907029732824250   Nikkaji number：J1.427.141D

Gambieric acid A

ガンビエル酸A
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： C59H92O16
Molecular formula furigana： C59-H92-O16
Molecular weight： 1057.369
InChI： InChI=1S/C59H92O16/c1-30(18-31(2)28-60)19-42-33(4)21-48-56(7,74-42)27-46-54(71-48)55(65)59(10)50(69-46)26-45-53(75-59)32(3)12-11-13-40-39(67-45)16-17-47-57(8,72-40)29-58(9)49(70-47)25-44-41(73-58)15-14-38(62)43(68-44)24-36(61)23-37-20-34(5)52(66-37)35(6)22-51(63)64/h11-12,18,31-32,34-50,52-55,60-62,65H,4,13-17,19-29H2,1-3,5-10H3,(H,63,64)/t31-,32+,34-,35+,36+,37+,38-,39+,40-,41+,42-,43+,44-,45-,46-,47-,48-,49+,50+,52+,53+,54-,55+,56+,57+,58-,59+/m1/s1
InChI key： MSZMCMVREIGRAG-FQIDZJLISA-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@H](O)CC[C@@H]9O[C@]8(C)C[C@]7(C)O[C@@H]6CC=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,9S,11S,12R,15S,16R,18S,19R,21S,22R,25S,26R,30S,31S,32R,34S,35R,36S,37S,38R,40S,41R,44R,48R)-3,5,19,21,30,35,40,46,48-ノナメチル-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-[(2S)-3-[(1S,3R,5S,7R,9S,11R,14R,16S,17S,18R,20S,21S,25R,27S,29R,31S,34R,35S,37R,39S,41R)-17,34-ジヒドロキシ-11-[(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-ペンタメチル-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-[(2S)-3-[(1S,3R,5S,7R,9S,11R,14R,16S,17S,18R,20S,21S,25R,27S,29R,31S,34R,35S,37R,39S,41R)-17,34-dihydroxy-11-[(4R)-5-hydroxy-2,4-dimethylpent-2-en-1-yl]-9,18,21,27,29-pentamethyl-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)：
  • (3S,4S,5R,7S,9S,11S,12R,15S,16R,18S,19R,21S,22R,25S,26R,30S,31S,32R,34S,35R,36S,37S,38R,40S,41R,44R,48R)-3,5,19,21,30,35,40,46,48-Nonamethyl-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
  • ガンビエル酸A
  • Gambieric acid A
KEGG COMPOUND： C16885
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