Chem
J-GLOBAL ID：200907024366196435   Nikkaji number：J13.553D

Phytolaccagenic acid

フィトラッカゲン酸
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： C31H48O6
Molecular formula furigana： C31-H48-O6
Molecular weight： 516.719
InChI： InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)/t20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1
InChI key： YAGYBNOEVSEGSL-HGDAMUQJSA-N
SMILES： COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O
Systematic name  (3)：
  • (4R,20S)-3β,23-ジヒドロキシオレアナ-12-エン-28,29-二酸29-メチル
  • (2S,4aR,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-ヒドロキシ-9-(ヒドロキシメチル)-2-(メトキシカルボニル)-2,6a,6b,9,12a-ペンタメチル-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-イコサヒドロピセン-4a-カルボン酸
  • (2S,4aR,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Other name (5)：
  • フィトラッシン酸
  • フィトラッカゲン酸
  • Phytolaccinic acid
  • Phytolaccagenic acid
  • (4R,20S)-3β,23-Dihydroxyolean-12-ene-28,29-dioic acid 29-methyl ester
CAS registry number： 54928-05-1
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