Chem
J-GLOBAL ID：200907007192444009   Nikkaji number：J298.603E

Atractylic acid

アトラクチル酸
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： C30H46O16S2
Molecular formula furigana： C30-H46-O16-S2
Molecular weight： 726.800
InChI： InChI=1S/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-/m1/s1
InChI key： FYQXODZRNSCOTR-QLKRWLHJSA-N
SMILES： CC(C)CC(=O)O[C@H]1[C@H](O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@]3(C)C2)C(=C)[C@@H]5O)C(=O)O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
Systematic name  (3)：
  • 15α-ヒドロキシ-2β-[(2-O-イソバレリル-3-O,4-O-ジスルホ-β-D-グルコピラノシル)オキシ]-19-ノルカウラ-16-エン-18-酸
  • (1R,4R,5R,7R,9R,10S,13R,15S)-15-ヒドロキシ-7-{[(2R,3R,4R,5R,6R)-6-(ヒドロキシメチル)-3-[(3-メチルブタノイル)オキシ]-4,5-ビス(スルホオキシ)オキサン-2-イル]オキシ}-9-メチル-14-メチリデンテトラシクロ[11.2.1.01,10.04,9]ヘキサデカン-5-カルボン酸
  • (1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-{[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Other name (3)：
  • 15α-Hydroxy-2β-[(2-O-isovaleryl-3-O,4-O-disulfo-β-D-glucopyranosyl)oxy]-19-norkaur-16-en-18-oic acid
  • Atractylic acid
  • アトラクチル酸
CAS registry number： 1398-13-6
Regulation number (1)：
  • EINECS2157438
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