Atractylic acid

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C30H46O16S2
Molecular Weight	726.807
Optical Activity	UNSPECIFIED
Defined Stereocenters	13 / 13
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

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

InChI

InChIKey=FYQXODZRNSCOTR-QLKRWLHJSA-N

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

HIDE SMILES / InChI

Molecular Formula	C30H46O16S2
Molecular Weight	726.807
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	13 / 13
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Tue Apr 01 19:30:01 GMT 2025` Edited by `admin` on `Tue Apr 01 19:30:01 GMT 2025`
Record UNII	NV8NW539H7
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(2?,4?,15?)-15-Hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-?-D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oic acid

Preferred Name

English

Atractylic acid

Common Name

English

19-Norkaur-16-en-18-oic acid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-?-D-glucopyranosyl]oxy]-, (2?,4?,15?)-

Systematic Name

English

(1R,4R,5R,7R,9R,10S,13R,15S)-15-Hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]hexadecane-5-carboxylic acid

Systematic Name

English

Atractylosidic acid

Common Name

English

Code System Code Type Description

EPA CompTox

DTXSID40161169