Atractyloside

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C30H44O16S2.2K
Molecular Weight	802.987
Optical Activity	UNSPECIFIED
Defined Stereocenters	13 / 13
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[K+].[K+].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=IUCNQFHEWLYECJ-FNAJZLPOSA-L

InChI=1S/C30H46O16S2.2K/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);;/q;2*+1/p-2/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-;;/m1../s1

HIDE SMILES / InChI

Molecular Formula	K
Molecular Weight	39.0983
Charge	1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C30H44O16S2
Molecular Weight	724.791
Charge	-2
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 `Mon Mar 31 22:55:10 GMT 2025` Edited by `admin` on `Mon Mar 31 22:55:10 GMT 2025`
Record UNII	H6WC6L09RM
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Atractyloside

Common Name

English

ATRACTYLOSIDE [MI]

Preferred 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]-, potassium salt (1:2), (2?,4?,15?)-

Systematic Name

English

Atractylic acid, dipotassium salt

Common Name

English

Atractylin, potassium salt

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]-, dipotassium salt, (2?,4?,15?)-

Systematic Name

English

(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 potassium salt (1:2)

Systematic Name

English

Potassium atractylate

Common Name

English

Code System Code Type Description

CAS

17754-44-8