Cassiaphenone A 2-glucoside

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C21H22O12
Molecular Weight	466.3922
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Cassiaphenone A 2-glucoside

Structure Search

SMILES

OC[C@H]1O[C@@H](OC2=CC=CC(O)=C2C(=O)C3=C(O)C=C(CO)C=C3C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChIKey=AJVXGBZXQGUAOU-GUTCHGCDSA-N

InChI=1S/C21H22O12/c22-6-8-4-9(20(30)31)14(11(25)5-8)17(27)15-10(24)2-1-3-12(15)32-21-19(29)18(28)16(26)13(7-23)33-21/h1-5,13,16,18-19,21-26,28-29H,6-7H2,(H,30,31)/t13-,16-,18+,19-,21-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C21H22O12
Molecular Weight	466.3922
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 20:32:44 GMT 2025` Edited by `admin` on `Mon Mar 31 20:32:44 GMT 2025`
Record UNII	AN9ZFS72VG
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Cassiaphenone A 2-glucoside

Common Name

English

Benzoic acid, 2-[2-(?-D-glucopyranosyloxy)-6-hydroxybenzoyl]-3-hydroxy-5-(hydroxymethyl)-

Preferred Name

English

2-[2-(?-D-Glucopyranosyloxy)-6-hydroxybenzoyl]-3-hydroxy-5-(hydroxymethyl)benzoic acid

Systematic Name

English

Code System Code Type Description

CAS

452306-59-1

Created by admin on Mon Mar 31 20:32:44 GMT 2025 , Edited by admin on Mon Mar 31 20:32:44 GMT 2025

PRIMARY

PUBCHEM

162986367

Created by admin on Mon Mar 31 20:32:44 GMT 2025 , Edited by admin on Mon Mar 31 20:32:44 GMT 2025

PRIMARY

FDA UNII

AN9ZFS72VG

Created by admin on Mon Mar 31 20:32:44 GMT 2025 , Edited by admin on Mon Mar 31 20:32:44 GMT 2025

PRIMARY