3-CAFFEOYLSHIKIMIC ACID

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C16H16O8
Molecular Weight	336.2934
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O[C@@H]1CC(=C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H]1O)C(O)=O

InChI

InChIKey=MRDAXWGGWWDUKL-VKJPNVGWSA-N

InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-5,7,12-13,15,17-19,21H,6H2,(H,22,23)/b4-2+/t12-,13-,15+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C16H16O8
Molecular Weight	336.2934
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	3 / 3
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 21:25:49 GMT 2025` Edited by `admin` on `Mon Mar 31 21:25:49 GMT 2025`
Record UNII	K891CTV013
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

3-CAFFEOYLSHIKIMIC ACID

Common Name

English

3-CSA

Preferred Name

English

3-O-CAFFEOYLSHIKIMIC ACID

Common Name

English

1-CYCLOHEXENE-1-CARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-4,5-DIHYDROXY-, (3R-(3.ALPHA.(E),4.ALPHA.,5.BETA.))-

Systematic Name

English

TRANS-3-O-CAFFEOYLSHIKIMIC ACID

Common Name

English

1-CYCLOHEXENE-1-CARBOXYLIC ACID, 3-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-4,5-DIHYDROXY-, (3R,4S,5R)-

Systematic Name

English

Code System Code Type Description

CAS

1178525-55-7

Created by admin on Mon Mar 31 21:25:49 GMT 2025 , Edited by admin on Mon Mar 31 21:25:49 GMT 2025

NON-SPECIFIC STEREOCHEMISTRY

CAS

180981-12-8

Created by admin on Mon Mar 31 21:25:49 GMT 2025 , Edited by admin on Mon Mar 31 21:25:49 GMT 2025

PRIMARY

PUBCHEM

10131826

Created by admin on Mon Mar 31 21:25:49 GMT 2025 , Edited by admin on Mon Mar 31 21:25:49 GMT 2025

PRIMARY

FDA UNII

K891CTV013

Created by admin on Mon Mar 31 21:25:49 GMT 2025 , Edited by admin on Mon Mar 31 21:25:49 GMT 2025

PRIMARY