ISOCHLOROGENIC ACID

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C16H18O9
Molecular Weight	354.3087
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

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

InChI

InChIKey=CWVRJTMFETXNAD-BMNNCGMMSA-N

InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C16H18O9
Molecular Weight	354.3087
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	1
Optical Activity	UNSPECIFIED

Description
Sources: https://www.chemicalbook.com/ChemicalProductProperty_EN_CB0910286.htm |
Curator's Comment: Isochlorogenic acid is distinct from the series of related compounds know as "isochlorogenic acid A/B/C"

Isochlorogenic acid is an epimer of chlorogenic acid.

Approval Year

Conditions

Condition	Modality	Targets	Highest Phase	Product
Unknown 2578

PubMed

Title	Date	PubMed

Sample Use Guides

In Vivo Use Guide

Unknown

Route of Administration: Unknown

In Vitro Use Guide

Unknown

Substance Class	Chemical Created by `admin` on `Fri Dec 15 19:49:48 GMT 2023` Edited by `admin` on `Fri Dec 15 19:49:48 GMT 2023`
Record UNII	178AQM8R56
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ISOCHLOROGENIC ACID

Common Name

English

CYCLOHEXANECARBOXYLIC ACID, 3-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,4,5-TRIHYDROXY-, (1S,3R,4S,5R)-

Systematic Name

English

ISOCHLOROGENIC ACID, TRANS-

Common Name

English

(1S-(1.ALPHA.,3.BETA.,4.BETA.,5.ALPHA.))-3-((3-(3,4-DIHYDROXYPHENYL)-1-OXOALLYL)OXY)-1,4,5-TRIHYDROXYCYCLOHEXANECARBOXYLIC ACID

Common Name

English

CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1S-(1.ALPHA.,3.BETA.,4.BETA.,5.ALPHA.))-

Systematic Name

English

NSC-407297

Code

English

CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,4,5-TRIHYDROXY-, (1S,3R,4S,5R)-

Systematic Name

English

CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1S,3R,4S,5R)-

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID101315427