3,5-DI-O-CAFFEOYLQUINIC ACID

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C25H24O12
Molecular Weight	516.4509
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	2
Charge	0

SHOW SMILES / InChI

Structure of 3,5-DI-O-CAFFEOYLQUINIC ACID

Structure Search

SMILES

O[C@H]1[C@@H](C[C@@](O)(C[C@H]1OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)OC(=O)\C=C\C3=CC(O)=C(O)C=C3

InChI

InChIKey=KRZBCHWVBQOTNZ-PSEXTPKNSA-N

InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C25H24O12
Molecular Weight	516.4509
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	2
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:54:05 UTC 2023` Edited by `admin` on `Sat Dec 16 08:54:05 UTC 2023`
Record UNII	ND94C5E75K
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

3,5-DI-O-CAFFEOYLQUINIC ACID

Common Name

English

3,5-DI-O-(E)-CAFFEOYLQUINIC ACID

Common Name

English

(1S,3R,4S,5R)-3,5-BIS(((E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL)OXY)-1,5-DIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID

Systematic Name

English

CJ-4-16-4

Common Name

English

(1.ALPHA.,3R,4.ALPHA.,5R)-3,5-BIS(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,4-DIHYDROXYCYCLOHEXANECARBOXYLIC ACID

Systematic Name

English

TRANS 3,5-O-DICAFFEOYLQUINIC ACID

Common Name

English

CYCLOHEXANECARBOXYLIC ACID, 3,5-BIS(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,4-DIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-

Systematic Name

English

QUINIC ACID 3,5-DI-O-CAFFEATE

Common Name

English

3,5-DICQA

Common Name

English

(E,E)-3,5-DI-O-CAFFEOYLQUINIC ACID

Common Name

English

3,5-DICAFFEOYLQUINIC ACID

Common Name

English

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

Systematic Name

English

3,5-DICAFFEOYLQUININIC ACID

Common Name

English

(-)-3,5-DICAFFEOYLQUINIC ACID

Common Name

English

CYCLOHEXANECARBOXYLIC ACID, 1,4-DIHYDROXY-3,5-BIS(((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-, (1.ALPHA.,3R,4.ALPHA.,5R)-

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID00424282