3,4-DICAFFEOYLQUINIC 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 Search

SMILES

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

InChI

InChIKey=UFCLZKMFXSILNL-RVXRWRFUSA-N

InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,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 08:20:26 UTC 2023` Edited by `admin` on `Sat Dec 16 08:20:26 UTC 2023`
Record UNII	E57A0DKE0B
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

3,4-DICAFFEOYLQUINIC ACID

Common Name

English

3,4-DI-O-CAFFEOYLQUINIC ACID

Common Name

English

3,4-DICQA

Common Name

English

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

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID601312292