4,5-Dicaffeoylquinic acid

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Systematic / IUPAC Name: (1S,3R,4R,5R)-3,4-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexanecarboxylic acid

ID: Reference7879

Other Names: 3,4-Di-O-Caffeoylquinic acid;
3,4-Dicaffeoylquinic acid;
Isochlorogenic-acid-B;
Quinic acid 3,4-di-O-caffeate;
(1S,3R,4R,5R)-3,4-Bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid

Formula: C25H24O12

Spectral Data

4,5-Dicaffeoylquinic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 3
No. of Spectra 4997
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 5/2/2018 7:59:54 AM
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Identificators

InChI 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
InChI Key UFCLZKMFXSILNL-PSEXTPKNSA-N
Canonical SMILES C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O
CAS 14534613
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Other Names 3,4-Di-O-Caffeoylquinic acid;
3,4-Dicaffeoylquinic acid;
Isochlorogenic-acid-B;
Quinic acid 3,4-di-O-caffeate;
(1S,3R,4R,5R)-3,4-Bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid;
Cyclohexanecarboxylic acid, 3,4-bis{[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy}-1,5-dihydroxy, (1S,3R,4R,5R)-

In Other Databases

ChEBI CHEBI:5995
ChEMBL CHEMBL249448
ChemIDPlus 014534613
PubChem 5281780
KEGG C10468
ChemSpider 4445093
HMDb HMDB30705