precursor

Showing entry for 3,4-Dicaffeoylquinic acid

Identification

PhytoHub ID
PHUB000525
Name
3,4-Dicaffeoylquinic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
516.455
Monoisotopic Mass
516.126776213
Chemical Formula
C25H24O12
IUPAC Name
3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid
InChI Key
UFCLZKMFXSILNL-FCXRPNKRSA-N
InChI Identifier
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+
SMILES
OC1CC(O)(CC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
1.25e-01 g/l
LogS (ALOGPS)
-3.62
LogP (ALOGPS)
2.05
Hydrogen Acceptors
10
Hydrogen Donors
7
Rotatable Bond Count
9
Polar Surface Area
211.27999999999997
Refractivity
126.76419999999999
Polarizability
49.293695260778044
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.246879196378373
pKa (strongest acidic)
3.3113236711174387
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra

No spectra information available

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow

Metabolism

No metabolism information available

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