precursor

Showing entry for 3,4-Diferuloylquinic acid

Identification

PhytoHub ID
PHUB000526
Name
3,4-Diferuloylquinic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
544.509
Monoisotopic Mass
544.158076342
Chemical Formula
C27H28O12
IUPAC Name
1,3-dihydroxy-4,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid
InChI Key
WCIDSNIXNCYSPH-NXZHAISVSA-N
InChI Identifier
InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(35,26(33)34)13-19(30)25(22)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,35H,13-14H2,1-2H3,(H,33,34)/b9-5+,10-6+
SMILES
COC1=CC(\C=C\C(=O)OC2CC(O)(CC(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)=CC=C1O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
5.63e-02 g/l
LogS (ALOGPS)
-3.99
LogP (ALOGPS)
2.67
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
11
Polar Surface Area
189.27999999999997
Refractivity
135.7288
Polarizability
53.294000965942814
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.246879196378373
pKa (strongest acidic)
3.308323347044816
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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