precursor

Showing entry for 3,5-Diferuloylquinic acid

Identification

PhytoHub ID
PHUB000529
Name
3,5-Diferuloylquinic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
544.509
Monoisotopic Mass
544.158076342
Chemical Formula
C27H28O12
IUPAC Name
1,4-dihydroxy-3,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid
InChI Key
MOMSOBSYYRIFOP-NXZHAISVSA-N
InChI Identifier
InChI=1S/C27H28O12/c1-36-19-11-15(3-7-17(19)28)5-9-23(30)38-21-13-27(35,26(33)34)14-22(25(21)32)39-24(31)10-6-16-4-8-18(29)20(12-16)37-2/h3-12,21-22,25,28-29,32,35H,13-14H2,1-2H3,(H,33,34)/b9-5+,10-6+
SMILES
COC1=CC(\C=C\C(=O)OC2CC(O)(CC(OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)C2O)C(O)=O)=CC=C1O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
5.42e-02 g/l
LogS (ALOGPS)
-4.00
LogP (ALOGPS)
2.65
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
11
Polar Surface Area
189.27999999999997
Refractivity
135.7288
Polarizability
54.50726298053816
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6040694695270155
pKa (strongest acidic)
3.271224540601231
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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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