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
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
External Links
No external links
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