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
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
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