precursor
Showing entry for 3-Feruloylquinic acid
Identification
- PhytoHub ID
- PHUB000531
- Name
- 3-Feruloylquinic acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 368.3353
- Monoisotopic Mass
- 368.110732238
- Chemical Formula
- C17H20O9
- IUPAC Name
- 1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid
- InChI Key
- RAGZUCNPTLULOL-HWKANZROSA-N
- InChI Identifier
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+
- SMILES
COC1=C(O)C=CC(\C=C\C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.04e+00 g/l
- LogS (ALOGPS)
- -2.08
- LogP (ALOGPS)
- 0.23
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 6
- Polar Surface Area
- 153.74999999999997
- Refractivity
- 87.71700000000001
- Polarizability
- 35.393016073504825
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.231823980915407
- pKa (strongest acidic)
- 3.3306011433051217
External Links
No external links
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Spectra
Record ID | Source | Description | View |
---|---|---|---|
PM007406 | ReSpect | N/A Spectrum - 35V, [M-H]- | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Apricot | Fruit, Drupes | Publications | Show | |
Coffee | Coffee and coffee products | Publications | Show |
Metabolism
No metabolism information available