1,4-O-Dicaffeoylquinic acid
precursor
Showing entry for 1,4-O-Dicaffeoylquinic acid
Identification
- PhytoHub ID
- PHUB002635
- Name
- 1,4-O-Dicaffeoylquinic acid
- Systematic Name
- Not Available
- Synonyms
- 1,4-Bis(3,4-dihydroxycinnamoyl)quinic acid
- CAS Number
- 1182-34-9
- Average Mass
- 516.455
- Monoisotopic Mass
- 516.126776213
- Chemical Formula
- C25H24O12
- IUPAC Name
- Not Available
- InChI Key
- IYXQRCXQQWUFQV-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)
- SMILES
OC1CC(CC(O)C1OC(=O)\C=C/c1ccc(O)c(O)c1)(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O
- Structure
Structure for 1,4-O-Dicaffeoylquinic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.35e-01 g/l
- LogS (ALOGPS)
- -3.58
- LogP (ALOGPS)
- 2.06
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Globe artichoke | Vegetables, Other vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available