Caftaric acid
precursor
Showing entry for Caftaric acid
Identification
- PhytoHub ID
- PHUB000580
- Name
- Caftaric acid
- Systematic Name
- Not Available
- Synonyms
- 2-O-Caffeoyltartaric acid
- CAS Number
- Not Available
- Average Mass
- 312.23
- Monoisotopic Mass
- 312.048131966
- Chemical Formula
- C13H12O9
- IUPAC Name
- 2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid
- InChI Key
- SWGKAHCIOQPKFW-DUXPYHPUSA-N
- InChI Identifier
InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+
- SMILES
[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC(C(O)C(O)=O)C(O)=O
- Structure
Structure for Caftaric acid
Calculated Properties
- Solubility (ALOGPS)
- 8.16e-01 g/l
- LogS (ALOGPS)
- -2.58
- LogP (ALOGPS)
- 1.68
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 7
- Polar Surface Area
- 161.59
- Refractivity
- 69.7429
- Polarizability
- 28.176817437799713
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.3456129955412335
- pKa (strongest acidic)
- 2.9580286110976193
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
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 | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show | |
| Grape juice | Beverages, Non-alcoholic | Publications | Show | |
| Grape wine | Beverages, Alcoholic | Publications | Show | |
| Lettuce | Vegetables, Leaf vegetables | Publications | Show | |
| Red wine | Beverages, Alcoholic | Publications | Show | |
| Spinach | Vegetables, Leaf vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caftaric acid | Benzoic acid | Not Available | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C7H6O2 | 122.036779433 | ||||
| Caftaric acid | 3-(3'-Hydroxyphenyl)propionic acid | Not Available | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C9H10O3 | 166.062994182 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|