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-DUXPYHPUNA-N
InChI Identifier
InChI=1/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

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 Precursor

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra

No spectra information available

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow
Grape juiceBeverages, Non-alcoholic PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow
LettuceVegetables, Leaf vegetables PublicationsShow
Red wineBeverages, Alcoholic PublicationsShow
SpinachVegetables, Leaf vegetables PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Caftaric acid 3-(3'-Hydroxyphenyl)propionic acidNot AvailableNot Availablegut microbiota metaboliteNot AvailableNot AvailableC9H10O3166.062994182 Publications
Caftaric acid Benzoic acidNot AvailableNot Availablegut microbiota metaboliteNot AvailableNot AvailableC7H6O2122.036779433

Inter-Individual Variations Metabolism

No inter-individual variations available

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