Identification

PhytoHub ID
PHUB000579
Name
Caffeoyl tartaric acid
Systematic Name
Not Available
Synonyms
  • Caftaric acid
CAS Number
Not Available
Average Mass
312.23
Monoisotopic Mass
312.048131966
Chemical Formula
C13H12O9
IUPAC Name
(2S,3S)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid
InChI Key
SWGKAHCIOQPKFW-LOMYTOQZSA-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+/t10-,11-/m0/s1
SMILES
O[C@@H]([C@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)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
27.840608953970378
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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Cinnamic acids and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Hydroxycinnamic acids and derivatives
Direct Parent Name
Coumaric acids and derivatives
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alpha hydroxy acids and derivatives", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Catechols", "Cinnamic acid esters", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Monosaccharides", "Organic oxides", "Secondary alcohols", "Styrenes", "Sugar acids and derivatives", "Tricarboxylic acids and derivatives"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alcohol", "Alpha,beta-unsaturated carboxylic ester", "Alpha-hydroxy acid", "Aromatic homomonocyclic compound", "Benzenoid", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechol", "Cinnamic acid ester", "Coumaric acid or derivatives", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "Hydroxy acid", "Monocyclic benzene moiety", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Secondary alcohol", "Styrene", "Sugar acid", "Tricarboxylic acid or derivatives"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

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

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