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
Similar Structures

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 Online Resources

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

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

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

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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