precursor

Showing entry for Feruloyl tartaric acid

Identification

PhytoHub ID
PHUB000611
Name
Feruloyl tartaric acid
Systematic Name
Not Available
Synonyms
  • Fertaric acid
CAS Number
Not Available
Average Mass
326.257
Monoisotopic Mass
326.063782031
Chemical Formula
C14H14O9
IUPAC Name
(2S,3S)-2-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid
InChI Key
XIWXUSFCUBAMFH-SCBUBVSKSA-N
InChI Identifier
InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3+/t11-,12-/m0/s1
SMILES
COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]([C@H](O)C(O)=O)C(O)=O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.39e-01 g/l
LogS (ALOGPS)
-2.71
LogP (ALOGPS)
1.36
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
8
Polar Surface Area
150.58999999999997
Refractivity
74.2252
Polarizability
29.913459625757298
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.3456129955412335
pKa (strongest acidic)
2.951276504214371
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", "Alkyl aryl ethers", "Alpha hydroxy acids and derivatives", "Anisoles", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acid esters", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monosaccharides", "Organic oxides", "Phenoxy compounds", "Secondary alcohols", "Styrenes", "Sugar acids and derivatives", "Tricarboxylic acids and derivatives"]
External Descriptor Annotations
["aromatic ether", "cinnamate ester", "dicarboxylic acid", "phenols", "tetraric acid derivative"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Alkyl aryl ether", "Alpha,beta-unsaturated carboxylic ester", "Alpha-hydroxy acid", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Cinnamic acid ester", "Coumaric acid or derivatives", "Enoate ester", "Ether", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "Hydroxy acid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "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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