metabolite

Showing entry for 3-(4'-Hydroxy-3'-methoxyphenyl)pyruvic acid

Identification

PhytoHub ID
PHUB001153
Name
3-(4'-Hydroxy-3'-methoxyphenyl)pyruvic acid
Systematic Name
Not Available
Synonyms
  • 3-methoxy-4-hydroxyphenylpyruvic acid
  • 4-hydroxy-3-methoxyphenylpyruvic acid
  • vanilpyruvic acid
CAS Number
1081-71-6
Average Mass
210.185
Monoisotopic Mass
210.052823422
Chemical Formula
C10H10O5
IUPAC Name
3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoic acid
InChI Key
YGQHQTMRZPHIBB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)
SMILES
COC1=C(O)C=CC(CC(=O)C(O)=O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.30e+00 g/l
LogS (ALOGPS)
-2.21
LogP (ALOGPS)
1.36
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
83.83000000000001
Refractivity
51.15570000000001
Polarizability
19.52722595504408
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.892288896643812
pKa (strongest acidic)
2.7287034070532514
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Miscellaneous phenolic acid metabolites

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Phenylpyruvic acid derivatives
Direct Parent Name
Phenylpyruvic acid derivatives
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Alpha-hydroxy ketones", "Alpha-keto acids and derivatives", "Anisoles", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Phenylpropanoic acids"]
External Descriptor Annotations
["a small molecule"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Alkyl aryl ether", "Alpha-hydroxy ketone", "Alpha-keto acid", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Keto acid", "Ketone", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Phenylpyruvate"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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