precursor metabolite

Showing entry for Homovanillic acid

Identification

PhytoHub ID
PHUB000617
Name
Homovanillic acid
Systematic Name
4'-hydroxy-3'-methoxyphenylacetic acid
Synonyms
  • (4-Hydroxy-3-methoxyphenyl)acetic acid
  • 3-Methoxy-4-hydroxyphenylacetate
  • 3-Methoxy-4-hydroxyphenylacetic acid
  • 3'-Methoxy-4'-hydroxyphenylacetic acid
  • 4-hydroxy-3-methoxyphanylethanoic acid
  • 4-Hydroxy-3-methoxyphenylacetic acid
CAS Number
306-08-1
Average Mass
182.175
Monoisotopic Mass
182.057908802
Chemical Formula
C9H10O4
IUPAC Name
homovanillic acid
InChI Key
QRMZSPFSDQBLIX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
SMILES
COC1=CC(CC(O)=O)=CC=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.72e+00 g/l
LogS (ALOGPS)
-1.83
LogP (ALOGPS)
1.02
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
66.76
Refractivity
45.8097
Polarizability
17.727249614926905
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.892538176084046
pKa (strongest acidic)
3.7448569898637887
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
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Phenylacetic acids

Taxonomy as Metabolite

Metabolite Family
Not Available
Metabolite Class
Not Available
Metabolite Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Precursor
RutinPolyphenolsFlavonoidsFlavonolsShow Precursor
QuercetinPolyphenolsFlavonoidsFlavonolsShow Precursor

Spectra

Record IDSourceDescriptionView
GLS00077MassBankEI-B Spectrum - -, unspecifiedView Spectra
JP004522MassBankEI-B Spectrum - -, [M]+*View Spectra
KO001071MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO001072MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO001073MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO001074MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO001075MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
OUF00354MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PS098801ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS098803ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS098807ReSpectN/A Spectrum - 10, [M-H]-View Spectra

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Orange flavanones Homovanillic acidhumanurinegut microbiota metaboliteNot AvailableNot AvailableC9H10O4182.057908802 Publications
Rutin Homovanillic acidhumanurinegut microbiota metaboliteNot AvailableNot AvailableC9H10O4182.057908802 Publications
Quercetin Homovanillic acidhumanurinegut microbiota metaboliteNot AvailableNot AvailableC9H10O4182.057908802 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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