Identification

PhytoHub ID
PHUB000617
Name
Homovanillic 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-methoxyphenylacetic acid
CAS Number
306-08-1
Average Mass
182.1733
Monoisotopic Mass
182.057908808
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

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
17.738134603087865
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.892538176084046
pKa (strongest acidic)
3.7448569898637887
FreewebChemaxon powered

Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Miscellaneous phenolic acids

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

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Orange flavanones Homovanillic acidhumanurineC9H10O4182.057908808 Publications
Rutin Homovanillic acidhumanurineC9H10O4182.057908808 Publications
Quercetin Homovanillic acidhumanurineC9H10O4182.057908808 Publications
Back