Homovanillic acid
precursor
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
- 182.1733
- Monoisotopic Mass
- 182.057908808
- Chemical Formula
- C9H10O4
- IUPAC Name
- 2-(4-hydroxy-3-methoxyphenyl)acetic 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
Structure for Homovanillic acid
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
External Links
- ChEBI
- 545959
- PubChem
- 1738
- Chemistry Dashboard
- DTXSID5059791
- KNApSAcK
- C00029504
- MetaboLights
- MTBLC545959
- Phenol-Explorer
- 574
- FooDB (Compounds)
- FDB001783
- mzCloud
- 1296
Taxonomy
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Phenylacetic acids
Spectra
| Record ID | Source | Description | View |
|---|---|---|---|
| GLS00077 | MassBank | EI-B Spectrum - -, unspecified | View Spectra |
| JP004522 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| KO001071 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
| KO001072 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
| KO001073 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
| KO001074 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
| KO001075 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
| OUF00354 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
| PS098801 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS098803 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS098807 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Olive, black | Fruit, Drupes | Publications | Show | |
| Olive, green | Fruit, Drupes | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|
| Orange flavanones | Homovanillic acid | human | urine | C9H10O4 | 182.057908808 | Publications | ||
| Rutin | Homovanillic acid | human | urine | C9H10O4 | 182.057908808 | Publications | ||
| Quercetin | Homovanillic acid | human | urine | C9H10O4 | 182.057908808 | Publications |