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
- 182.175
- Monoisotopic Mass
- 182.057908802
- 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)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 66.75999999999999
- Refractivity
- 45.8097
- Polarizability
- 17.727249614924453
- 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
- PeakForestCompound
- 000479
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Taxonomy as Metabolite
- Metabolite Family
- (Poly)phenol metabolites
- Metabolite Class
- Phenolic acid metabolites
- Metabolite Sub-class
- Phenylacetic acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Rutin | Polyphenols | Flavonoids | Flavonols | Show Food Phytochemical |
| Quercetin | Polyphenols | Flavonoids | Flavonols | Show Food Phytochemical |
| Cocoa Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Green tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Virgin olive oil Secoiridoids | Not Available | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Methoxyphenols
- Direct Parent Name
- Methoxyphenols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
- External Descriptor Annotations
- ["monocarboxylic acid", "monomethoxybenzene", "phenols"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound"]
Spectra from Phytohub
Food Sources
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found