Methylvanillate
Showing entry for Methylvanillate
Identification
- PhytoHub ID
- PHUB001282
- Name
- Methylvanillate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 182.175
- Monoisotopic Mass
- 182.057908802
- Chemical Formula
- C9H10O4
- IUPAC Name
- methyl 4-hydroxy-3-methoxybenzoate
- InChI Key
- BVWTXUYLKBHMOX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
- SMILES
COC(=O)C1=CC(OC)=C(O)C=C1
- Structure
Structure for Methylvanillate
Calculated Properties
- Solubility (ALOGPS)
- 3.57e+00 g/l
- LogS (ALOGPS)
- -1.71
- LogP (ALOGPS)
- 2.12
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 3
- Polar Surface Area
- 55.760000000000005
- Refractivity
- 46.527400000000014
- Polarizability
- 18.090554164577163
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.896925778812261
- pKa (strongest acidic)
- 8.99693700044588
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 46477
- PubChem
- 19844
- Chemistry Dashboard
- DTXSID5074345
- KNApSAcK
- C00030768
- MetaboLights
- MTBLC46477
- FooDB (Compounds)
- FDB029771
- PeakForestCompound
- 000798
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Miscellaneous polyphenol metabolites
- Sub-class
- Miscellaneous polyphenol metabolites
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Benzoic acids and derivatives
- Direct Parent Name
- M-methoxybenzoic acids and derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Benzoyl derivatives", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Methyl esters", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "p-Hydroxybenzoic acid alkyl esters"]
- External Descriptor Annotations
- ["aromatic ether", "benzoate ester", "phenols"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzoate ester", "Benzoyl", "Carboxylic acid derivative", "Carboxylic acid ester", "Ether", "Hydrocarbon derivative", "M-methoxybenzoic acid or derivatives", "Methoxybenzene", "Methoxyphenol", "Methyl ester", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Phenol", "Phenol ether", "Phenoxy compound"]
Spectra from Phytohub
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found