Isovanillic acid
Showing entry for Isovanillic acid
Identification
- PhytoHub ID
- PHUB001276
- Name
- Isovanillic acid
- Systematic Name
- 3-hydroxy-4-methoxybenzoic acid
- Synonyms
- 3-Hydroxy-4-methoxybenzoic acid
- CAS Number
- 645-08-9
- Average Mass
- 168.148
- Monoisotopic Mass
- 168.042258738
- Chemical Formula
- C8H8O4
- IUPAC Name
- 3-hydroxy-4-methoxybenzoic acid
- InChI Key
- LBKFGYZQBSGRHY-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)
- SMILES
COC1=CC=C(C=C1O)C(O)=O
- Structure
Structure for Isovanillic acid
Calculated Properties
- Solubility (ALOGPS)
- 4.42e+00 g/l
- LogS (ALOGPS)
- -1.58
- LogP (ALOGPS)
- 1.81
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 66.76
- Refractivity
- 41.758300000000006
- Polarizability
- 15.89435978507997
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.911668652620585
- pKa (strongest acidic)
- 4.147477192001137
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 63798
- PubChem
- 12575
- Chemistry Dashboard
- DTXSID40214745
- KNApSAcK
- C00029502
- MetaboLights
- MTBLC63798
- PeakForestCompound
- 000796
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Benzoic and hippuric acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show Food Phytochemical |
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | 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
- P-methoxybenzoic acids and derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Hydroxybenzoic acid derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
- External Descriptor Annotations
- ["methoxybenzoic acid", "monohydroxybenzoic acid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Hydroxybenzoic acid", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-methoxybenzoic acid or derivatives", "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