veratric acid
Showing entry for veratric acid
Identification
- PhytoHub ID
- PHUB001218
- Name
- veratric acid
- Systematic Name
- 3,4-dimethoxybenzoic acid
- Synonyms
- Not Available
- CAS Number
- 93-07-2
- Average Mass
- 182.175
- Monoisotopic Mass
- 182.057908802
- Chemical Formula
- C9H10O4
- IUPAC Name
- 3,4-dimethoxybenzoic acid
- InChI Key
- DAUAQNGYDSHRET-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
- SMILES
COC1=C(OC)C=C(C=C1)C(O)=O
- Structure
Structure for veratric acid
Calculated Properties
- Solubility (ALOGPS)
- 1.64e+00 g/l
- LogS (ALOGPS)
- -2.04
- LogP (ALOGPS)
- 1.52
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 3
- Polar Surface Area
- 55.760000000000005
- Refractivity
- 46.2406
- Polarizability
- 17.908097428369636
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.607325586072669
- pKa (strongest acidic)
- 4.142664045876814
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 296881
- PubChem
- 7121
- Chemistry Dashboard
- DTXSID6059077
- KNApSAcK
- C00029479
- MetaboLights
- MTBLC296881
- Phenol-Explorer
- 419
- FooDB (Compounds)
- FDB000222
- PeakForestCompound
- 000792
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Benzoic and hippuric acids
Taxonomy of its Precursor(s)
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Ferulic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
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
- ["Alkyl aryl ethers", "Anisoles", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Dimethoxybenzenes", "Hydrocarbon derivatives", "M-methoxybenzoic acids and derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
- External Descriptor Annotations
- ["benzoic acids"]
- Substituent Names
- ["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Dimethoxybenzene", "Ether", "Hydrocarbon derivative", "M-methoxybenzoic acid or derivatives", "Methoxybenzene", "Monocarboxylic acid or derivatives", "O-dimethoxybenzene", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-methoxybenzoic acid or derivatives", "Phenol ether", "Phenoxy compound"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Precursor(s)
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ferulic acid | veratric acid | human | plasma, urine | host metabolism | Not Available | Not Available | Not Available | C9H10O4 | 182.057908802 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available