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 Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Ferulic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | 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
- ["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 Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | 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 in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|