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
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 Phytohub
Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
---|---|---|---|---|---|---|
GC-MS | EI-B | instrument=HITACHI M-52 | positive | Not Available | View Spectrum | |
GC-MS | EI-B | instrument=SHIMADZU QP-1000EX | positive | Not Available | View Spectrum | |
GC-MS | EI-B | instrument=HITACHI M-52 | positive | Not Available | View Spectrum | |
GC-MS | EI-B | instrument=SHIMADZU QP-1000EX | positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: COC1=CC=C(C(=O)O[Si](C)(C)C)C=C1OC) | Positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
LC-MS/MS | Linear Ion Trap | instrument=Thermo Finnigan LTQ | negative | V | View Spectrum | |
LC-MS/MS | Linear Ion Trap | instrument=Thermo Finnigan LTQ | negative | V | View Spectrum | |
LC-MS/MS | LC-ESI-QFT | Thermo Fisher Scientific Q-Exactive HF | Negative | 35V | View Spectrum | |
LC-MS/MS | LC-ESI-QFT | Thermo Fisher Scientific Q-Exactive HF | Negative | 45V | View Spectrum | |
LC-MS/MS | LC-ESI-QFT | Thermo Fisher Scientific Q-Exactive HF | Negative | 65V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 40V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 40V | View Spectrum |
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 |
---|