Gentisic acid
precursor
Showing entry for Gentisic acid
Identification
- PhytoHub ID
- PHUB000308
- Name
- Gentisic acid
- Systematic Name
- 2,5-dihydroxybenzoic acid
- Synonyms
- 2,5-Dihydroxybenzoic acid
- 5-Hydroxy-salicylic acid
- hydroquinone carboxylic acid
- CAS Number
- 490-79-9
- Average Mass
- 154.121
- Monoisotopic Mass
- 154.026608673
- Chemical Formula
- C7H6O4
- IUPAC Name
- 2,5-dihydroxybenzoic acid
- InChI Key
- WXTMDXOMEHJXQO-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
- SMILES
OC(=O)C1=C(O)C=CC(O)=C1
- Structure
Structure for Gentisic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.23e+01 g/l
- LogS (ALOGPS)
- -1.10
- LogP (ALOGPS)
- 1.23
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 1
- Polar Surface Area
- 77.76
- Refractivity
- 37.275999999999996
- Polarizability
- 13.769996529353268
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.9344305698921325
- pKa (strongest acidic)
- 2.528177670281407
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 58044
- ChEBI
- 17189
- PubChem
- 3469
- Chemistry Dashboard
- DTXSID4060078
- KNApSAcK
- C00002648
- MetaboLights
- MTBLC17189
- Phenol-Explorer
- 416
- FooDB (Compounds)
- FDB000844
Taxonomy as Precursor
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Benzoic and hippuric acids
Taxonomy as Metabolite
- Metabolite Family
- Not Available
- Metabolite Class
- Not Available
- Metabolite Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Benzoic acids and derivatives
- Direct Parent Name
- Hydroxybenzoic acid derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Hydroquinones", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds", "Salicylic acids", "Vinylogous acids"]
- External Descriptor Annotations
- ["dihydroxybenzoic acid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Dihydroxybenzoic acid", "Hydrocarbon derivative", "Hydroquinone", "Hydroxybenzoic acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Salicylic acid", "Salicylic acid or derivatives", "Vinylogous acid"]
Spectra
| Record ID | Source | Description | View |
|---|---|---|---|
| GLS00108 | MassBank | EI-B Spectrum - -, unspecified | View Spectra |
| JP010785 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| KO000574 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
| KO000575 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
| KO000576 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
| KO000577 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
| KO000578 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
| OUF00239 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
| PR100383 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100832 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PS095201 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS095207 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
| PS095208 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
| PS095209 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
| WA000502 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
| WA000503 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
| WA000504 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
| WA000505 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
Food Sources
No food source information available
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No inter-individual variations available