Gentisic acid
precursor
Showing entry for Gentisic acid
Identification
- PhytoHub ID
- PHUB000308
- Name
- Gentisic 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
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
- 37.276
- Polarizability
- 13.777778121056386
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.934430569892133
- pKa (strongest acidic)
- 2.5281776702814094
External Links
- ChEBI
- 58044
- ChEBI
- 17189
- PubChem
- 3469
- Chemistry Dashboard
- DTXSID4060078
- KNApSAcK
- C00002648
- MetaboLights
- MTBLC17189
- Phenol-Explorer
- 416
- FooDB (Compounds)
- FDB000844
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
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
Gentisic acid