precursor
Showing entry for Salicylic acid
Identification
- PhytoHub ID
- PHUB000312
- Name
- Salicylic acid
- Synonyms
- 2-Hydroxybenzoic acid
- o-Hydroxybenzoic acid
- CAS Number
- Not Available
- Average Mass
- 138.122
- Monoisotopic Mass
- 138.031694053
- Chemical Formula
- C7H6O3
- IUPAC Name
- salicylic
- InChI Key
- YGSDEFSMJLZEOE-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
- SMILES
OC(=O)C1=CC=CC=C1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.13e+01 g/l
- LogS (ALOGPS)
- -1.09
- LogP (ALOGPS)
- 1.96
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 57.53
- Refractivity
- 35.2951
- Polarizability
- 12.814587378025518
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.285929432184692
- pKa (strongest acidic)
- 2.7897391795725692
External Links
- ChEBI
- 16914
- ChEBI
- 30762
- PubChem
- 338
- Chemistry Dashboard
- DTXSID7026368
- KNApSAcK
- C00000206
- MetaboLights
- MTBLC16914
- Phenol-Explorer
- 428
- Exposome Explorer
- 1487
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Spectra
Record ID | Source | Description | View |
---|---|---|---|
JP011792 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
KO001003 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
KO001004 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
KO001005 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
KO001006 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
KO001007 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
PS095907 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
PS095908 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
PS095909 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
WA000472 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
WA000473 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
WA000474 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
WA000475 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
American cranberry | Fruit, Berries | Publications | Show |
Metabolism
No metabolism information available