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
MOLSDF3D-SDFPDBSMILESInChI View 3D 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
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Spectra

Record IDSourceDescriptionView
JP011792MassBankEI-B Spectrum - -, [M]+*View Spectra
KO001003MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO001004MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO001005MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO001006MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO001007MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
PS095907ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS095908ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS095909ReSpectN/A Spectrum - 30, [M-H]-View Spectra
WA000472MassBankLC-ESI-Q Spectrum - -, unspecifiedView Spectra
WA000473MassBankLC-ESI-Q Spectrum - -, unspecifiedView Spectra
WA000474MassBankLC-ESI-Q Spectrum - -, unspecifiedView Spectra
WA000475MassBankLC-ESI-Q Spectrum - -, unspecifiedView Spectra

Food Sources

NameGroup
American cranberryFruit, Berries PublicationsShow

Metabolism

No metabolism information available

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