precursor metabolite

Showing entry for 4-Hydroxybenzoic acid

Identification

PhytoHub ID
PHUB000295
Name
4-Hydroxybenzoic acid
Synonyms
  • 4-Hydroxybenzenecarboxylic acid
  • p-Hydroxybenzoic acid
CAS Number
99-96-7
Average Mass
138.122
Monoisotopic Mass
138.031694053
Chemical Formula
C7H6O3
IUPAC Name
P-hydroxybenzoic acid
InChI Key
FJKROLUGYXJWQN-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
SMILES
OC(=O)C1=CC=C(O)C=C1
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
1.19e+01 g/l
LogS (ALOGPS)
-1.06
LogP (ALOGPS)
1.58
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
57.53
Refractivity
35.2951
Polarizability
12.939727468110405
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.063011046171021
pKa (strongest acidic)
4.379964053135935
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Spectra

Record IDSourceDescriptionView
GLS00140MassBankEI-B Spectrum - -, unspecifiedView Spectra
JP003521MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008414MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009473MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010315MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010824MassBankEI-B Spectrum - -, [M]+*View Spectra
KO000963MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO000964MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO000965MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO000966MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO000967MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
KZ000178MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
ML001751MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra
OUF00425MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR010226MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR100187MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100417MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100596MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS032107ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS032108ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS104007ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS104008ReSpectN/A Spectrum - 20, [M-H]-View Spectra

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Cyanidin 3-O-glucoside 4-Hydroxybenzoic acidhumanfaeces, urineC7H6O3138.031694053 Publications
Orange flavanones 4-Hydroxybenzoic acidhumanurine (minor)C7H6O3138.031694053 Publications
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