precursor
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
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
- 12.939727468110942
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.063011046171021
- pKa (strongest acidic)
- 4.379964053135935
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Spectra
Record ID | Source | Description | View |
---|---|---|---|
GLS00140 | MassBank | EI-B Spectrum - -, unspecified | View Spectra |
JP003521 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP008414 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP009473 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP010315 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP010824 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
KO000963 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
KO000964 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
KO000965 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
KO000966 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
KO000967 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
KZ000178 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
ML001751 | MassBank | LC-ESI-ITFT Spectrum - 50 % (nominal), unspecified | View Spectra |
OUF00425 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
PR010226 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
PR100187 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PR100417 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PR100596 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PS032107 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
PS032108 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
PS104007 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
PS104008 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
American cranberry | Fruit, Berries | Publications | Show | |
Beer | Beverages, Alcoholic | Publications | Show | |
Carrot | Vegetables, Root vegetables | Publications | Show | |
European cranberry | Fruit, Berries | Publications | Show | |
Olive, black | Fruit, Drupes | Publications | Show | |
Olive, green | Fruit, Drupes | Publications | Show | |
Strawberry | Fruit, Berries | Publications | Show |
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Cyanidin 3-O-glucoside | 4-Hydroxybenzoic acid | human | faeces, urine | C7H6O3 | 138.031694053 | Publications | ||
Orange flavanones | 4-Hydroxybenzoic acid | human | urine (minor) | C7H6O3 | 138.031694053 | Publications | ||
Caffeic acid | 4-Hydroxybenzoic acid | human | Not Available | C7H6O3 | 138.031694053 | Publications | ||
Coumaric acid (p-) | 4-Hydroxybenzoic acid | human | urine | C7H6O3 | 138.031694053 | Publications | ||
Ferulic acid | 4-Hydroxybenzoic acid | human | plasma, urine | C7H6O3 | 138.031694053 | Publications |