p-Hydroxybenzoic acid
precursor
Showing entry for p-Hydroxybenzoic acid
Identification
- PhytoHub ID
- PHUB000295
- Name
- p-Hydroxybenzoic acid
- Systematic Name
- 4-Hydroxybenzoic acid
- Synonyms
- 4-Hydroxybenzene carboxylic acid
- 4-Hydroxybenzoic acid
- p-Hydroxybenzoic acid
- CAS Number
- 99-96-7
- Average Mass
- 138.122
- Monoisotopic Mass
- 138.031694053
- Chemical Formula
- C7H6O3
- IUPAC Name
- 4-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
- 12.938026647621673
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.063011046171022
- pKa (strongest acidic)
- 4.379964053135935
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Taxonomy as Metabolite
- Metabolite Family
- (Poly)phenol metabolites
- Metabolite Class
- Phenolic acid metabolites
- Metabolite Sub-class
- Benzoic and hippuric acids
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
Cyanidin 3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show Food Phytochemical |
Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Coumaric acid (p-) | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Ferulic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Black tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Green tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Benzoic acids and derivatives
- Direct Parent Name
- Hydroxybenzoic acid derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds"]
- External Descriptor Annotations
- ["monohydroxybenzoic acid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Hydroxybenzoic acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol"]
Spectra from Phytohub
Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
---|---|---|---|---|---|---|
GC-MS | GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) | Not Available | Positive | Not Available | View Spectrum | |
GC-MS | GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) | Not Available | Positive | Not Available | View Spectrum | |
GC-MS | GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) | Not Available | Positive | Not Available | View Spectrum | |
GC-MS | GC-MS | Not Available | Not Available | Not Available | View Spectrum | |
GC-MS | EI-B | instrument=HITACHI M-68 | positive | Not Available | View Spectrum | |
GC-MS | EI-B | instrument=HITACHI M-60 | positive | Not Available | View Spectrum | |
GC-MS | EI-B | instrument=HITACHI M-80 | positive | Not Available | View Spectrum | |
GC-MS | EI-B | instrument=HITACHI M-80A | positive | Not Available | View Spectrum | |
GC-MS | EI-B | instrument=JEOL JMS-D-3000 | positive | Not Available | View Spectrum | |
GC-MS | EI-B | instrument=GCMS-2010 Plus, Shimadzu | positive | Not Available | View Spectrum | |
GC-MS | GC-EI-TOF | instrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies | positive | Not Available | View Spectrum | |
GC-MS | GC-EI-TOF | instrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies | positive | Not Available | View Spectrum | |
GC-MS | GC-EI-TOF | instrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies | positive | Not Available | View Spectrum | |
GC-MS | GC-MS | Not Available | Not Available | Not Available | View Spectrum | |
GC-MS | GC-EI-TOF | instrument=Leco Pegasus IV | positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C=C1) | Positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C1=CC=C(O)C=C1) | Positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=C(C(=O)O)C=C1) | Positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C=C1) | Positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C=C1) | Positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1) | Positive | Not Available | View Spectrum | |
LC-MS/MS | Quattro_QQQ | delivery=Flow_Injection analyzer=Triple_Quad | Negative | 10V | View Spectrum | |
LC-MS/MS | Quattro_QQQ | delivery=Flow_Injection analyzer=Triple_Quad | Negative | 25V | View Spectrum | |
LC-MS/MS | Quattro_QQQ | delivery=Flow_Injection analyzer=Triple_Quad | Negative | 40V | View Spectrum | |
LC-MS/MS | EI-B (HITACHI M-68) | Not Available | Positive | V | View Spectrum | |
LC-MS/MS | EI-B (HITACHI M-60) | Not Available | Positive | V | View Spectrum | |
LC-MS/MS | EI-B (HITACHI M-80) | Not Available | Positive | V | View Spectrum | |
LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Not Available | Negative | 10V | View Spectrum | |
LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Not Available | Negative | 20V | View Spectrum | |
LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Not Available | Negative | 30V | View Spectrum | |
LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Not Available | Negative | 40V | View Spectrum | |
LC-MS/MS | LC-ESI-QQ (API3000, Applied Biosystems) | Not Available | Negative | 50V | View Spectrum | |
LC-MS/MS | LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) | Not Available | Positive | V | View Spectrum | |
LC-MS/MS | LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) | Not Available | Positive | V | View Spectrum | |
LC-MS/MS | LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) | Not Available | Negative | V | View Spectrum | |
LC-MS/MS | DI-ESI-qTof | From GNPS Library | Positive | V | View Spectrum | |
LC-MS/MS | LC-ESI-QQ | instrument=API3000, Applied Biosystems | negative | V | View Spectrum | |
LC-MS/MS | LC-ESI-QQ | instrument=API3000, Applied Biosystems | negative | V | View Spectrum | |
LC-MS/MS | LC-ESI-QQ | instrument=API3000, Applied Biosystems | negative | V | View Spectrum | |
LC-MS/MS | LC-ESI-QQ | instrument=API3000, Applied Biosystems | negative | V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum |
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 |
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cyanidin 3-O-glucoside | p-Hydroxybenzoic acid | human | feces, urine | Not Available | Not Available | Not Available | Not Available | C7H6O3 | 138.031694053 | Publications | |||
Orange flavanones | p-Hydroxybenzoic acid | human | urine, urine (minor) | gut microbiota metabolite | Not Available | Not Available | <1% | C7H6O3 | 138.031694053 | Detailed Intervention Studies | Publications | ||
Caffeic acid | p-Hydroxybenzoic acid | human | Not Available | Not Available | Not Available | Not Available | Not Available | C7H6O3 | 138.031694053 | Publications | |||
Coumaric acid (p-) | p-Hydroxybenzoic acid | human | urine | Not Available | Not Available | Not Available | Not Available | C7H6O3 | 138.031694053 | Publications | |||
Ferulic acid | p-Hydroxybenzoic acid | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | C7H6O3 | 138.031694053 | Publications | |||
Black tea Flavan-3-ols | p-Hydroxybenzoic acid | human | urine | gut microbiota metabolite | Not Available | Not Available | <1% | C7H6O3 | 138.031694053 | Detailed Intervention Studies | Publications | ||
Green tea Flavan-3-ols | p-Hydroxybenzoic acid | human | urine | gut microbiota metabolite | Not Available | Not Available | 1-5% | C7H6O3 | 138.031694053 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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