Benzoic acid
precursor
Showing entry for Benzoic acid
Identification
- PhytoHub ID
- PHUB000297
- Name
- Benzoic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 122.123
- Monoisotopic Mass
- 122.036779433
- Chemical Formula
- C7H6O2
- IUPAC Name
- benzoic acid
- InChI Key
- WPYMKLBDIGXBTP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
- SMILES
OC(=O)C1=CC=CC=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 7.08e+00 g/l
- LogS (ALOGPS)
- -1.24
- LogP (ALOGPS)
- 1.72
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 37.3
- Refractivity
- 33.3142
- Polarizability
- 11.97122123950103
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 4.07523327743486
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 16150
- ChEBI
- 30746
- PubChem
- 243
- Chemistry Dashboard
- DTXSID6020143
- KNApSAcK
- C00000207
- MetaboLights
- MTBLC30746
- Phenol-Explorer
- 427
- FooDB (Compounds)
- FDB008739
- PeakForestCompound
- 000259
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Taxonomy as Metabolite
- Metabolite Family
- Not Available
- Metabolite Class
- Not Available
- Metabolite Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
Procyanidin dimer A2 | Polyphenols | Flavonoids | Flavanols | Show Food Phytochemical |
Caftaric acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
5-O-Caffeoylquinic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Coumaric acid (p-) | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Quercetin | Polyphenols | Flavonoids | Flavonols | Show Food Phytochemical |
Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | 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
- Benzoic acids
- Alternative Parent Names
- ["Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds"]
- External Descriptor Annotations
- ["benzoic acids"]
- Substituent Names
- ["Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]
Spectra from Online Resources
Record ID | Source | Description | View |
---|---|---|---|
GLS00149 | MassBank | EI-B Spectrum - -, unspecified | View Spectra |
JP003197 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP003534 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP004285 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP009208 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP011225 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
KO000319 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
KO000320 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
KO000321 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
KO000322 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
OUF00127 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
PS096901 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
American cranberry | 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 | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Procyanidin dimer A2 | Benzoic acid | in vitro (human) | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C7H6O2 | 122.036779433 | Publications | |||
Caftaric acid | Benzoic acid | Not Available | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C7H6O2 | 122.036779433 | ||||
5-O-Caffeoylquinic acid | Benzoic acid | Not Available | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C7H6O2 | 122.036779433 | ||||
Coumaric acid (p-) | Benzoic acid | human | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C7H6O2 | 122.036779433 | ||||
Quercetin | Benzoic acid | human | plasma, urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C7H6O2 | 122.036779433 | Publications | |||
Caffeic acid | Benzoic acid | human | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C7H6O2 | 122.036779433 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
---|