Phenylacetic acid
Showing entry for Phenylacetic acid
Identification
- PhytoHub ID
- PHUB001068
- Name
- Phenylacetic acid
- Systematic Name
- Phenylacetic acid
- Synonyms
- 2-Phenylacetic acid
- 2-Phenylethanoate
- phenylethanoic acid
- CAS Number
- 103-82-2
- Average Mass
- 136.15
- Monoisotopic Mass
- 136.052429498
- Chemical Formula
- C8H8O2
- IUPAC Name
- 2-phenylacetic acid
- InChI Key
- WLJVXDMOQOGPHL-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
- SMILES
OC(=O)CC1=CC=CC=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.61e+00 g/l
- LogS (ALOGPS)
- -1.58
- LogP (ALOGPS)
- 1.72
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 37.3
- Refractivity
- 37.3656
- Polarizability
- 13.819167419222504
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 4.546943579612796
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 30745
- PubChem
- 999
- Chemistry Dashboard
- DTXSID2021656
- KNApSAcK
- C00000750
- MetaboLights
- MTBLC30745
- Phenol-Explorer
- 956
- PeakForestCompound
- 000770
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Phenylacetic acids
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
(-)-Epicatechin | Polyphenols | Flavonoids | Flavanols | Show Food Phytochemical |
Procyanidin dimer A2 | Polyphenols | Flavonoids | Flavanols | Show Food Phytochemical |
Procyanidin dimer B2 | Polyphenols | Flavonoids | Flavanols | Show Food Phytochemical |
Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
Black tea Flavan-3-ols | Polyphenols | Flavonoids | Flavanols | Show Food Phytochemical |
Cranberry Flavan-3-ols | Polyphenols | Flavonoids | Flavanols | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Not Available
- Direct Parent Name
- Benzene and substituted derivatives
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["benzenes", "monocarboxylic acid"]
- Substituent Names
- ["Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
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 | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
(-)-Epicatechin | Phenylacetic acid | in vitro (human) | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C8H8O2 | 136.052429498 | Publications | |||
Procyanidin dimer A2 | Phenylacetic acid | in vitro (human) | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C8H8O2 | 136.052429498 | Publications | |||
Procyanidin dimer B2 | Phenylacetic acid | in vitro (human) | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C8H8O2 | 136.052429498 | Publications | |||
Caffeic acid | Phenylacetic acid | human | Not Available | Not Available | Not Available | Not Available | Not Available | C8H8O2 | 136.052429498 | Publications | |||
Orange flavanones | Phenylacetic acid | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C8H8O2 | 136.052429498 | Detailed Intervention Studies | Publications | ||
Black tea Flavan-3-ols | Phenylacetic acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C8H8O2 | 136.052429498 | Detailed Intervention Studies | |||
Cranberry Flavan-3-ols | Phenylacetic acid | human | urine | gut microbiota metabolite | Not Available | Not Available | <1% | C8H8O2 | 136.052429498 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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