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 | Flavan-3-ols | Show Food Phytochemical |
Procyanidin dimer A2 | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Procyanidin dimer B2 | Polyphenols | Flavonoids | Flavan-3-ols | 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 | Flavan-3-ols | 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 Phytohub
Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
---|---|---|---|---|---|---|
GC-MS | GC-MS | Not Available | Not Available | Not Available | View Spectrum | |
GC-MS | EI-B | instrument=HITACHI M-80B | 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)CC1=CC=CC=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: CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC=C1) | Positive | Not Available | View Spectrum | |
LC-MS/MS | EI-B (HITACHI M-80B) | Not Available | Positive | V | View Spectrum | |
LC-MS/MS | LC-ESI-IT | instrument=LTQ XL, Thermo Finnigan | negative | V | View Spectrum | |
LC-MS/MS | Not Available | instrument=Q-Exactive Plus | negative | V | View Spectrum | |
LC-MS/MS | Not Available | Not Available | Positive | 10V | View Spectrum | |
LC-MS/MS | Not Available | Not Available | Positive | 40V | View Spectrum | |
LC-MS/MS | Not Available | Not Available | Negative | 35V | View Spectrum | |
LC-MS/MS | Not Available | Not Available | Positive | 20V | View Spectrum | |
LC-MS/MS | Not Available | Not Available | Negative | 40V | View Spectrum | |
LC-MS/MS | Not Available | Not Available | Negative | 20V | View Spectrum | |
LC-MS/MS | Not Available | Not Available | Negative | 10V | View Spectrum | |
LC-MS/MS | Not Available | Not Available | Negative | 35V | View Spectrum | |
LC-MS/MS | LC-ESI-QFT | Thermo Fisher Scientific Q-Exactive | Negative | 35V | View Spectrum | |
LC-MS/MS | LC-ESI-QFT | Thermo Fisher Scientific Q-Exactive | Negative | 35V | 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 | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 40V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 40V | View Spectrum |
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 | human | urine | gut microbiota metabolite | Not Available | Not Available | <1% | C8H8O2 | 136.052429498 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
---|