3'-Hydroxyphenylacetic acid
Showing entry for 3'-Hydroxyphenylacetic acid
Identification
- PhytoHub ID
- PHUB001048
- Name
- 3'-Hydroxyphenylacetic acid
- Systematic Name
- 3'-Hydroxyphenylacetic acid
- Synonyms
- (3-Hydroxyphenyl)acetic acid
- 3-Hydroxyphenylacetic acid
- 3-hydroxyphenylethanoic acid
- CAS Number
- 621-37-4
- Average Mass
- 152.149
- Monoisotopic Mass
- 152.047344118
- Chemical Formula
- C8H8O3
- IUPAC Name
- 2-(3-hydroxyphenyl)acetic acid
- InChI Key
- FVMDYYGIDFPZAX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
- SMILES
OC(=O)CC1=CC(O)=CC=C1
- Structure
Structure for 3'-Hydroxyphenylacetic acid
Calculated Properties
- Solubility (ALOGPS)
- 6.98e+00 g/l
- LogS (ALOGPS)
- -1.34
- LogP (ALOGPS)
- 0.93
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 57.53
- Refractivity
- 39.3465
- Polarizability
- 14.772707021097805
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.965684195856605
- pKa (strongest acidic)
- 3.9988857987295043
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 17445
- PubChem
- 12122
- Chemistry Dashboard
- DTXSID90211148
- MetaboLights
- MTBLC17445
- Phenol-Explorer
- 952
- FooDB (Compounds)
- FDB022047
- mzCloud
- 202
- PeakForestCompound
- 000761
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 |
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Rutin | Polyphenols | Flavonoids | Flavonols | 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
- Phenols
- Super-class
- Benzenoids
- Sub-class
- 1-hydroxy-4-unsubstituted benzenoids
- Direct Parent Name
- 1-hydroxy-4-unsubstituted benzenoids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["monocarboxylic acid", "phenols"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "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 | 3'-Hydroxyphenylacetic acid | in vitro (human) | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C8H8O3 | 152.047344118 | Publications | |||
| Procyanidin dimer A2 | 3'-Hydroxyphenylacetic acid | in vitro (human) | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C8H8O3 | 152.047344118 | Publications | |||
| Procyanidin dimer B2 | 3'-Hydroxyphenylacetic acid | in vitro (human) | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C8H8O3 | 152.047344118 | Publications | |||
| Orange flavanones | 3'-Hydroxyphenylacetic acid | human | plasma, urine | gut microbiota metabolite | 3h-5h | 20-50 nmol/L | 1-5% | C8H8O3 | 152.047344118 | Detailed Intervention Studies | Publications | ||
| Rutin | 3'-Hydroxyphenylacetic acid | human | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C8H8O3 | 152.047344118 | Publications | |||
| Quercetin | 3'-Hydroxyphenylacetic acid | human | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C8H8O3 | 152.047344118 | Publications | |||
| Caffeic acid | 3'-Hydroxyphenylacetic acid | human | Not Available | host metabolism | Not Available | Not Available | Not Available | C8H8O3 | 152.047344118 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available