| Common Name |
3-Hydroxyphenyllactate
| Description |
3-hydroxyphenyllactate is a compound produced by gut (fecal fermentation) of tea or wine
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29232 (3-Hydroxyphenyllactate)
| Synonyms |
Not Available
| Chemical Formlia |
C9H10O4
| Average Molecliar Weight |
182.1733
| Monoisotopic Molecliar Weight |
182.057908808
| IUPAC Name |
2,3-dihydroxy-3-phenylpropanoic acid
| Traditional Name |
2,3-dihydroxy-3-phenylpropanoic acid
| CAS Registry Number |
Not Available
| SMILES |
OC(C(O)C1=CC=CC=C1)C(O)=O
| InChI Identifier |
InChI=1S/C9H10O4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,10-11H,(H,12,13)
| InChI Key |
BNOUUNAFHCJIJD-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Phenylpropanoic acids
| Direct Parent |
Phenylpropanoic acids
| Alternative Parents |
Sugar acids and derivatives
Beta hydroxy acids and derivatives
Monosaccharides
Benzene and substituted derivatives
Alpha hydroxy acids and derivatives
Secondary alcohols
1,2-diols
Monocarboxylic acids and derivatives
Carboxylic acids
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds
Aromatic alcohols
| Substituents |
3-phenylpropanoic-acid
Beta-hydroxy acid
Sugar acid
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Benzenoid
1,2-diol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Aromatic alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Not Available
| Biofunction |
Not Available
| Application |
Not Available
| Cellliar locations |
Not Available
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility23.2 mg/mLALOGPS
logP0.05ALOGPS
logP0.27ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)3.72ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.67 m3·mol-1ChemAxon
Polarizability17.24 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Not Available
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
Not Available
| KNApSAcK ID |
Not Available
| Chemspider ID |
233533
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29232
| Metagene Link |
HMDB29232
| METLIN ID |
Not Available
| PubChem Compound |
265740
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Amcasertib
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 25825490
