ChemFOnt: Showing chemical card for (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid (CFc000014708)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:03:32 UTC

Chemfont ID

CFc000014708

Molecule Identification

Common Name

(±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid

Definition

(S)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid is found in herbs and spices. (S)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid is a constituent of the pollen of Crocus sativus (saffron).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(±)-2-hydroxy-3-(2-hydroxyphenyl)propanoate	Generator
2-Hydroxy-3-(2-hydroxyphenyl)propanoate	HMDB

Chemical Formula

C₉H₁₀O₄

Average Molecular Weight

182.1733

Monoisotopic Molecular Weight

182.057908808

IUPAC Name

2-hydroxy-3-(2-hydroxyphenyl)propanoic acid

Traditional Name

2-hydroxy-3-(2-hydroxyphenyl)propanoic acid

CAS Registry Number

None

SMILES

OC(CC1=C(O)C=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C9H10O4/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)

InChI Key

HXQBZGMVGIDZAJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alpha-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033624)
Cytoplasm (HMDB: HMDB0033624)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033624)

Source

Exogenous

Exogenous (HMDB: HMDB0033624)

Food

Food (HMDB: HMDB0033624)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033624)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033624)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.83 g/L	ALOGPS
logP	0.9	ALOGPS
logP	0.88	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.44 m³·mol⁻¹	ChemAxon
Polarizability	17.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0033624

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011712

KNApSAcK ID

Not Available

Chemspider ID

2341107

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3083977

PDB ID

Not Available

ChEBI ID

173247

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid (CFc000014708)

MOL for CFc000014708 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid)

3D MOL for CFc000014708 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid)

3D SDF for CFc000014708 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid)

3D-SDF for CFc000014708 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid)

PDB for CFc000014708 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid)

3D PDB for CFc000014708 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid)

SMILES for CFc000014708 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid)

INCHI for CFc000014708 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid)

Structure for CFc000014708 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid)

3D Structure for CFc000014708 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid)