Showing chemical card for (R)-3-Hydroxy-5-phenylpentanoic acid (CFc000012703)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:00:51 UTC

Chemfont ID

CFc000012703

Molecule Identification

Common Name

(R)-3-Hydroxy-5-phenylpentanoic acid

Definition

(R)-3-Hydroxy-5-phenylpentanoic acid is isolated from the leaves of Populus balsamifera (balsam poplar

Structure

MOL SDF PDB SMILES InChI

SMILES for CFc000012703 ((R)-3-Hydroxy-5-phenylpentanoic acid)

OC(CCC1=CC=CC=C1)CC(O)=O

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INCHI for CFc000012703 ((R)-3-Hydroxy-5-phenylpentanoic acid)

InChI=1S/C11H14O3/c12-10(8-11(13)14)7-6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)

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Structure for CFc000012703 ((R)-3-Hydroxy-5-phenylpentanoic acid)

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3D Structure for CFc000012703 ((R)-3-Hydroxy-5-phenylpentanoic acid)

Synonyms

Value	Source
(R)-3-Hydroxy-5-phenylpentanoate	Generator
3-Hydroxy-5-phenylpentanoate	HMDB

Chemical Formula

C₁₁H₁₄O₃

Average Molecular Weight

194.2271

Monoisotopic Molecular Weight

194.094294314

IUPAC Name

3-hydroxy-5-phenylpentanoic acid

Traditional Name

3-hydroxy-5-phenylpentanoic acid

CAS Registry Number

21080-41-1

SMILES

OC(CCC1=CC=CC=C1)CC(O)=O

InChI Identifier

InChI=1S/C11H14O3/c12-10(8-11(13)14)7-6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)

InChI Key

IMMRMPAXYUIDLR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Medium-chain fatty acids
Hydroxy fatty acids
Beta hydroxy acids and derivatives
Benzene and substituted derivatives
Secondary alcohols
Monocarboxylic acids and derivatives
Carboxylic acids
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Benzenoid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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: HMDB0031517)
Cytoplasm (HMDB: HMDB0031517)

Source

Endogenous

Endogenous (HMDB: HMDB0031517)

Exogenous

Food

Food (HMDB: HMDB0031517)

Exogenous (HMDB: HMDB0031517)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.03 g/L	ALOGPS
logP	1.36	ALOGPS
logP	1.71	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	52.68 m³·mol⁻¹	ChemAxon
Polarizability	20.86 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

HMDB0031517

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008111

KNApSAcK ID

Not Available

Chemspider ID

9281369

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11106233

PDB ID

Not Available

ChEBI ID

172435

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (R)-3-Hydroxy-5-phenylpentanoic acid (CFc000012703)

MOL for CFc000012703 ((R)-3-Hydroxy-5-phenylpentanoic acid)

3D MOL for CFc000012703 ((R)-3-Hydroxy-5-phenylpentanoic acid)

3D SDF for CFc000012703 ((R)-3-Hydroxy-5-phenylpentanoic acid)

3D-SDF for CFc000012703 ((R)-3-Hydroxy-5-phenylpentanoic acid)

PDB for CFc000012703 ((R)-3-Hydroxy-5-phenylpentanoic acid)

3D PDB for CFc000012703 ((R)-3-Hydroxy-5-phenylpentanoic acid)

SMILES for CFc000012703 ((R)-3-Hydroxy-5-phenylpentanoic acid)

INCHI for CFc000012703 ((R)-3-Hydroxy-5-phenylpentanoic acid)

Structure for CFc000012703 ((R)-3-Hydroxy-5-phenylpentanoic acid)

3D Structure for CFc000012703 ((R)-3-Hydroxy-5-phenylpentanoic acid)