Showing Compound (R+)-3-(4-hydroxyphenyl)lactate (FDB030152)

Record Information

Version

1.0

Creation date

2015-05-07 18:42:41 UTC

Update date

2019-11-26 03:21:37 UTC

Primary ID

FDB030152

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(R+)-3-(4-hydroxyphenyl)lactate

Description

(r+)-3-(4-hydroxyphenyl)lactate, also known as (2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoate or P-hydroxyphenyllactic acid, is a member of the class of compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid (r+)-3-(4-hydroxyphenyl)lactate is soluble (in water) and a weakly acidic compound (based on its pKa). (r+)-3-(4-hydroxyphenyl)lactate can be found in a number of food items such as muskmelon, coconut, lemon grass, and kohlrabi, which makes (r+)-3-(4-hydroxyphenyl)lactate a potential biomarker for the consumption of these food products.

CAS Number

Not Available

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
(2R)-2-Hydroxy-3-(4-hydroxyphenyl)propanoate	ChEBI
(2R)-2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid	Generator
(R)-3-(4-Hydroxyphenyl)lactic acid	Generator
(R+)-3-(4-hydroxyphenyl)lactate	MetaCyc
(R+)-3-(4-hydroxyphenyl)lactic acid	Generator
P-Hydroxyphenyllactate	MetaCyc
R(+)-4-Hydroxyphenyllactate	MetaCyc
R(+)-4-Hydroxyphenyllactic acid	MetaCyc

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	47 g/L	ALOGPS
logP	0.4	ALOGPS
logP	0.88	ChemAxon
logS	-0.63	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.99 m³·mol⁻¹	ChemAxon
Polarizability	17.31 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

Chemical Formula

C9H9O4

IUPAC name

4-[(2R)-2-carboxy-2-hydroxyethyl]benzen-1-olate

InChI Identifier

InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1/t8-/m1/s1

InChI Key

JVGVDSSUAVXRDY-MRVPVSSYSA-M

Isomeric SMILES

[H][C@@](O)(CC1=CC=C([O-])C=C1)C(O)=O

Average Molecular Weight

181.168

Monoisotopic Molecular Weight

181.05063235

Classification

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-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic anion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

3-(4-hydroxyphenyl)lactate (CHEBI:10980 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-8d9f446d326d8ebbb9a1	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-0900000000-1100487b36a19d442b1c	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-5900000000-9d25b661bb12771cc730	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound (R+)-3-(4-hydroxyphenyl)lactate (FDB030152)

Structure for FDB030152 ((R+)-3-(4-hydroxyphenyl)lactate)