Showing Compound 4-Hydroxyphenyl-2-propionic acid (FDB029844)

Record Information

Version

1.0

Creation date

2012-01-13 17:26:06 UTC

Update date

2018-05-28 20:05:19 UTC

Primary ID

FDB029844

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Hydroxyphenyl-2-propionic acid

Description

4-Hydroxyphenyl-2-propionic acid, also known as 2-hppa CPD or 4-hydroxy-α-methylbenzeneacetic acid, 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. Based on a literature review very few articles have been published on 4-Hydroxyphenyl-2-propionic acid.

CAS Number

938-96-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-(4-Hydroxyphenyl)propanoic acid	HMDB
2-(4-Hydroxyphenyl)propionic acid	HMDB
2-(p-Hydroxyphenyl)-propionic acid	HMDB
2-HPPA CPD	HMDB
4-Hydroxy-α-methylbenzeneacetic acid	HMDB
4-Hydroxyhydratropic acid	HMDB
4-Hydroxyphenyl-2-propionate	Generator
Methyl 4-hydroxyphenylacetic acid	HMDB

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.84 g/L	ALOGPS
logP	1.52	ALOGPS
logP	1.85	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	-6	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	2	ChemAxon
Refractivity	43.92 m³·mol⁻¹	ChemAxon
Polarizability	16.77 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

C9H10O3

IUPAC name

2-(4-hydroxyphenyl)propanoic acid

InChI Identifier

InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)

InChI Key

ZHMMPVANGNPCBW-UHFFFAOYSA-N

Isomeric SMILES

CC(C(O)=O)C1=CC=C(O)C=C1

Average Molecular Weight

166.1739

Monoisotopic Molecular Weight

166.062994186

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

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:1868 )

Ontology

Disposition

Source:

Food

Biological:

Plant

Biological location:

Biofluid and excreta:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

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

Type	Description	Splash Key	View
Predicted GC-MS	4-Hydroxyphenyl-2-propionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-4900000000-e57ad67ceeefc0162be2	Spectrum
Predicted GC-MS	4-Hydroxyphenyl-2-propionic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00g3-9640000000-3de19c58f9e40303ed0f	Spectrum
Predicted GC-MS	4-Hydroxyphenyl-2-propionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-0900000000-0d1c1fd48877d2f30057	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-01b9-2900000000-0e20fe3cb14a45fb328f	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-4900000000-9945b825ae4cd1e9e158	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00kf-9700000000-b25269bd8454951950fb	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9200000000-7284c76e93a8edba4eae	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9400000000-12fe471e799b97235adb	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-014i-3900000000-17f695af01e19cdbf4ac	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-01b9-1900000000-9f66de1879e0b19978c9	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-0900000000-234abc35f0b9f45adbd2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006t-1900000000-a44e00b2e6f6e3490e2e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fxy-9700000000-0a97f98fd80379ea6898	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-3de25720a4f194f0da7d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xr-0900000000-f5c493ba5fa35fca91a8	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9400000000-47e0704f057baaa82a6a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01b9-0900000000-53d480b3d16086df53ea	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-8900000000-01950ade186182232219	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9700000000-052ca9a80507cd836161	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1900000000-a5e3783e63935aa6da35	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-6900000000-c358ae72c73ee60a7945	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00or-9100000000-3daa5e359535bef6a558	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

92601

ChEMBL ID

Not Available

KEGG Compound ID

C03080

Pubchem Compound ID

102526

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41683

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

978

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

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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 4-Hydroxyphenyl-2-propionic acid (FDB029844)

Structure for FDB029844 (4-Hydroxyphenyl-2-propionic acid)