ContaminantDB: Phenyllactic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:13:43 UTC

Update Date

2016-11-09 01:17:22 UTC

Accession Number

CHEM021838

Identification

Common Name

Phenyllactic acid

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2-Hydroxy-2-phenylpropionic acid	ChEBI
2-Phenyllactic acid	ChEBI
alpha-Hydroxy-alpha-methylbenzeneacetic acid	ChEBI
alpha-Hydroxy-alpha-phenylpropionic acid	ChEBI
alpha-Methylmandelic acid	ChEBI
2-Hydroxy-2-phenylpropionate	Generator
2-Phenyllactate	Generator
a-Hydroxy-a-methylbenzeneacetate	Generator
a-Hydroxy-a-methylbenzeneacetic acid	Generator
alpha-Hydroxy-alpha-methylbenzeneacetate	Generator
Α-hydroxy-α-methylbenzeneacetate	Generator
Α-hydroxy-α-methylbenzeneacetic acid	Generator
a-Hydroxy-a-phenylpropionate	Generator
a-Hydroxy-a-phenylpropionic acid	Generator
alpha-Hydroxy-alpha-phenylpropionate	Generator
Α-hydroxy-α-phenylpropionate	Generator
Α-hydroxy-α-phenylpropionic acid	Generator
a-Methylmandelate	Generator
a-Methylmandelic acid	Generator
alpha-Methylmandelate	Generator
Α-methylmandelate	Generator
Α-methylmandelic acid	Generator
Phenyllactate	Generator
Atrolactic acid, (+-)-isomer	MeSH
Hydroxyphenylpropionic acid	MeSH
Atrolactic acid	MeSH
Atrolactic acid monosodium salt, (S)-isomer	MeSH
HMMA	MeSH
Hydroxymethylmandelic acid	MeSH
2-Hydroxy-3-phenylpropionic acid	ChEBI
beta-Phenyllactic acid	ChEBI
DL-3-Phenyllactic acid	ChEBI
DL-beta-Phenyllactic acid	ChEBI
2-Hydroxy-3-phenylpropionate	Generator
b-Phenyllactate	Generator
b-Phenyllactic acid	Generator
beta-Phenyllactate	Generator
β-phenyllactate	Generator
β-phenyllactic acid	Generator
DL-3-Phenyllactate	Generator
DL-b-Phenyllactate	Generator
DL-b-Phenyllactic acid	Generator
DL-beta-Phenyllactate	Generator
DL-β-phenyllactate	Generator
DL-β-phenyllactic acid	Generator
3-Phenyllactic acid	MeSH, HMDB
3-Phenyllactic acid, monosodium salt	MeSH, HMDB
3-Phenyllactate	MeSH, Generator, HMDB
3-Phenyllactic acid, calcium salt	MeSH, HMDB
3-Phenyllactic acid, (D)-isomer	MeSH, HMDB
3-Phenyllactic acid, (DL)-isomer	MeSH, HMDB
3-Phenyllactic acid, (L)-isomer	MeSH, HMDB
2-Hydroxy-3-(phenyl)propanoic acid	HMDB
3-(Phenyl)-2-hydroxypropanoic acid	HMDB

Chemical Formula

C₉H₁₀O₃

Average Molecular Mass

166.174 g/mol

Monoisotopic Mass

166.063 g/mol

CAS Registry Number

828-01-3

IUPAC Name

2-hydroxy-3-phenylpropanoic acid

Traditional Name

β-phenyllactic acid

SMILES

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

InChI Identifier

InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)

InChI Key

VOXXWSYKYCBWHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Hydroxy acid
Monocyclic benzene moiety
Alpha-hydroxy acid
Tertiary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

2-hydroxy monocarboxylic acid (CHEBI:50392 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	9.8 g/L	ALOGPS
logP	0.84	ALOGPS
logP	1.18	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-3.8	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	3	ChemAxon
Refractivity	43.46 m³·mol⁻¹	ChemAxon
Polarizability	16.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0006-2930000000-9c44eea65a6e20c158ee	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0006-2930000000-9c44eea65a6e20c158ee	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0007-1910000000-1c581a4eacd9a7f2036f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-750e52d0df9e2b90be09	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-006x-9540000000-c06e2865c7cf1c780f11	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-014i-0900000000-cfbc3d9f0107a37ad7f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-00kb-1900000000-e1937415e710a88af8db	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-0v4i-4900000000-f7887dfe1f265bcf46ba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-0v4i-6900000000-7df2fcf2f9b049e4c39f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-0v00-6900000000-992cb5008b3e748b7e66	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-0900000000-cfbc3d9f0107a37ad7f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00kb-1900000000-a9ac61820c9f5278e2ba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0v4i-4900000000-5e5e2d29a299435f9b35	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0v4i-6900000000-7df2fcf2f9b049e4c39f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0v00-6900000000-992cb5008b3e748b7e66	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , negative	splash10-0002-0900000000-8940947cbb9a8e6253ee	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-00si-9600000000-6ba02da72bb3acc762df	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0089-9700000000-901ab7fc4dce05d16406	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-017i-9100000000-248f4ab6119fb2bb911c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1900000000-37469cb4526a3ed239e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01bd-4900000000-f70272565fdcdbdf5209	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9400000000-14afa00d4a96d888572b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-3900000000-15a50bcc903d54af3f43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9400000000-0d7b49d15700ae266645	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-ca99933d289067e5347a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0900000000-a96f38f47d5e070f0989	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006t-1900000000-82f893f2df7cfa6f88eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f96-9400000000-50e3d4b82e667ef9e4d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-5900000000-eb26ccce038261968168	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-aa44337c740dacf05e9c	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0142137

FooDB ID

FDB093343

Phenol Explorer ID

Not Available

KNApSAcK ID

C00000150

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

1263

ChEBI ID

50392

PubChem Compound ID

1303

Kegg Compound ID

Not Available

YMDB ID

YMDB01774

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Phenyllactic acid (CHEM021838)

Structure for CHEM021838: Phenyllactic acid