ContaminantDB: Mandelic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:12:57 UTC

Update Date

2016-11-09 01:17:22 UTC

Accession Number

CHEM021805

Identification

Common Name

Mandelic acid

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-2-Hydroxy-2-phenylacetic acid	ChEBI
(S)-alpha-Hydroxybenzeneacetic acid	ChEBI
(S)-Mandelsaeure	ChEBI
L-Mandelic acid	ChEBI
(S)-2-Hydroxy-2-phenylacetate	Kegg
(S)-Mandelic acid	Kegg
(S)-a-Hydroxybenzeneacetate	Generator
(S)-a-Hydroxybenzeneacetic acid	Generator
(S)-alpha-Hydroxybenzeneacetate	Generator
(S)-Α-hydroxybenzeneacetate	Generator
(S)-Α-hydroxybenzeneacetic acid	Generator
L-Mandelate	Generator
(S)-Mandelate	Generator
Mandelate	Generator
(RS)-Mandelate	HMDB
(RS)-Mandelic acid	HMDB
2-Hydroxy-2-phenylacetate	HMDB
2-Hydroxy-2-phenylacetic acid	HMDB
2-Hydroxy-2-phenylethanoate	HMDB
2-Hydroxy-2-phenylethanoic acid	HMDB
2-Phenyl-2-hydroxyacetate	HMDB
2-Phenyl-2-hydroxyacetic acid	HMDB
2-Phenylglycolate	HMDB
2-Phenylglycolic acid	HMDB
a-Hydroxy-a-toluate	HMDB
a-Hydroxy-a-toluic acid	HMDB
a-Hydroxybenzeneacetate	HMDB
a-Hydroxybenzeneacetic acid	HMDB
a-Hydroxyphenylacetate	HMDB
a-Hydroxyphenylacetic acid	HMDB
Almond acid	HMDB
alpha-Hydroxy-alpha-toluate	HMDB
alpha-Hydroxy-alpha-toluic acid	HMDB
alpha-Hydroxybenzeneacetate	HMDB
alpha-Hydroxybenzeneacetic acid	HMDB
alpha-Hydroxyphenylacetate	HMDB
alpha-Hydroxyphenylacetic acid	HMDB
Amygdalate	HMDB
Amygdalic acid	HMDB
DL-Amygdalate	HMDB
DL-Amygdalic acid	HMDB
DL-Hydroxy(phenyl)acetate	HMDB
DL-Hydroxy(phenyl)acetic acid	HMDB
DL-Mandelate	HMDB
DL-Mandelic acid	HMDB
Paramandelate	HMDB
Paramandelic acid	HMDB
Phenylglycolate	HMDB
Phenylglycolic acid	HMDB
Phenylhydroxyacetate	HMDB
Phenylhydroxyacetic acid	HMDB
Uromaline	HMDB

Chemical Formula

C₈H₈O₃

Average Molecular Mass

152.147 g/mol

Monoisotopic Mass

152.047 g/mol

CAS Registry Number

90-64-2

IUPAC Name

(2S)-2-hydroxy-2-phenylacetic acid

Traditional Name

(S)-mandelic acid

SMILES

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

InChI Identifier

InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1

InChI Key

IWYDHOAUDWTVEP-ZETCQYMHSA-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
Secondary 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

mandelic acid (CHEBI:32800 )

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	16.8 g/L	ALOGPS
logP	0.66	ALOGPS
logP	0.9	ChemAxon
logS	-0.96	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-4.1	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	38.7 m³·mol⁻¹	ChemAxon
Polarizability	14.66 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-004j-0900000000-b53183d87b331db9b7db	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-004j-0900000000-b53183d87b331db9b7db	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9700000000-2d141c7d9cfc97cc9b76	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-004i-2910000000-de71bbd7bcfd35e2bbe5	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 - Quattro_QQQ 10V, Negative (Annotated)	splash10-0zfr-0900000000-31443907299c1634fe9f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-0pdi-4900000000-d32dc8f06b5e94c7b3b9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-0zfr-1900000000-f1e179f7f6654c244250	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-0udi-0900000000-15fb1f5429449730eb57	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-0a4i-1900000000-66724d8d0612c1da0f0a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-0a4l-9500000000-6d480b6841c2a90ea872	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-0a4l-9100000000-817dbc1408c9336f23cc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-0a4i-9000000000-f924dd96a6635e2ad5b2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0udi-0900000000-15fb1f5429449730eb57	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-1900000000-66724d8d0612c1da0f0a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4l-9500000000-96b7d7c57c085b66c0aa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4l-9100000000-817dbc1408c9336f23cc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-9000000000-f924dd96a6635e2ad5b2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0udi-0900000000-2d7a2f949d0d3d446a49	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-000i-0900000000-c0c136dca9a3ed6fd376	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-b1718872e9065a923bc9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0pb9-0900000000-036a833e3ff39dd5fa3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-0900000000-d3c9a003466ac58be74f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pdi-5900000000-cadf8b3761e31a6e33c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-b906b74a2aa4ffe7facc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-1900000000-62ebdc9508b56ca81f8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-7900000000-1f515b6e62c594acde14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01t9-9000000000-08231d859a98c3eafb22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zg0-0900000000-dc883eccc7ede3626274	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-43028c230f4ad5a4568c	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