ContaminantDB: alpha-Amino-beta-hydroxybutyric acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:24:26 UTC

Update Date

2016-11-09 01:18:05 UTC

Accession Number

CHEM025448

Identification

Common Name

alpha-Amino-beta-hydroxybutyric acid

Class

Small Molecule

Description

An alpha-amino acid that is butanoic acid substituted by an amino group at position 2 and a hydroxy group at position 3.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
a-Amino-b-hydroxybutyrate	Generator
a-Amino-b-hydroxybutyric acid	Generator
alpha-Amino-beta-hydroxybutyrate	Generator
Α-amino-β-hydroxybutyrate	Generator
Α-amino-β-hydroxybutyric acid	Generator

Chemical Formula

C₄H₉NO₃

Average Molecular Mass

119.119 g/mol

Monoisotopic Mass

119.058 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-amino-3-hydroxybutanoic acid

Traditional Name

threonine(L)

SMILES

CC(O)C(N)C(O)=O

InChI Identifier

InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)

InChI Key

AYFVYJQAPQTCCC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Beta-hydroxy acid
Short-chain hydroxy acid
Hydroxy acid
Fatty acid
Amino acid
Secondary alcohol
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Primary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha-amino acid (CHEBI:38263 )

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	477 g/L	ALOGPS
logP	-3	ALOGPS
logP	-3.5	ChemAxon
logS	0.6	ALOGPS
pKa (Strongest Acidic)	2.21	ChemAxon
pKa (Strongest Basic)	9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	26.46 m³·mol⁻¹	ChemAxon
Polarizability	11.21 Å³	ChemAxon
Number of Rings	0	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-MS (2 TMS)	splash10-0159-2910000000-e6b5f5e3bec2e06056b7	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0gb9-1930000000-7eb1d8ae3084e48415c4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9000000000-8f1df349010054a76b9d	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 (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 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_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 70V, Negative	splash10-01b9-5900000000-53e0c034731bb5962ce8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Negative	splash10-014i-2900000000-3cd886bca76284cae805	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-014i-1900000000-168b9aa63418f9582c58	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-00xr-9500000000-157c5b0c054a12eb58fc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 85V, Negative	splash10-00xr-9700000000-1a7e264005a7490f7786	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Negative	splash10-01b9-6900000000-3043a243052c7f56959d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-014i-1900000000-94e5f90650902748ae98	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 95V, Negative	splash10-00di-9400000000-6a0ebe7de8d24ffb6c15	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-00di-9000000000-9476f84c49ad13cf1f9f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-01b9-6910000000-cf1ee32a5b62b0abd4b4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-014i-3900000000-36ad275c91930e97b64e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 65V, Negative	splash10-014i-3900000000-2a00cebc7f3a329df6ed	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Negative	splash10-01b9-6900000000-7305f5ad19d186e97c37	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Negative	splash10-014i-1900000000-7d7a5cc61e770f2d121c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-014i-1900000000-b8b8efe7f1ad677646d5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9000000000-4770d45ba3772a5d2343	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-9000000000-1b7c47d2ee470eaead9a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00di-9400000000-a2b9e7dbbd9595a62299	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2900000000-f6611e960c630fb6b46d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uk9-6900000000-c9e0cfded9e7d1f0659c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9200000000-741e811ab80b3a4aad06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-6d8b3a855d71e8320210	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01b9-6900000000-1c0d563cdf8b531c006a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kmi-9500000000-1927e51953ae0a6b640e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9000000000-e98d60de32a8aba4bd7c	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a6r-9000000000-c5cc6c7db939aaff588d	Spectrum
1D NMR	13C 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

HMDB0250801

FooDB ID

FDB004013

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

200

ChEBI ID

38263

PubChem Compound ID

205

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

alpha-Amino-beta-hydroxybutyric acid (CHEM025448)

Structure for CHEM025448: alpha-Amino-beta-hydroxybutyric acid