ContaminantDB: L-beta-Aspartyl-L-threonine

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

Record Information

Version

1.0

Creation Date

2016-05-26 19:26:44 UTC

Update Date

2016-11-09 01:22:10 UTC

Accession Number

CHEM039998

Identification

Common Name

L-beta-Aspartyl-L-threonine

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
L-b-Aspartyl-L-threonine	Generator
L-Β-aspartyl-L-threonine	Generator
2-[(3-Amino-3-carboxy-1-hydroxypropylidene)amino]-3-hydroxybutanoate	Generator, HMDB

Chemical Formula

C₈H₁₄N₂O₆

Average Molecular Mass

234.207 g/mol

Monoisotopic Mass

234.085 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-(3-amino-3-carboxypropanamido)-3-hydroxybutanoic acid

Traditional Name

2-(3-amino-3-carboxypropanamido)-3-hydroxybutanoic acid

SMILES

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

InChI Identifier

InChI=1S/C8H14N2O6/c1-3(11)6(8(15)16)10-5(12)2-4(9)7(13)14/h3-4,6,11H,2,9H2,1H3,(H,10,12)(H,13,14)(H,15,16)

InChI Key

XPMVVZFGFJOFSL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Asparagine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Beta-hydroxy acid
Short-chain hydroxy acid
Dicarboxylic acid or derivatives
Fatty amide
Hydroxy acid
N-acyl-amine
Fatty acyl
Fatty acid
Amino acid or derivatives
Secondary carboxylic acid amide
Amino acid
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Alcohol
Organic oxide
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Organopnictogen compound
Organooxygen compound
Primary amine
Organic oxygen compound
Hydrocarbon derivative
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	24.4 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-4.8	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	8.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.95 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	49.79 m³·mol⁻¹	ChemAxon
Polarizability	21.39 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00rf-9600000000-8b28f2d103b0d5c6735c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-000f-9051100000-321f69d978d635f5206d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01bi-0970000000-e99e6c4dfac165fd0098	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2910000000-73140376a895a932039b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fkc-7900000000-dffeeaf2c7c00b32406d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00s9-1980000000-7501e1e7da7d911bd316	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xr-2910000000-993727ccc89b7ad7a07a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9600000000-39dc5ff7587778b1af82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0690000000-956b7758fd45bd834a83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00xr-8900000000-27180dc3225e4d83e514	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00y3-9300000000-79be7b78e69d3145e0b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zgi-3930000000-d93845d9d6d4e3f35f5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0v4i-6900000000-bfb33e6660b46819d315	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-fed34d61b141f786305b	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

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

HMDB0011169

FooDB ID

FDB027943

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

35032072

ChEBI ID

174199

PubChem Compound ID

53480674

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Jandke J, Spiteller G: Dipeptide analysis in human urine. J Chromatogr. 1986 Oct 31;382:39-45.

L-beta-Aspartyl-L-threonine (CHEM039998)

Structure for CHEM039998: L-beta-Aspartyl-L-threonine