Bovine Metabolome Database: Showing metabocard for Threoninyl-Aspartate (BMDB0062260)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:23:39 UTC

Update Date

2020-03-13 17:35:06 UTC

BMDB ID

BMDB0062260

Secondary Accession Numbers

BMDB62260

Metabolite Identification

Common Name

Threoninyl-Aspartate

Description

Threoninyl-aspartate, also known as T-D dipeptide or THR-asp, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Threoninyl-aspartate is possibly soluble (in water) and a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2-Amino-1,3-dihydroxybutylidene)amino]butanedioate	Generator
L-Threoninyl-L-aspartate	HMDB
T-D Dipeptide	HMDB
TD Dipeptide	HMDB
THR-Asp	HMDB
Threonine aspartate dipeptide	HMDB
Threonine-aspartate dipeptide	HMDB
Threoninylaspartate	HMDB
Threoninyl-aspartic acid	Generator

Chemical Formula

C₈H₁₄N₂O₆

Average Molecular Weight

234.2066

Monoisotopic Molecular Weight

234.08518619

IUPAC Name

2-[(2-amino-1,3-dihydroxybutylidene)amino]butanedioic acid

Traditional Name

2-[(2-amino-1,3-dihydroxybutylidene)amino]butanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

IOWJRKAVLALBQB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Aspartic acid or derivatives
N-acyl-alpha-amino acid
Acyl-homoserine
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Carbonyl group
Alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.5	ALOGPS
logP	-4	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.69	ChemAxon
pKa (Strongest Basic)	9.08	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	50.31 m³·mol⁻¹	ChemAxon
Polarizability	21.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 28342601	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0304789

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098226

KNApSAcK ID

Not Available

Chemspider ID

2529564

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3280446

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. [PubMed:28342601 ]

Showing metabocard for Threoninyl-Aspartate (BMDB0062260)

Structure for BMDB0062260 (Threoninyl-Aspartate)