Bovine Metabolome Database: Showing metabocard for Threonylaspartic acid (BMDB0064071)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-03 19:39:05 UTC

Update Date

2020-04-22 15:56:54 UTC

BMDB ID

BMDB0064071

Secondary Accession Numbers

BMDB64071

Metabolite Identification

Common Name

Threonylaspartic acid

Description

Threonylaspartic acid, also known as threonylaspartate or TD, 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. Based on a literature review a significant number of articles have been published on Threonylaspartic acid.

Structure

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

Synonyms

Value	Source
L-THR-L-Asp	ChEBI
TD	ChEBI
Threoninyl-aspartate	ChEBI
Threoninyl-aspartic acid	Generator
Threonylaspartate	Generator
L-Threoninyl-L-aspartate	HMDB
L-Threoninyl-L-aspartic acid	HMDB
L-Threonyl-L-aspartate	HMDB
L-Threonyl-L-aspartic acid	HMDB
N-L-Threoninyl-L-aspartate	HMDB
N-L-Threoninyl-L-aspartic acid	HMDB
N-L-Threonyl-L-aspartate	HMDB
N-L-Threonyl-L-aspartic acid	HMDB
N-Threoninylaspartate	HMDB
N-Threoninylaspartic acid	HMDB
N-Threonylaspartate	HMDB
N-Threonylaspartic acid	HMDB
T-D Dipeptide	HMDB
TD Dipeptide	HMDB
THR-Asp	HMDB
Threonine aspartate dipeptide	HMDB
Threonine aspartic acid dipeptide	HMDB
Threonine-aspartate dipeptide	HMDB
Threonine-aspartic acid dipeptide	HMDB
Threoninylaspartate	HMDB
Threoninylaspartic acid	HMDB
Threonyl-aspartate	HMDB
Threonyl-aspartic acid	HMDB
Threonylaspartic acid	ChEBI

Chemical Formula

C₈H₁₄N₂O₆

Average Molecular Weight

234.208

Monoisotopic Molecular Weight

234.085186179

IUPAC Name

(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]butanedioic acid

Traditional Name

(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]butanedioic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](O)[C@H](N)C(=O)N[C@@H](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)/t3-,4+,6+/m1/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:74854 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

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	-3.4	ALOGPS
logP	-4.7	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	7.92	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	21.06 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

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00m0-5930000000-482bf476ac2a202d4711	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9400000000-27536cececf6956f01f8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000l-9100000000-7fa34ee214321ef757b4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-7590000000-e01a18e15480324ab60c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-3900000000-46362d4e382b455a835b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06ri-9100000000-256311df7ea09e9ddfdc	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0029057

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112063

KNApSAcK ID

Not Available

Chemspider ID

5379089

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7016067

PDB ID

Not Available

ChEBI ID

74854

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Threonylaspartic acid (BMDB0064071)

Structure for BMDB0064071 (Threonylaspartic acid)