Bovine Metabolome Database: Showing metabocard for Leucyl-Aspartate (BMDB0062244)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:22:18 UTC

Update Date

2020-05-05 18:38:41 UTC

BMDB ID

BMDB0062244

Secondary Accession Numbers

BMDB62244

Metabolite Identification

Common Name

Leucyl-Aspartate

Description

Leucyl-aspartate, also known as L-D dipeptide or leu-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. Leucyl-aspartate is possibly soluble (in water) and a very strong basic compound (based on its pKa).

Structure

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

Synonyms

Value	Source
Leucyl-aspartic acid	Generator
L-D Dipeptide	HMDB
L-Leucyl-L-aspartate	HMDB
LD Dipeptide	HMDB
Leu-asp	HMDB
Leucine aspartate dipeptide	HMDB
Leucine-aspartate dipeptide	HMDB
Leucylaspartate	HMDB
2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]butanedioate	HMDB

Chemical Formula

C₁₀H₁₈N₂O₅

Average Molecular Weight

246.2603

Monoisotopic Molecular Weight

246.121571696

IUPAC Name

2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]butanedioic acid

Traditional Name

2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]butanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H18N2O5/c1-5(2)3-6(11)9(15)12-7(10(16)17)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Status

Detected 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	-2.6	ALOGPS
logP	-2.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	9.61	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	58.03 m³·mol⁻¹	ChemAxon
Polarizability	24.56 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

Liver
Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31867104	details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 29565828	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0028925

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098210

KNApSAcK ID

Not Available

Chemspider ID

2575946

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3328705

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. [PubMed:29565828 ]

Showing metabocard for Leucyl-Aspartate (BMDB0062244)

Structure for BMDB0062244 (Leucyl-Aspartate)