Bovine Metabolome Database: Showing metabocard for Aspartyl-Valine (BMDB0062228)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:20:57 UTC

Update Date

2020-04-22 15:51:39 UTC

BMDB ID

BMDB0062228

Secondary Accession Numbers

BMDB62228

Metabolite Identification

Common Name

Aspartyl-Valine

Description

Aspartyl-valine, also known as D-V dipeptide or asp-val, 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. Aspartyl-valine is possibly soluble (in water) and a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Asp-val	HMDB
Aspartate valine dipeptide	HMDB
Aspartate-valine dipeptide	HMDB
Aspartylvaline	HMDB
D-V Dipeptide	HMDB
DV Dipeptide	HMDB
L-Aspartyl-L-valine	HMDB
2-[(2-Amino-3-carboxy-1-hydroxypropylidene)amino]-3-methylbutanoate	HMDB

Chemical Formula

C₉H₁₆N₂O₅

Average Molecular Weight

232.2337

Monoisotopic Molecular Weight

232.105921632

IUPAC Name

2-[(2-amino-3-carboxy-1-hydroxypropylidene)amino]-3-methylbutanoic acid

Traditional Name

2-[(2-amino-3-carboxy-1-hydroxypropylidene)amino]-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H16N2O5/c1-4(2)7(9(15)16)11-8(14)5(10)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)

InChI Key

CPMKYMGGYUFOHS-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
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Branched fatty acid
Methyl-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	-3	ALOGPS
logP	-2.6	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	9.7	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	6	ChemAxon
Refractivity	53.35 m³·mol⁻¹	ChemAxon
Polarizability	22.64 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: 29565828	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0028766

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098194

KNApSAcK ID

Not Available

Chemspider ID

4171248

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4991131

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 Aspartyl-Valine (BMDB0062228)

Structure for BMDB0062228 (Aspartyl-Valine)