Bovine Metabolome Database: Showing metabocard for Cysteinyl-Asparagine (BMDB0062229)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:21:02 UTC

Update Date

2020-04-22 15:51:40 UTC

BMDB ID

BMDB0062229

Secondary Accession Numbers

BMDB62229

Metabolite Identification

Common Name

Cysteinyl-Asparagine

Description

Cysteinyl-asparagine, also known as C-N dipeptide or cys-asn, 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. Cysteinyl-asparagine 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
C-N Dipeptide	HMDB
CN Dipeptide	HMDB
Cys-asn	HMDB
Cysteine asparagine dipeptide	HMDB
Cysteine-asparagine dipeptide	HMDB
Cysteinylasparagine	HMDB
L-Cysteinyl-L-asparagine	HMDB
2-[(2-Amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoic acid	HMDB

Chemical Formula

C₇H₁₃N₃O₄S

Average Molecular Weight

235.261

Monoisotopic Molecular Weight

235.062676609

IUPAC Name

2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoic acid

Traditional Name

2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C7H13N3O4S/c8-3(2-15)6(12)10-4(7(13)14)1-5(9)11/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)

InChI Key

AYKQJQVWUYEZNU-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
Asparagine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid or derivatives
Fatty amide
Fatty acid
Fatty acyl
Amino acid or derivatives
Amino acid
Primary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Alkylthiol
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Organosulfur compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organopnictogen compound
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	-6	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	12.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	64.84 m³·mol⁻¹	ChemAxon
Polarizability	21.83 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

HMDB0028770

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098195

KNApSAcK ID

Not Available

Chemspider ID

16568279

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218192

PDB ID

Not Available

ChEBI ID

168943

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 Cysteinyl-Asparagine (BMDB0062229)

Structure for BMDB0062229 (Cysteinyl-Asparagine)