Bovine Metabolome Database: Showing metabocard for Asn-Arg-Ala-Ile (BMDB0062552)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:48:37 UTC

Update Date

2020-03-13 17:36:46 UTC

BMDB ID

BMDB0062552

Secondary Accession Numbers

BMDB62552

Metabolite Identification

Common Name

Asn-Arg-Ala-Ile

Description

Asn-arg-ala-ile belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Asn-arg-ala-ile 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-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxypropylidene}amino)-3-methylpentanoate	HMDB

Chemical Formula

C₁₉H₃₆N₈O₆

Average Molecular Weight

472.547

Monoisotopic Molecular Weight

472.275780911

IUPAC Name

2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxypropylidene}amino)-3-methylpentanoic acid

Traditional Name

2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxypropylidene}amino)-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C(C)N=C(O)C(CCCNC(N)=N)N=C(O)C(N)CC(O)=N)C(O)=O

InChI Identifier

InChI=1S/C19H36N8O6/c1-4-9(2)14(18(32)33)27-15(29)10(3)25-17(31)12(6-5-7-24-19(22)23)26-16(30)11(20)8-13(21)28/h9-12,14H,4-8,20H2,1-3H3,(H2,21,28)(H,25,31)(H,26,30)(H,27,29)(H,32,33)(H4,22,23,24)

InChI Key

SVSBLOSMLPLILN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Asparagine or derivatives
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
N-acyl-amine
Fatty amide
Amino acid
Guanidine
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Carboxylic acid
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
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

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	-1.9	ALOGPS
logP	-6.8	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	12.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	267.07 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	139.77 m³·mol⁻¹	ChemAxon
Polarizability	49.19 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

HMDB0304797

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098379

KNApSAcK ID

Not Available

Chemspider ID

16592444

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22652485

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 Asn-Arg-Ala-Ile (BMDB0062552)

Structure for BMDB0062552 (Asn-Arg-Ala-Ile)