Bovine Metabolome Database: Showing metabocard for Val-Tyr-Leu-Arg (BMDB0062584)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 18:43:32 UTC

Update Date

2020-03-13 17:37:03 UTC

BMDB ID

BMDB0062584

Secondary Accession Numbers

BMDB62584

Metabolite Identification

Common Name

Val-Tyr-Leu-Arg

Description

Val-tyr-leu-arg 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. Val-tyr-leu-arg 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-methylbutylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoate	HMDB

Chemical Formula

C₂₆H₄₃N₇O₆

Average Molecular Weight

549.673

Monoisotopic Molecular Weight

549.327482133

IUPAC Name

2-{[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid

Traditional Name

2-{[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)C(N)C(C)C)C(O)=NC(CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C26H43N7O6/c1-14(2)12-19(22(35)31-18(25(38)39)6-5-11-30-26(28)29)32-23(36)20(33-24(37)21(27)15(3)4)13-16-7-9-17(34)10-8-16/h7-10,14-15,18-21,34H,5-6,11-13,27H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)(H,38,39)(H4,28,29,30)

InChI Key

PQXJRCMPKACZNI-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
Tyrosine or derivatives
Phenylalanine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Valine or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Amino acid
Guanidine
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboximidamide
Carboxylic acid
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	-1.4	ALOGPS
logP	-1.4	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	12.08	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	243.22 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	156.65 m³·mol⁻¹	ChemAxon
Polarizability	58.91 Å³	ChemAxon
Number of Rings	1	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

HMDB0304815

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098406

KNApSAcK ID

Not Available

Chemspider ID

16735042

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20054220

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 Val-Tyr-Leu-Arg (BMDB0062584)

Structure for BMDB0062584 (Val-Tyr-Leu-Arg)