Bovine Metabolome Database: Showing metabocard for Leu-Pro-Ile (BMDB0062565)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:50:00 UTC

Update Date

2020-03-13 17:36:53 UTC

BMDB ID

BMDB0062565

Secondary Accession Numbers

BMDB62565

Metabolite Identification

Common Name

Leu-Pro-Ile

Description

Leu-pro-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. Leu-pro-ile 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
2-({[1-(2-amino-4-methylpentanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoate	HMDB

Chemical Formula

C₁₇H₃₁N₃O₄

Average Molecular Weight

341.452

Monoisotopic Molecular Weight

341.23145649

IUPAC Name

2-({[1-(2-amino-4-methylpentanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid

Traditional Name

2-({[1-(2-amino-4-methylpentanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C1CCCN1C(=O)C(N)CC(C)C)C(O)=O

InChI Identifier

InChI=1S/C17H31N3O4/c1-5-11(4)14(17(23)24)19-15(21)13-7-6-8-20(13)16(22)12(18)9-10(2)3/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)

InChI Key

YUTNOGOMBNYPFH-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
Leucine or derivatives
Isoleucine or derivatives
N-acyl-alpha-amino acid
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Branched fatty acid
Heterocyclic fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Primary aliphatic amine
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Amine
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	ALOGPS
logP	-0.42	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	8.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	90.57 m³·mol⁻¹	ChemAxon
Polarizability	38.01 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

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001l-3759000000-dfb1fd02395d55269a36	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9510000000-433e5ce96aab4ac1926d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0awi-9100000000-647414d0da1af3eeadf3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0149000000-df288a345812184e99bf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-2894000000-4a2a3e6c03f704dfb861	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0560-7910000000-8693549373f6c2084396	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0139000000-1c2a79bfc5ba914cde69	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ei-9532000000-c5ddf0ee00a1e879ac54	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9100000000-b6dde4325e4ef5b1b2cc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000x-0619000000-69997a366ab84b23962c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ot-9550000000-f37eb20bcab2776de2e2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9500000000-2b16633760e377ae833d	View in MoNA

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

HMDB0304805

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098392

KNApSAcK ID

Not Available

Chemspider ID

16572534

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18222229

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 Leu-Pro-Ile (BMDB0062565)

Structure for BMDB0062565 (Leu-Pro-Ile)