Bovine Metabolome Database: Showing metabocard for N-(3-oxo-octanoyl)-homoserine lactone (BMDB0062568)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:50:19 UTC

Update Date

2020-03-13 17:36:54 UTC

BMDB ID

BMDB0062568

Secondary Accession Numbers

BMDB62568

Metabolite Identification

Common Name

N-(3-oxo-octanoyl)-homoserine lactone

Description

3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanimidic acid; methane belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanimidic acid; methane.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-oxo-N-[(3S)-2-Oxooxolan-3-yl]octanimidate; methane	Generator
3-oxo-N-[(3S)-2-Oxooxolan-3-yl]octanimidate
methane

Chemical Formula

C₁₃H₂₃NO₄

Average Molecular Weight

257.33

Monoisotopic Molecular Weight

257.162708225

IUPAC Name

3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanimidic acid; methane

Traditional Name

OOHL; methane

CAS Registry Number

Not Available

SMILES

C.[H][C@@]1(CCOC1=O)N=C(O)CC(=O)CCCCC

InChI Identifier

InChI=1S/C12H19NO4.CH4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16;/h10H,2-8H2,1H3,(H,13,15);1H4/t10-;/m0./s1

InChI Key

SWKRHSQXSYMFTN-PPHPATTJSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Acyl-l-homoserine lactone
Acyl-homoserine lactone
Fatty acyl
1,3-dicarbonyl compound
N-acyl-amine
Gamma butyrolactone
Fatty amide
Tetrahydrofuran
Secondary carboxylic acid amide
Lactone
Ketone
Carboxylic acid ester
Carboxamide group
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Saturated hydrocarbon
Hydrocarbon
Aliphatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Status

Expected 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	1.44	ALOGPS
logP	1.99	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	4.8	ChemAxon
pKa (Strongest Basic)	1.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.96 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	61.7 m³·mol⁻¹	ChemAxon
Polarizability	25.62 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

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for N-(3-oxo-octanoyl)-homoserine lactone (BMDB0062568)

Structure for BMDB0062568 (N-(3-oxo-octanoyl)-homoserine lactone)