Bovine Metabolome Database: Showing metabocard for N-(2-Oxohexanoyl)homoserine lactone (BMDB0062197)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-06-25 21:57:44 UTC

Update Date

2020-03-13 17:34:31 UTC

BMDB ID

BMDB0062197

Secondary Accession Numbers

BMDB62197

Metabolite Identification

Common Name

N-(2-Oxohexanoyl)homoserine lactone

Description

N-(2-Oxohexanoyl)homoserine lactone 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. N-(2-Oxohexanoyl)homoserine lactone is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₅NO₄

Average Molecular Weight

213.2304

Monoisotopic Molecular Weight

213.100107973

IUPAC Name

2-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide

Traditional Name

2-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CCOC1=O)NC(=O)C(=O)CCCC

InChI Identifier

InChI=1S/C10H15NO4/c1-2-3-4-8(12)9(13)11-7-5-6-15-10(7)14/h7H,2-6H2,1H3,(H,11,13)/t7-/m0/s1

InChI Key

HXDSMMVKIYAMIA-ZETCQYMHSA-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

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Acyl-homoserine lactone
Acyl-l-homoserine lactone
Fatty amide
Gamma butyrolactone
N-acyl-amine
Fatty acyl
Oxolane
Carboxamide group
Carboxylic acid ester
Ketone
Lactone
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Organonitrogen 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	0.51	ALOGPS
logP	0.8	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	52.03 m³·mol⁻¹	ChemAxon
Polarizability	21.73 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
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-03e9-7910000000-ac3ce6fd39cdc04fa91d	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)	splash10-0gwr-5920000000-f690d864e229af159d4e	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)	splash10-0il0-5920000000-a5b15069564b36e40c85	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-03e9-7910000000-ebc14f9a7070bbcba455	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2980000000-5d0f255c316a1986ab65	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ikm-9710000000-53c0e75a5dc60faf5f35	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-9000000000-1657925cd7e33872251e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ik9-1890000000-6fbb493b295d014b5558	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0w2i-7910000000-ea196f0288ca387e01df	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-007o-9200000000-a08c59141b8c4c21d383	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: 23438684	details

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

45109776

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. [PubMed:23438684 ]

Showing metabocard for N-(2-Oxohexanoyl)homoserine lactone (BMDB0062197)

Structure for BMDB0062197 (N-(2-Oxohexanoyl)homoserine lactone)