Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70788
Common Name:	N-Butyryl-L-homoserine lactone
Systematic Name:	N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide
RefMet Name:	N-Butyryl-L-homoserine lactone
Synonyms:	N-[(3s)-2-Oxotetrahydrofuran-3-Yl]butanamide; SureCN131906; CHEMBL207316 [PubChem Synonyms]
Exact Mass:	171.0895 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C8H13NO3
InChIKey:	VFFNZZXXTGXBOG-LURJTMIESA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	N-acyl-alpha amino acids and derivatives [C0001189]
Massbank MS spectra:	View MS spectra
SMILES:	CCCC(=O)N[C@H]1CCOC1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10130163
LIPID MAPS ID:	LMFA08030002
CHEBI ID:	177513
HMDB ID:	HMDB0247190
KEGG ID:	C11837
Marine Natural Products DB:	CMNPD318
Plant Metabolite Hub(Pmhub):	MS000013766

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	166.69 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.47 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	0.79
Molar Refractivity:	43.42
Fraction sp3 Carbons:	0.75
sp3 Carbons:	6

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y