Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62071
Common Name:	2-heptyl-4-quinolone
Systematic Name:	2-heptylquinolin-4(1H)-one
RefMet Name:	2-Heptyl-4-quinolone
Synonyms:	2-heptyl-1H-quinolin-4-one; 2-heptyl-4(1H)-quinolone; 2-heptyl-4-quinolone [PubChem Synonyms]
Exact Mass:	243.1623 (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:	C16H21NO
InChIKey:	UYRHHBXYXSYGHA-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Quinolones and derivatives [C0000056]
ClassyFire direct parent:	Hydroquinolones [C0001716]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCCCCc1cc(=O)c2ccccc2[nH]1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	164974
CHEBI ID:	62219
MetaCyc ID:	CPD-12836
NP-MRD ID(NMR):	NP0019310
Marine Natural Products DB:	CMNPD239
Plant Metabolite Hub(Pmhub):	MS000028076

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	245.43 Å3 molecule-1
Toplogical Polar Sufrace Area:	32.86 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	4.78
Molar Refractivity:	77.07
Fraction sp3 Carbons:	0.44
sp3 Carbons:	7

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