Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54075
Common Name:	2-heptyl-3-hydroxy-4-quinolone
Systematic Name:	2-heptyl-3-hydroxyquinolin-4(1H)-one
Synonyms:	2-Heptyl-3-hydroxy-quinolone; 2-heptyl-3-hydroxy-4(1H)-quinolone; 2-heptyl-3-hydroxy-quinolone; PQS; Pseudomonas quinolone signal [PubChem Synonyms]
Exact Mass:	259.1572 (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:	C16H21NO2
InChIKey:	CEIUIHOQDSVZJQ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Quinolones and derivatives [C0000056]
ClassyFire direct parent:	Hydroxyquinolones [C0001714]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCc1c(c(=O)c2ccccc2[nH]1)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2763159
CHEBI ID:	29472
MetaCyc ID:	CPD-12838
Natural Products Atlas ID:	NP019649
Plant Metabolite Hub(Pmhub):	MS000022623

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	254.22 Å3 molecule-1
Toplogical Polar Sufrace Area:	53.09 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	4.49
Molar Refractivity:	78.74
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