Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49833
Common Name:	Acenaphthenequinone
Systematic Name:	acenaphthylene-1,2-dione
RefMet Name:	Acenaphthenequinone
Synonyms:	acenaphthoquinone [PubChem Synonyms]
Exact Mass:	182.0368 (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:	C12H6O2
InChIKey:	AFPRJLBZLPBTPZ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Naphthalenes [C0000023]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	c1cc2cccc3c2c(c1)C(=O)C3=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6724
CHEBI ID:	15342
KEGG ID:	C02807
MetaCyc ID:	ACENAPHTHENEQUINONE
EPA CompTox DB:	DTXCID6029389
Plant Metabolite Hub(Pmhub):	MS000017679

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	156.38 Å3 molecule-1
Toplogical Polar Sufrace Area:	34.14 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	2.22
Molar Refractivity:	52.61
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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