Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69395
Common Name:	Mearsine
Systematic Name:	3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one
RefMet Name:	Mearsine
Synonyms:	C10158; AC1L9D5H; 3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one [PubChem Synonyms]
Exact Mass:	151.0997 (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:	C9H13NO
InChIKey:	XWZBTIGBVQYTRB-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Hydropyridines [C0002224]
ClassyFire direct parent:	Tetrahydropyridines [C0001934]
SMILES:	CC1CC2CC(=O)C1C(=N2)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442648
CHEBI ID:	6703
KEGG ID:	C10158
EPA CompTox DB:	DTXCID30964368
Plant Metabolite Hub(Pmhub):	MS000021428

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	150.25 Å3 molecule-1
Toplogical Polar Sufrace Area:	29.43 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	1.73
Molar Refractivity:	44.30
Fraction sp3 Carbons:	0.78
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