Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87111
Common Name:	alpha-Ionene
Systematic Name:	4,4,7-trimethyl-2,3-dihydro-1H-naphthalene
RefMet Name:	alpha-Ionene
Synonyms:	Ionene; 1,1,6-trimethyltetralin [PubChem Synonyms]
Exact Mass:	174.1409 (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:	C13H18
InChIKey:	LTMQZVLXCLQPCT-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Tetralins
ClassyFire subclass:	Tetralins
ClassyFire direct parent:	Tetralins
SMILES:	Cc1ccc2c(CCCC2(C)C)c1
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68057
CHEBI ID:	87604
HMDB ID:	HMDB0059826
Chemspider ID:	61372
Plant Metabolite Hub(Pmhub):	MS000227932

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