Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28257
Common Name:	(+)-geosmin
Systematic Name:	(4R,4aR,8aS)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol
RefMet Name:	Geosmin
Synonyms:	[PubChem Synonyms]
Exact Mass:	182.1671 (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:	C12H22O
InChIKey:	JLPUXFOGCDVKGO-GRYCIOLGSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C15 isoprenoids (sesquiterpenes) [PR0103]
LIPID MAPS level4class:	Germacrane sesquiterpenoids [LMPR010309]
SMILES:	C[C@@H]1CCC[C@]2(C)CCCC[C@@]12O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	15559490
LIPID MAPS ID:	LMPR0103090008
CHEBI ID:	46705
HMDB ID:	HMDB0036461
Natural Products Atlas ID:	NP009715
Plant Metabolite Hub(Pmhub):	MS000016367

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