RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135346
RefMet name	Geosmin
Systematic name	(4R,4aR,8aS)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol
Synonyms	PubChem Synonyms
Exact mass	182.167065 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C12H22O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	28257 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m1/s1
InChIKey	JLPUXFOGCDVKGO-GRYCIOLGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1CCC[C@]2(C)CCCC[C@@]12O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C15 isoprenoids
Distribution of Geosmin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Geosmin
External Links
Pubchem CID	15559490
LIPID MAPS	LMPR0103090008
ChEBI ID	46705
KEGG ID	C16286
HMDB ID	HMDB0036461
NPAtlas DB	NP009715
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)