RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0202862
RefMet name	Prespatane
Systematic name	(1R,2S,5R,6R,7R,8S)-1,5-dimethyl-8-prop-1-en-2-yltricyclo[5.3.0.02,6]decane
Synonyms	PubChem Synonyms
Exact mass	204.187801 (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	C15H24	View other entries in RefMet with this formula
Molecular descriptors
Molfile	175831 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	KZVOHANKAKKFOK-JSLGZRHDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C(C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 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 Prespatane 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 Prespatane
External Links
Pubchem CID	10584348
ChEBI ID	192977
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)