RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135347
RefMet name	Humulene
Systematic name	(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
Synonyms	PubChem Synonyms
Exact mass	204.187800 (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	28265 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+
InChIKey	FAMPSKZZVDUYOS-HRGUGZIWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C/1=C\CC/C(=C/CC(C)(C)/C=C/C1)/C 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 Humulene 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 Humulene
External Links
Pubchem CID	5281520
LIPID MAPS	LMPR0103110001
ChEBI ID	5768
KEGG ID	C09684
HMDB ID	HMDB0036467
MetaCyc ID	CPD-8233
PhytoHub DB	PHUB000130
Spectral data for Humulene standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)