Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28150
Common Name:	Terpinolene
Systematic Name:	1-methyl-4-(propan-2-ylidene)cyclohexene p-mentha-1,4(8)-diene
RefMet Name:	Terpinolene
Synonyms:	1,4(8)-p-menthadiene; 1-methyl-4-(1-methylethylidene)-1-cyclohexene; 1-methyl-4-(1-methylethylidene)cyclohexene; 4-isopropylidene-1-methylcyclohexene; Terpinolen; Terpinolene; alpha-terpinolene; isoterpinene; terpinolene [PubChem Synonyms]
Exact Mass:	136.1252 (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:	C10H16
InChIKey:	MOYAFQVGZZPNRA-UHFFFAOYSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C10 isoprenoids (monoterpenes) [PR0102]
LIPID MAPS level4class:	Menthane monoterpenoids [LMPR010209]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=C1CC=C(C)CC1)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11463
LIPID MAPS ID:	LMPR0102090062
CHEBI ID:	9457
HMDB ID:	HMDB0036994
KEGG ID:	C06075
Chemspider ID:	10979
BMRB ID:	bmse000504
MetaCyc ID:	CPD-4890
NP-MRD ID(NMR):	NP0001188
EPA CompTox DB:	DTXCID507222
Plant Metabolite Hub(Pmhub):	MS000016637
PhytoHub ID:	PHUB000092

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