Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28098
Common Name:	(-)-Perillyl alcohol
Systematic Name:	[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
RefMet Name:	Perillyl alcohol
Synonyms:	[PubChem Synonyms]
Exact Mass:	152.1201 (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:	C10H16O
InChIKey:	NDTYTMIUWGWIMO-SNVBAGLBSA-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]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C=C(C)[C@@H]1CC=C(CC1)CO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	369312
LIPID MAPS ID:	LMPR0102090008
CHEBI ID:	10782
HMDB ID:	HMDB0036088
KEGG ID:	C02452
Chemspider ID:	327861
BMRB ID:	bmse000559
NP-MRD ID(NMR):	NP0002793
Plant Metabolite Hub(Pmhub):	MS000017564

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