Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28103
Common Name:	Limonene-1,2-epoxide
Systematic Name:	(4R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane
RefMet Name:	Limonene-1,2-epoxide
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:	CCEFMUBVSUDRLG-XNWIYYODSA-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]
SMILES:	C=C(C)[C@@H]1CCC2(C)C(C1)O2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441245
LIPID MAPS ID:	LMPR0102090015
CHEBI ID:	35672
KEGG ID:	C07271
BMRB ID:	bmse000963
Plant Metabolite Hub(Pmhub):	MS000019492

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	162.99 Å3 molecule-1
Toplogical Polar Sufrace Area:	12.53 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	3.09
Molar Refractivity:	46.46
Fraction sp3 Carbons:	0.80
sp3 Carbons:	8

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