Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	75132
Common Name:	Perillic acid
Systematic Name:	4-prop-1-en-2-ylcyclohexene-1-carboxylic acid
RefMet Name:	Perillic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	166.0994 (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:	C10H14O2
InChIKey:	CDSMSBUVCWHORP-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]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C=C(C)C1CC=C(CC1)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1256
LIPID MAPS ID:	LMPR0102090041
CHEBI ID:	36999
HMDB ID:	HMDB0004586
KEGG ID:	C11924
NP-MRD ID(NMR):	NP0000428
Plant Metabolite Hub(Pmhub):	MS000000992
PhytoHub ID:	PHUB000994

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