Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70049
Common Name:	(-)-Perillaaldehyde
Systematic Name:	(4S)-4-isopropenylcyclohexene-1-carbaldehyde
RefMet Name:	Perillyl aldehyde
Synonyms:	(S)-(-)-Perillaldehyde; (S)-p-Mentha-1,8-dien-7-al; (S)-4-Isopropenyl-cyclohexene-1-carboxaldehyde; (S)-4-(prop-1-en-2-yl)cyclohex-1-enecarbaldehyde [PubChem Synonyms]
Exact Mass:	150.1045 (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:	C10H14O
InChIKey:	RUMOYJJNUMEFDD-SNVBAGLBSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C=C(C)[C@@H]1CC=C(CC1)C=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2724159
HMDB ID:	HMDB0003647
BMRB ID:	bmse000638
NP-MRD ID(NMR):	NP0002828
Plant Metabolite Hub(Pmhub):	MS000017598

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