Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28006
Common Name:	(R)-(+)-Citronellal
Systematic Name:	(3R)-3,7-dimethyloct-6-enal
RefMet Name:	Citronellal
Synonyms:	[PubChem Synonyms]
Exact Mass:	154.1358 (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:	C10H18O
InChIKey:	NEHNMFOYXAPHSD-SNVBAGLBSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C10 isoprenoids (monoterpenes) [PR0102]
LIPID MAPS level4class:	Acyclic monoterpenoids [LMPR010201]
SMILES:	CC(=CCC[C@@H](C)CC=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	75427
LIPID MAPS ID:	LMPR0102010007
CHEBI ID:	299
HMDB ID:	HMDB0035820
KEGG ID:	C09848
Chemspider ID:	67959
MetaCyc ID:	CPD-12885
Plant Metabolite Hub(Pmhub):	MS000021073

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