Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38529
Common Name:	(+)-(S)-Carvone
Systematic Name:	(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
RefMet Name:	(S)-Carvone
Synonyms:	[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:	ULDHMXUKGWMISQ-VIFPVBQESA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C=C(C)[C@H]1CC=C(C)C(=O)C1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16724
CHEBI ID:	15399
HMDB ID:	HMDB0004487
KEGG ID:	C11383
Chemspider ID:	15855
MetaCyc ID:	CPD-10037
NP-MRD ID(NMR):	NP0000994
Plant Metabolite Hub(Pmhub):	MS000002255

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