Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68099
Common Name:	Lacinilene C 7-methyl ether
Systematic Name:	(1R)-1-hydroxy-4-isopropyl-7-methoxy-1,6-dimethyl-naphthalen-2-one
RefMet Name:	Lacinilene C 7-methyl ether
Synonyms:	lacinilene C methyl ether; AC1L33DZ; AC1Q6I1S [PubChem Synonyms]
Exact Mass:	260.1412 (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:	C16H20O3
InChIKey:	VMEKKHYIQYOLHA-MRXNPFEDSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C15 isoprenoids
SMILES:	Cc1cc2c(cc1OC)[C@@](C)(O)C(=O)C=C2C(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	108125
CHEBI ID:	6348
HMDB ID:	HMDB0036456
KEGG ID:	C09695
Plant Metabolite Hub(Pmhub):	MS000020945

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