Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	155457
Common Name:	Menaquinone
Systematic Name:	2-methyl-3-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl]-1,4-dihydronaphthalene-1,4-dione
RefMet Name:	Menaquinone
Synonyms:	[PubChem Synonyms]
Exact Mass:	512.3654 (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:	C36H48O2
InChIKey:	HYPYXGZDOYTYDR-HAJWAVTHSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
ClassyFire class:	Prenol lipids [C0000259]
ClassyFire subclass:	Sesterterpenoids [C0001552]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C)C(=O)c2ccccc2C1=O)/C)/C)/C)/C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	14009404
LIPID MAPS ID:	LMPR02030043
Drugbank ID:	DB15381
CHEMBL ID:	CHEMBL4297659

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