Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29108
Common Name:	Vitamin K2
Systematic Name:	2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-3-methylnaphthalene-1,4-dione
RefMet Name:	Vitamin K2
Synonyms:	Vitamin K2; menaquinone-6 [PubChem Synonyms]
Exact Mass:	580.4280 (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:	C41H56O2
InChIKey:	PFRQBZFETXBLTP-RCIYGOBDSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Quinones and hydroquinones [PR02]
LIPID MAPS subclass:	Vitamin K [PR0203]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C)C(=O)c2ccccc2C1=O)/C)/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:	5283547
LIPID MAPS ID:	LMPR02030001
HMDB ID:	HMDB0259856
Chemspider ID:	4446660
MetaCyc ID:	CPD-9724
Plant Metabolite Hub(Pmhub):	MS000012800

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