Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29110
Common Name:	Phylloquinone
Systematic Name:	2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione
RefMet Name:	Phylloquinone
Synonyms:	2-Methyl-3-phytyl-1,4-naphthoquinone; PHYLLOQUINONE; Phylloquinone; Phytonadione; Vitamin K1 [PubChem Synonyms]
Exact Mass:	450.3498 (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:	C31H46O2
InChIKey:	MBWXNTAXLNYFJB-NKFFZRIASA-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(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(=C/CC1=C(C)C(=O)c2ccccc2C1=O)/C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5284607
LIPID MAPS ID:	LMPR02030028
CHEBI ID:	18067
HMDB ID:	HMDB0003555
KEGG ID:	C02059
Chemspider ID:	4447652
Plant Metabolite Hub(Pmhub):	MS000015861

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