Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54337
Common Name:	2-phytyl-1,4-naphthoquinone
Systematic Name:	2-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione
RefMet Name:	2-Phytyl-1,4-naphthoquinone
Synonyms:	2-Phytyl-1,4-naphthoquinone; Demethylphylloquinone [PubChem Synonyms]
Exact Mass:	436.3341 (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:	C30H44O2
InChIKey:	UDYIPZFWVJJQJF-KQPZCCJBSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Quinones and hydroquinones
LIPID MAPS subclass:	Other Quinones and hydroquinones
SMILES:	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(=C/CC1=CC(=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:	56927684
CHEBI ID:	31087
HMDB ID:	HMDB0004649
KEGG ID:	C13309
Plant Metabolite Hub(Pmhub):	MS000023223

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