Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29113
Common Name:	2,3-epoxyphylloquinone
Systematic Name:	7a-methyl-1a-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
RefMet Name:	2,3-Epoxyphylloquinone
Synonyms:	2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone; 2,3-Epoxyphylloquinone [PubChem Synonyms]
Exact Mass:	466.3447 (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:	C31H46O3
InChIKey:	KUTXFBIHPWIDJQ-HBDFACPTSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Quinones and hydroquinones [PR02]
LIPID MAPS subclass:	Vitamin K [PR0203]
SMILES:	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(=C/CC12C(=O)c3ccccc3C(=O)C1(C)O2)/C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5460204
LIPID MAPS ID:	LMPR02030031
CHEBI ID:	15759
HMDB ID:	HMDB0245416
KEGG ID:	C01303

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