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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All Database Links Calculated Properties Human Pathways

External database links:

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

Calculated physicochemical properties (?):

Heavy Atoms:	34
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	14
van der Waals Molecular volume:	507.41 Å3 molecule-1
Toplogical Polar Sufrace Area:	46.67 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	8.94
Molar Refractivity:	141.44
Fraction sp3 Carbons:	0.68
sp3 Carbons:	21

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