Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38230
Common Name:	Vitamin K1 2,3-epoxide
Systematic Name:	1a-methyl-7a-(3,7,11,15-tetramethylhexadec-2-en-1-yl)-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dione
Synonyms:	[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-LKUDQCMESA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)CCCC(C)CCCC(C)CCCC(=CCC12C(=O)c3ccccc3C(=O)C1(C)O2)C
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	91577
CHEBI ID:	28371
HMDB ID:	HMDB0002972
KEGG ID:	C05849
Chemspider ID:	4444391
METLIN ID:	3030
MetaCyc ID:	23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ
Plant Metabolite Hub(Pmhub):	MS000018900

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

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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