Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38492
Common Name:	Reduced Vitamin K (phylloquinone)
Systematic Name:	1a-methyl-7a-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-diol
Synonyms:	[PubChem Synonyms]
Exact Mass:	470.3760 (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:	C31H50O3
InChIKey:	CBCKYHVYINCXKR-LKUDQCMESA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC(C)CCCC(C)CCCC(C)CCC/C(=C/CC12C(c3ccccc3C(C1(C)O2)O)O)/C
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280846
KEGG ID:	C05850
Chemspider ID:	4444392
METLIN ID:	7027

Calculated physicochemical properties (?):

Heavy Atoms:	34
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	14
van der Waals Molecular volume:	512.69 Å3 molecule-1
Toplogical Polar Sufrace Area:	52.99 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	8.64
Molar Refractivity:	142.70
Fraction sp3 Carbons:	0.74
sp3 Carbons:	23

Human Pathway links:

HMDB and KEGG 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