Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38361
Common Name:	Vitamin K1
Systematic Name:	2-methyl-3-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione
RefMet Name:	Vitamin K1
Synonyms:	[PubChem Synonyms]
Exact Mass:	450.3498 (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:	C31H46O2
InChIKey:	MBWXNTAXLNYFJB-LKUDQCMESA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)CCCC(C)CCCC(C)CCC/C(=C/CC1=C(C)C(=O)c2ccccc2C1=O)/C
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280483
CHEBI ID:	583972
HMDB ID:	HMDB0003555
KEGG ID:	C02059
Chemspider ID:	4444124
METLIN ID:	6952
MetaCyc ID:	2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE
Plant Metabolite Hub(Pmhub):	MS000015861

Calculated physicochemical properties (?):

Heavy Atoms:	33
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	14
van der Waals Molecular volume:	508.34 Å3 molecule-1
Toplogical Polar Sufrace Area:	34.14 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	9.16
Molar Refractivity:	140.90
Fraction sp3 Carbons:	0.61
sp3 Carbons:	19

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