RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135433
RefMet name	Vitamin K1
Alternative name	Phylloquinone
Systematic name	2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione
Synonyms	PubChem Synonyms
Exact mass	450.349780 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C31H46O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	29110 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-2 4H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
InChIKey	MBWXNTAXLNYFJB-NKFFZRIASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(=C/CC1=C(C)C(=O)c2ccccc2C1=O)/C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Quinones and hydroquinones
Sub Class	Vitamin K
Distribution of Vitamin K1 in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Vitamin K1
External Links
Pubchem CID	5284607
LIPID MAPS	LMPR02030028
ChEBI ID	18067
KEGG ID	C02059
HMDB ID	HMDB0003555
Chemspider ID	4447652
Spectral data for Vitamin K1 standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Vitamin K1

Rxn ID	KEGG Reaction	Enzyme
R03511	Phylloquinone + Oxidized dithiothreitol + H2O <=> Vitamin K1 epoxide + Dithiothreitol	phylloquinone:oxidized-dithiothreitol oxidoreductase
R03816	Phylloquinone + NADH + H+ <=> Phylloquinol + NAD+	NADH:phylloquinone oxidoreductase

Table of KEGG human pathways containing Vitamin K1

Pathway ID	Human Pathway	# of reactions
hsa00130	Ubiquinone and other terpenoid-quinone biosynthesis	2