RefMet Compound Details

MW structure	29110 (View MW Metabolite Database details)
RefMet name	Phylloquinone
Systematic name	2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione
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)
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
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
Super Class	Prenol Lipids
Main Class	Quinones and hydroquinones
Sub Class	Vitamin K
Pubchem CID	5284607
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Phylloquinone

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 Phylloquinone

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