Structure database (LMSD)

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LM IDLMPR02030028
Common Namephylloquinone (W)
Systematic Name2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-
dione
Synonyms2-Methyl-3-phytyl-1,4-naphthoquinone; PHYLLOQUINONE; Phylloquinone;
Phytonadione; Vitamin K1
Exact Mass
450.3498 (neutral)    Calculate m/z:
FormulaC31H46O2
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassVitamin K [PR0203]
PubChem CID5284607
KEGG IDC02059
HMDB IDHMDB0004198
CHEBI ID18067
SWISSLIPIDS IDSLM:000390033
CAYMAN ID21051
InChIKeyMBWXNTAXLNYFJB-NKFFZRIASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23
-,24-/m1/s1
SMILESC12C=CC=CC=1C(C(=C(C)C2=O)C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings2Aromatic Rings1Rotatable Bonds14
 van der Waals
Molecular Volume
508.34Topological Polar
Surface Area
34.14Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP9.16Molar
Refractivity
140.90