Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR02030029
Common Name3-hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone
Systematic Name2-hydroxy-3-methyl-2-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-
dihydro-1,4-naphthoquinone
Synonyms3-Hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone; 3-Hydroxy-vitamin K; 3-
hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone
Exact Mass
468.3603 (neutral)    Calculate m/z:
FormulaC31H48O3
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassVitamin K [PR0203]
PubChem CID5280540
KEGG IDC02785
CHEBI ID18298
InChIKeyOOJSROHRRKVBFW-MNBFGQJISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)2
6(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b2
5-20+/t23-,24-,26?,31?/m1/s1
SMILESC12C=CC=CC=1C(=O)C(C(O)(C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C2=O)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings2Aromatic Rings1Rotatable Bonds14
 van der Waals
Molecular Volume
519.77Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP8.49Molar
Refractivity
142.82