Structure database (LMSD)

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LM IDLMPR02030031
Common Name2,3-epoxyphylloquinone
Systematic Name7a-methyl-1a-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1a,7a-
dihydronaphtho[2,3-b]oxirene-2,7-dione
Synonyms2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone; 2,3-
Epoxyphylloquinone
Exact Mass
466.3447 (neutral)    Calculate m/z:
FormulaC31H46O3
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassVitamin K [PR0203]
PubChem CID5460204
KEGG IDC01303
CHEBI ID15759
InChIKeyKUTXFBIHPWIDJQ-HBDFACPTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(3
3)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-2
0+/t23-,24-,30?,31?/m1/s1
SMILESO1C2(C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)C3C=CC=CC=3C(=O)C12C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings3Aromatic Rings1Rotatable Bonds14
 van der Waals
Molecular Volume
507.41Topological Polar
Surface Area
46.67Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP8.94Molar
Refractivity
141.44