Structure database (LMSD)

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LM IDLMPR02030030
Common Namephyllohydroquinone
Systematic Name2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-
diol
SynonymsPhytonadiol; Vitamin K hydroquinone; vitamin K1 hydroquinone
Exact Mass
452.3654 (neutral)    Calculate m/z:
FormulaC31H48O2
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassVitamin K [PR0203]
PubChem CID5280585
KEGG IDC03313
HMDB IDHMDB0060502
CHEBI ID28433
InChIKeyBUFJIHPUGZHTHL-NKFFZRIASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C31H48O2/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/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-2
0+/t23-,24-/m1/s1
SMILESC1(C(O)=C2C=CC=CC2=C(O)C=1C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings2Aromatic Rings2Rotatable Bonds14
 van der Waals
Molecular Volume
500.08Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP9.49Molar
Refractivity
144.19