Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104420003
Common NameIsoxeniaphyllenol
Systematic Name-
Synonyms-
Exact Mass
288.2453 (neutral)    Calculate m/z:
FormulaC20H32O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Xenicane and xeniaphyllane diterpenoids [PR010442]
PubChem CID21603671
InChIKeyBLKYNXQZVZSPOH-PITHWRBHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O/c1-15-8-6-9-16(2)17-14-20(5,18(17)11-10-15)13-7-12-19(3,4)21/h7
-8,12,17-18,21H,2,6,9-11,13-14H2,1,3-5H3/b12-7+,15-8+/t17-,18-,20-/m1/s1
SMILES[C@@]12([C@@](C/C=C/C(O)(C)C)(C)C[C@]1([H])C(=C)CCC=C(C)CC2)[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings2Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
330.71Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP5.71Molar
Refractivity
91.64