Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104420002
Common NameXeniolit A
Systematic Name-
Synonyms-
Exact Mass
332.1988 (neutral)    Calculate m/z:
FormulaC20H28O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Xenicane and xeniaphyllane diterpenoids [PR010442]
PubChem CID21603665
InChIKeyZHNTWXWAMWPYNI-ISMBWBSXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H28O4/c1-13-7-8-16-17(6-5-9-20(3,4)23)19(22)24-12-18(16)14(2)11-15(2
1)10-13/h5-6,9-10,15-16,18,21,23H,2,7-8,11-12H2,1,3-4H3/b9-5+,13-10+,17-6+/t15-,
16+,18-/m0/s1
SMILES[C@@]12([H])/C(=C\C=C\C(O)(C)C)/C(=O)OC[C@@]1([H])C(=C)C[C@@H](O)C=C(C)CC2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings2Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
351.80Topological Polar
Surface Area
68.83Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP3.93Molar
Refractivity
95.73