Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103090003
Common NameDeoxyelephantopin
Systematic Name-
Synonyms-
Exact Mass
344.1260 (neutral)    Calculate m/z:
FormulaC19H20O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Germacrane sesquiterpenoids [PR010309]
PubChem CID6325056
KEGG IDC09388
InChIKeyJMUOPRSXUVOHFE-GZZMZBIISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(
4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14-,15+,16+/m1/s1
SMILESO([C@H]1CC2C(=O)O[C@]([H])(CC(C)=C[C@@]3([H])OC(=O)C(=C)[C@]13[H])C=2)C(C(C)=C)=
O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings3Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
334.44Topological Polar
Surface Area
83.04Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
6
 logP3.02Molar
Refractivity
89.69