Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103090004
Common NameElephantopin (W)
Systematic Name-
Synonyms-
Exact Mass
360.1209 (neutral)    Calculate m/z:
FormulaC19H20O7
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Germacrane sesquiterpenoids [PR010309]
PubChem CID442206
KEGG IDC09403
InChIKeyWIQOUTANBFOBPB-KIVXNUBRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H20O7/c1-8(2)16(20)24-12-6-10-5-11(23-18(10)22)7-19(4)15(26-19)14-13
(12)9(3)17(21)25-14/h5,11-15H,1,3,6-7H2,2,4H3/t11-,12-,13+,14-,15+,19+/m0/s1
SMILES[C@]12([H])OC(C(=C)[C@]1([H])[C@@H](OC(=O)C(=C)C)CC1=C[C@]([H])(OC1=O)C[C@]1(O[C
@]21[H])C)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
333.51Topological Polar
Surface Area
95.57Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
7
 logP2.81Molar
Refractivity
90.24