Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103420001
Common NameParthenin
Systematic Name-
Synonyms-
Exact Mass
262.1205 (neutral)    Calculate m/z:
FormulaC15H18O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Pseudoguaiane sesquiterpenoids [PR010342]
PubChem CID442288
KEGG IDC09523
InChIKeyLLQCRTZROWMVOL-JISBIHODSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,
10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1
SMILES[C@@]12(C)C(=O)C=C[C@@]1(O)[C@@H](C)CC[C@@]1([H])C(C(=O)O[C@@]21[H])=C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings3Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
255.58Topological Polar
Surface Area
65.67Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP1.96Molar
Refractivity
69.14