Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103740001
Common NamePentalen-13-al
Systematic Name-
Synonyms-
Exact Mass
218.1671 (neutral)    Calculate m/z:
FormulaC15H22O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Pentalenane sesquiterpenoids [PR010374]
PubChem CID42608188
InChIKeyJWMGZDVPJPOYGL-DPBOGPHSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H22O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,8,10,12-13H
,4-5,7,9H2,1-3H3/t10-,12?,13?,15-/m1/s1
SMILESC12CC(C)(C)C[C@]31[C@H](C)CCC3C(C=O)=C2
StatusActive
ReferencesFraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 2006, 23, 943-972.
Calculated physicochemical properties (?):
 Heavy Atoms16Rings3Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
234.49Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP3.59Molar
Refractivity
64.97