Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103880002
Common Name3-Gymnomitren-15-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 4Gymnomitrane sesquiterpenoids [PR010388]
PubChem CID42608206
InChIKeyGVADVPQNXLRSBB-KBXIAJHMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H22O/c1-13-8-5-11(10-16)12(9-13)14(2)6-4-7-15(13,14)3/h5,10,12H,4,6-
9H2,1-3H3/t12-,13-,14+,15+/m1/s1
SMILESC1C=C(C=O)[C@@H]2[C@]3(C)CCC[C@@]3(C)[C@@]1(C)C2
StatusActive
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
 logP3.74Molar
Refractivity
65.04