Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103360001
Common NameMutisianthol (W)
Systematic Name-
Synonyms-
Exact Mass
216.1514 (neutral)    Calculate m/z:
FormulaC15H20O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Mutisianthol sesquiterpenoids [PR010336]
PubChem CID10846395
InChIKeySVNPNOPENVFTBB-JQWIXIFHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H20O/c1-9(2)5-12-6-10(3)13-8-15(16)11(4)7-14(12)13/h5,7-8,10,12,16H,
6H2,1-4H3/t10-,12-/m0/s1
SMILESC1(O)C=C2[C@@H](C)C[C@H](/C=C(/C)\C)C2=CC=1C
StatusActive
ReferencesFraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 1999, 16, 21-38.
Calculated physicochemical properties (?):
 Heavy Atoms16Rings2Aromatic Rings1Rotatable Bonds1
 van der Waals
Molecular Volume
230.67Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP4.26Molar
Refractivity
68.05