Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104480001
Common NameErogorgiaene
Systematic Name-
Synonyms-
Exact Mass
270.2348 (neutral)    Calculate m/z:
FormulaC20H30
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Serrulatane and biflorane diterpenoids [PR010448]
PubChem CID9816893
InChIKeyJWQVCYABIGUFIY-JENIJYKNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,9,1
1,13,16-17,19H,6,8,10,12H2,1-5H3/t16-,17-,19+/m0/s1
SMILESC1[C@H](C)C2C=CC(C)=CC=2[C@@H]([C@H](CC/C=C(/C)\C)C)C1
StatusActive
ReferencesNat. Prod. Rep., 2003, 20, 70-78.
Calculated physicochemical properties (?):
 Heavy Atoms20Rings2Aromatic Rings1Rotatable Bonds4
 van der Waals
Molecular Volume
308.38Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP6.36Molar
Refractivity
89.40