Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR01070088
Common NameTorulene
Systematic Name-
Synonyms-
Exact Mass
534.4226 (neutral)    Calculate m/z:
FormulaC40H54
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA1006
PubChem CID5281253
KEGG IDC08613
CHEBI ID9638
InChIKeyAIBOHNYYKWYQMM-MXBSLTGDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
Click to highlight InChI
SMILES
C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)\C)/C)/C)/C
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
653.88Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP12.55Molar
Refractivity
183.39