Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0106030003
Common NameMonocyclic botryococcane
Systematic Name-
Synonyms-
Exact Mass
476.5321 (neutral)    Calculate m/z:
FormulaC34H68
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Botryococcene triterpenoids [PR010603]
PubChem CID42608285
InChIKeyFQHXBUADMKQNAG-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C34H68/c1-13-34(12,23-21-30(8)32-19-18-31(9)33(10,11)24-32)22-20-26(4)1
4-15-28(6)29(7)17-16-27(5)25(2)3/h25-32H,13-24H2,1-12H3
SMILESC1(CCC(CC1(C)C)C(C)CCC(CCC(C)CCC(C)C(C)CCC(C)C(C)C)(CC)C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings1Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
584.40Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP11.82Molar
Refractivity
156.28