Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR02010003
Common NameCoenzyme Q4
Systematic Name-
Synonyms-
Exact Mass
454.3083 (neutral)    Calculate m/z:
FormulaC29H42O4
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassUbiquinones [PR0201]
LIPIDBANK IDVCQ0003
PubChem CID5283545
HMDB IDHMDB0006710
InChIKeyXGCJRRDNIMSYNC-INVBOZNNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H42O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6
)26(30)28(32-7)29(33-8)27(25)31/h12,14,16,18H,9-11,13,15,17,19H2,1-8H3/b21-14+,2
2-16+,23-18+
SMILESC1(OC)C(=O)C(C)=C(C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C)C(=O)C=1OC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
511.94Topological Polar
Surface Area
52.60Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
4
 logP7.49Molar
Refractivity
136.78