Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR02010004
Common NameCoenzyme Q9
Systematic Name-
Synonyms-
Exact Mass
794.6213 (neutral)    Calculate m/z:
FormulaC54H82O4
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassUbiquinones [PR0201]
LIPIDBANK IDVCQ0004
PubChem Compound ID (CID)5280473
METABOLOMICS ID-
KEGG IDC00399
HMDB IDHMDB06709
YMDB ID-
CHEBI ID16389
InChIKeyUUGXJSBPSRROMU-WJNLUYJISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(
6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)
53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,
35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+
SMILESCC(C)=CCC/C(/C)=C/CC/C(/C)=C/CC/C(/C)=C/CC/C(/C)=C/CC/C(/C)=C/CC/C(/C)=C/CC/C(/C
)=C/CC/C(/C)=C/CC1C(=O)C(OC)=C(OC)C(=O)C=1C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms58Rings1Aromatic Rings0Rotatable Bonds28
 van der Waals
Molecular Volume
931.24Topological Polar
Surface Area
52.60Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
4
 logP16.13Molar
Refractivity
251.73    
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