Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07050309
Common Namecyclohexa-1,4-diene-1-carbonyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,4-diene-1-carbonyl)
sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]
dihydrogen diphosphate}
SynonymsCyclohex-1,4-diene-1-carbonyl-CoA;Cyclohex-1,4-dienecarbonyl-CoA;cyclohex-1,4-
diene-1-carboxyl-coenzyme A;cyclohexa-1,4-diene-1-carbonyl-coenzyme A
Exact Mass
873.1571 (neutral)    Calculate m/z:
FormulaC28H42N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
AbbrevCoA 7:3
PubChem CID9543195
CHEBI ID28443
InChIKeyWBFPJXYSCWCOLU-TYHXJLICSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-4,7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
Click to highlight InChI
SMILES
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(C2=CCC=CC2)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms56Rings4Aromatic Rings2Rotatable Bonds21
 van der Waals
Molecular Volume
702.39Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP3.19Molar
Refractivity
197.50