Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07050030
Common NameAcetoacetyl-CoA (W)
Systematic NameAcetoacetyl-CoA
Synonyms-
Exact Mass
851.1363 (neutral)    Calculate m/z:
FormulaC25H40N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem CID16061175
KEGG IDC00332
HMDB IDHMDB01484
CHEBI ID15345
InChIKeyOJFDKHTZOUZBOS-OROZBJLNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2
,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-
17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28
,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18?,19+,20+,24-/m1/s1
SMILES[H][C@@](C(COP(O)(OP(O)(=O)OC[C@@H]1[C@@H](C([C@@H](O1)N1C=NC2C(=NC=NC1=2)N)O)OP
(O)(O)=O)=O)(C)C)(C(=O)NCCC(=O)NCCSC(CC(=O)C)=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms54Rings3Aromatic Rings2Rotatable Bonds22
 van der Waals
Molecular Volume
674.28Topological Polar
Surface Area
382.77Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
22
 logP1.90Molar
Refractivity
186.34