Hmdb loader

Showing metabocard for Acetoacetyl-CoA (HMDB0001484)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (19) Show 19 proteinsXML
enzymes (19) Show 19 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:10 UTC
HMDB IDHMDB0001484
Secondary Accession Numbers
  • HMDB0011665
  • HMDB01484
  • HMDB11665
Metabolite Identification
Common NameAcetoacetyl-CoA
DescriptionAcetoacetyl-CoA belongs to the class of organic compounds known as aminopiperidines. Aminopiperidines are compounds containing a piperidine that carries an amino group. Acetoacetyl-CoA is a strong basic compound (based on its pKa). In humans, acetoacetyl-CoA is involved in the metabolic disorder called the short-chain 3-hydroxyacyl-CoA dehydrogenase deficiency (HADH) pathway. Acetoacetyl-CoA is an intermediate in the metabolism of butanoate. It is a substrate for succinyl-CoA:3-ketoacid-coenzyme A transferase, hydroxymethylglutaryl-CoA synthase, short-chain 3-hydroxyacyl-CoA dehydrogenase, peroxisomal bifunctional enzyme, acetyl-CoA acetyltransferase, and 3-ketoacyl-CoA thiolase.
Structure
Data?1588353137
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001484 (Acetoacetyl-CoA)


  Mrv1652306222023462D          

 59 61  0  0  1  0            999 V2000
    1.5749   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8883   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    8.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7133   12.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0280    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3874    5.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5711    8.2834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1409   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6931    5.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8768    8.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3248    8.6189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7133   14.0584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4468    5.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6069    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4643    7.2914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7133   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5330    4.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1142    5.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2743    6.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9394    5.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7999    6.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   15.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6973    8.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   14.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   15.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3312    9.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4353   10.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2701   10.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5547   10.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7297    9.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    9.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6574    7.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4963    9.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   10.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8832    9.9779    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422    9.9334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.1709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   14.4709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6143    9.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1725    8.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1533    7.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   13.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2882    7.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  1  0  0  0
 15  4  1  0  0  0  0
 16  8  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 10  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27  6  1  4  0  0  0
 27 15  2  0  0  0  0
 28  5  1  4  0  0  0
 28 23  2  0  0  0  0
 29 11  2  0  0  0  0
 29 21  1  0  0  0  0
 30 11  1  0  0  0  0
 30 22  2  0  0  0  0
 31 12  2  0  0  0  0
 31 17  1  0  0  0  0
 32 12  1  0  0  0  0
 32 22  1  0  0  0  0
 24 32  1  1  0  0  0
 33 13  2  0  0  0  0
 34 15  1  0  0  0  0
 35 16  2  0  0  0  0
 18 36  1  6  0  0  0
 20 37  1  6  0  0  0
 38 23  1  0  0  0  0
 46  9  1  0  0  0  0
 47 10  1  0  0  0  0
 48 14  1  0  0  0  0
 48 24  1  0  0  0  0
 19 49  1  1  0  0  0
 51 39  1  0  0  0  0
 51 40  1  0  0  0  0
 51 41  2  0  0  0  0
 51 49  1  0  0  0  0
 52 42  1  0  0  0  0
 52 43  2  0  0  0  0
 52 46  1  0  0  0  0
 52 50  1  0  0  0  0
 53 44  1  0  0  0  0
 53 45  2  0  0  0  0
 53 47  1  0  0  0  0
 53 50  1  0  0  0  0
 54  7  1  0  0  0  0
 54 16  1  0  0  0  0
 14 55  1  6  0  0  0
 18 56  1  1  0  0  0
 19 57  1  1  0  0  0
 20 58  1  6  0  0  0
 24 59  1  6  0  0  0
M  END
Download

3D MOL for HMDB0001484 (Acetoacetyl-CoA)

HMDB0001484
     RDKit          3D
Acetoacetyl-CoA
 94 96  0  0  0  0  0  0  0  0999 V2000
   13.3680   -2.9999   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6355   -1.6877   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6134   -1.6503   -2.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9098   -0.5056   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7964    0.4963   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7687    1.2350   -1.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5536    0.5754    0.8680 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3759    1.9125    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5933    1.5513   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8728    0.3264   -0.5302 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    0.2145    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6245    1.1836    1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2040   -1.0649    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966   -1.1217    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498   -0.6103    0.7137 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    0.6381    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    1.6879    0.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    0.8367   -0.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1033    2.0351   -1.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    1.0119    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.2345    1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922   -0.1736    1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    1.1908   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    0.1014   -0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705    0.2639   -1.6240 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.7775    1.5781   -1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189    0.3885   -3.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -1.0277   -1.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714   -1.0035    0.0121 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5084   -2.4187    0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   -0.4992    1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062   -0.0073    0.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4564   -0.4664   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6458    0.4683   -0.7143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6467   -0.0322   -1.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8525    0.0614   -0.8278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8298   -0.8876   -1.3077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7432   -1.8345   -2.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9194   -2.4740   -2.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7800   -1.9355   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0859   -2.1668   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8087   -3.1863   -1.7873 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6685   -1.4281   -0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0253   -0.4402    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7456   -0.2132    0.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0835   -0.9275   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4296   -0.2538    0.6052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3876    0.1111    1.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1810    0.6108    0.6941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6162    1.8989    0.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9554    2.4853    2.4168 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.6252    1.3380    3.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5814    3.3957    2.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    3.4582    3.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2701   -3.6289   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5698   -3.5212   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598   -2.8725    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0475   -0.8561    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8578    0.0062   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7021    2.0649    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9622    2.8558    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8394    2.3366   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    1.4446   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0613   -0.5135   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1191   -1.5646   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9479   -1.7648    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439   -0.5896    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878   -2.1959    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752   -1.3814    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691    0.0087   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    1.8055   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    3.0363    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093    2.6127    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    1.9019    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -0.2369    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -1.0755    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -0.0679    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    2.1464   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    1.4081    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -0.4233   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    0.3978    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722   -0.5937   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7238   -1.4779   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3204    1.4301   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1857    1.1057   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8408   -2.0371   -2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1912   -3.9603   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9663   -3.1938   -2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4758    0.1673    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1427   -1.3298    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7158   -0.7033    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4779    0.2229    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7213    3.8159    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8097    2.9474    3.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  4 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 18 70  1  6
 19 71  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 27 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  6
 36 85  1  1
 38 86  1  0
 42 87  1  0
 42 88  1  0
 44 89  1  0
 47 90  1  6
 48 91  1  0
 49 92  1  1
 53 93  1  0
 54 94  1  0
M  END
Download

3D SDF for HMDB0001484 (Acetoacetyl-CoA)


  Mrv1652306222023462D          

 59 61  0  0  1  0            999 V2000
    1.5749   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8883   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    8.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7133   12.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0280    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3874    5.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5711    8.2834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1409   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6931    5.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8768    8.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3248    8.6189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7133   14.0584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4468    5.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6069    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4643    7.2914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7133   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5330    4.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1142    5.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2743    6.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9394    5.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7999    6.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   15.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6973    8.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   14.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   15.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3312    9.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4353   10.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2701   10.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5547   10.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7297    9.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    9.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6574    7.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4963    9.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   10.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8832    9.9779    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422    9.9334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.1709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   14.4709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6143    9.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1725    8.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1533    7.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   13.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2882    7.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  1  0  0  0
 15  4  1  0  0  0  0
 16  8  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 10  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27  6  1  4  0  0  0
 27 15  2  0  0  0  0
 28  5  1  4  0  0  0
 28 23  2  0  0  0  0
 29 11  2  0  0  0  0
 29 21  1  0  0  0  0
 30 11  1  0  0  0  0
 30 22  2  0  0  0  0
 31 12  2  0  0  0  0
 31 17  1  0  0  0  0
 32 12  1  0  0  0  0
 32 22  1  0  0  0  0
 24 32  1  1  0  0  0
 33 13  2  0  0  0  0
 34 15  1  0  0  0  0
 35 16  2  0  0  0  0
 18 36  1  6  0  0  0
 20 37  1  6  0  0  0
 38 23  1  0  0  0  0
 46  9  1  0  0  0  0
 47 10  1  0  0  0  0
 48 14  1  0  0  0  0
 48 24  1  0  0  0  0
 19 49  1  1  0  0  0
 51 39  1  0  0  0  0
 51 40  1  0  0  0  0
 51 41  2  0  0  0  0
 51 49  1  0  0  0  0
 52 42  1  0  0  0  0
 52 43  2  0  0  0  0
 52 46  1  0  0  0  0
 52 50  1  0  0  0  0
 53 44  1  0  0  0  0
 53 45  2  0  0  0  0
 53 47  1  0  0  0  0
 53 50  1  0  0  0  0
 54  7  1  0  0  0  0
 54 16  1  0  0  0  0
 14 55  1  6  0  0  0
 18 56  1  1  0  0  0
 19 57  1  1  0  0  0
 20 58  1  6  0  0  0
 24 59  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0001484

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(C)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=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

> <INCHI_KEY>
OJFDKHTZOUZBOS-CITAKDKDSA-N

> <FORMULA>
C25H40N7O18P3S

> <MOLECULAR_WEIGHT>
851.607

> <EXACT_MASS>
851.136337737

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
76.32585830022896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-5.659765144675456

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207333749432

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787812126561

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053103602433

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
182.1032

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetoacetyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001484 (Acetoacetyl-CoA)

HMDB0001484
     RDKit          3D
Acetoacetyl-CoA
 94 96  0  0  0  0  0  0  0  0999 V2000
   13.3680   -2.9999   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6355   -1.6877   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6134   -1.6503   -2.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9098   -0.5056   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7964    0.4963   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7687    1.2350   -1.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5536    0.5754    0.8680 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3759    1.9125    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5933    1.5513   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8728    0.3264   -0.5302 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    0.2145    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6245    1.1836    1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2040   -1.0649    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966   -1.1217    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498   -0.6103    0.7137 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    0.6381    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    1.6879    0.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    0.8367   -0.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1033    2.0351   -1.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    1.0119    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.2345    1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922   -0.1736    1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    1.1908   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    0.1014   -0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705    0.2639   -1.6240 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.7775    1.5781   -1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189    0.3885   -3.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -1.0277   -1.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714   -1.0035    0.0121 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5084   -2.4187    0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   -0.4992    1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062   -0.0073    0.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4564   -0.4664   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6458    0.4683   -0.7143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6467   -0.0322   -1.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8525    0.0614   -0.8278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8298   -0.8876   -1.3077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7432   -1.8345   -2.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9194   -2.4740   -2.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7800   -1.9355   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0859   -2.1668   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8087   -3.1863   -1.7873 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6685   -1.4281   -0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0253   -0.4402    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7456   -0.2132    0.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0835   -0.9275   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4296   -0.2538    0.6052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3876    0.1111    1.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1810    0.6108    0.6941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6162    1.8989    0.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9554    2.4853    2.4168 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.6252    1.3380    3.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5814    3.3957    2.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    3.4582    3.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2701   -3.6289   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5698   -3.5212   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598   -2.8725    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0475   -0.8561    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8578    0.0062   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7021    2.0649    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9622    2.8558    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8394    2.3366   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    1.4446   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0613   -0.5135   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1191   -1.5646   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9479   -1.7648    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439   -0.5896    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878   -2.1959    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752   -1.3814    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691    0.0087   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    1.8055   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    3.0363    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093    2.6127    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    1.9019    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -0.2369    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -1.0755    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -0.0679    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    2.1464   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    1.4081    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -0.4233   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    0.3978    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722   -0.5937   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7238   -1.4779   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3204    1.4301   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1857    1.1057   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8408   -2.0371   -2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1912   -3.9603   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9663   -3.1938   -2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4758    0.1673    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1427   -1.3298    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7158   -0.7033    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4779    0.2229    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7213    3.8159    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8097    2.9474    3.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  4 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 18 70  1  6
 19 71  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 27 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  6
 36 85  1  1
 38 86  1  0
 42 87  1  0
 42 88  1  0
 44 89  1  0
 47 90  1  6
 48 91  1  0
 49 92  1  1
 53 93  1  0
 54 94  1  0
M  END
Download

PDB for HMDB0001484 (Acetoacetyl-CoA)

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0       2.940  27.012   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.938  24.702   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.858  24.702   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.063  26.242   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.397  27.012   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.062  27.012   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.729  26.242   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.272  27.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.399  16.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.398  23.162   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -26.186  12.162   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -21.256  10.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.606  26.242   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -19.733  15.462   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.730  27.012   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.061  26.242   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -23.694  10.352   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -22.170  14.944   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -21.140  16.089   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.398  26.242   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -25.101   9.726   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -23.533  11.884   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.064  27.012   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -21.400  13.611   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.398  24.702   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0     -25.262   8.194   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -6.396  26.242   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0     -11.731  26.242   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0     -26.347  10.631   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0     -24.779  12.789   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0     -22.287   9.726   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0     -22.026  12.204   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       1.606  24.702   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.730  28.552   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.061  24.702   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -23.702  15.105   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -15.732  27.012   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -13.064  28.552   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -19.285  17.481   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -21.346  19.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -19.171  19.656   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -17.835  19.876   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -16.295  17.209   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -17.272  20.852   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -14.192  20.852   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -18.399  17.772   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -15.732  22.392   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -19.894  13.931   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -21.460  17.595   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -15.732  19.312   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0     -20.315  18.625   0.000  0.00  0.00           P+0
HETATM   52  P   UNK     0     -17.065  18.542   0.000  0.00  0.00           P+0
HETATM   53  P   UNK     0     -15.732  20.852   0.000  0.00  0.00           P+0
HETATM   54  S   UNK     0      -2.395  27.012   0.000  0.00  0.00           S+0
HETATM   55  H   UNK     0     -19.813  17.000   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0     -22.722  16.382   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0     -20.819  14.582   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0     -13.064  25.472   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0     -22.938  13.530   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4    5   15                                                       
CONECT    5    4   28                                                       
CONECT    6    7   27                                                       
CONECT    7    6   54                                                       
CONECT    8   13   16                                                       
CONECT    9   14   46                                                       
CONECT   10   25   47                                                       
CONECT   11   29   30                                                       
CONECT   12   31   32                                                       
CONECT   13    1    8   33                                                  
CONECT   14    9   19   48   55                                             
CONECT   15    4   27   34                                                  
CONECT   16    8   35   54                                                  
CONECT   17   21   22   31                                                  
CONECT   18   19   24   36   56                                             
CONECT   19   14   18   49   57                                             
CONECT   20   23   25   37   58                                             
CONECT   21   17   26   29                                                  
CONECT   22   17   30   32                                                  
CONECT   23   20   28   38                                                  
CONECT   24   18   32   48   59                                             
CONECT   25    2    3   10   20                                             
CONECT   26   21                                                            
CONECT   27    6   15                                                       
CONECT   28    5   23                                                       
CONECT   29   11   21                                                       
CONECT   30   11   22                                                       
CONECT   31   12   17                                                       
CONECT   32   12   22   24                                                  
CONECT   33   13                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   18                                                            
CONECT   37   20                                                            
CONECT   38   23                                                            
CONECT   39   51                                                            
CONECT   40   51                                                            
CONECT   41   51                                                            
CONECT   42   52                                                            
CONECT   43   52                                                            
CONECT   44   53                                                            
CONECT   45   53                                                            
CONECT   46    9   52                                                       
CONECT   47   10   53                                                       
CONECT   48   14   24                                                       
CONECT   49   19   51                                                       
CONECT   50   52   53                                                       
CONECT   51   39   40   41   49                                             
CONECT   52   42   43   46   50                                             
CONECT   53   44   45   47   50                                             
CONECT   54    7   16                                                       
CONECT   55   14                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   24                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END
Download

3D PDB for HMDB0001484 (Acetoacetyl-CoA)

COMPND    HMDB0001484
HETATM    1  C1  UNL     1      13.368  -3.000  -0.555  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.636  -1.688  -1.190  1.00  0.00           C  
HETATM    3  O1  UNL     1      13.613  -1.650  -2.417  1.00  0.00           O  
HETATM    4  C3  UNL     1      13.910  -0.506  -0.343  1.00  0.00           C  
HETATM    5  C4  UNL     1      12.796   0.496  -0.424  1.00  0.00           C  
HETATM    6  O2  UNL     1      12.769   1.235  -1.377  1.00  0.00           O  
HETATM    7  S1  UNL     1      11.554   0.575   0.868  1.00  0.00           S  
HETATM    8  C5  UNL     1      10.376   1.912   0.465  1.00  0.00           C  
HETATM    9  C6  UNL     1       9.593   1.551  -0.766  1.00  0.00           C  
HETATM   10  N1  UNL     1       8.873   0.326  -0.530  1.00  0.00           N  
HETATM   11  C7  UNL     1       7.892   0.214   0.493  1.00  0.00           C  
HETATM   12  O3  UNL     1       7.625   1.184   1.216  1.00  0.00           O  
HETATM   13  C8  UNL     1       7.204  -1.065   0.678  1.00  0.00           C  
HETATM   14  C9  UNL     1       5.897  -1.122   1.347  1.00  0.00           C  
HETATM   15  N2  UNL     1       4.750  -0.610   0.714  1.00  0.00           N  
HETATM   16  C10 UNL     1       4.374   0.638   0.256  1.00  0.00           C  
HETATM   17  O4  UNL     1       5.059   1.688   0.307  1.00  0.00           O  
HETATM   18  C11 UNL     1       3.020   0.837  -0.384  1.00  0.00           C  
HETATM   19  O5  UNL     1       3.103   2.035  -1.128  1.00  0.00           O  
HETATM   20  C12 UNL     1       1.934   1.012   0.652  1.00  0.00           C  
HETATM   21  C13 UNL     1       2.309   2.235   1.467  1.00  0.00           C  
HETATM   22  C14 UNL     1       1.892  -0.174   1.571  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.614   1.191  -0.048  1.00  0.00           C  
HETATM   24  O6  UNL     1       0.307   0.101  -0.822  1.00  0.00           O  
HETATM   25  P1  UNL     1      -1.170   0.264  -1.624  1.00  0.00           P  
HETATM   26  O7  UNL     1      -1.778   1.578  -1.199  1.00  0.00           O  
HETATM   27  O8  UNL     1      -0.819   0.389  -3.286  1.00  0.00           O  
HETATM   28  O9  UNL     1      -2.204  -1.028  -1.414  1.00  0.00           O  
HETATM   29  P2  UNL     1      -3.071  -1.004   0.012  1.00  0.00           P  
HETATM   30  O10 UNL     1      -3.508  -2.419   0.406  1.00  0.00           O  
HETATM   31  O11 UNL     1      -2.052  -0.499   1.293  1.00  0.00           O  
HETATM   32  O12 UNL     1      -4.406  -0.007   0.016  1.00  0.00           O  
HETATM   33  C16 UNL     1      -5.456  -0.466  -0.760  1.00  0.00           C  
HETATM   34  C17 UNL     1      -6.646   0.468  -0.714  1.00  0.00           C  
HETATM   35  O13 UNL     1      -7.647  -0.032  -1.502  1.00  0.00           O  
HETATM   36  C18 UNL     1      -8.853   0.061  -0.828  1.00  0.00           C  
HETATM   37  N3  UNL     1      -9.830  -0.888  -1.308  1.00  0.00           N  
HETATM   38  C19 UNL     1      -9.743  -1.835  -2.232  1.00  0.00           C  
HETATM   39  N4  UNL     1     -10.919  -2.474  -2.339  1.00  0.00           N  
HETATM   40  C20 UNL     1     -11.780  -1.935  -1.472  1.00  0.00           C  
HETATM   41  C21 UNL     1     -13.086  -2.167  -1.136  1.00  0.00           C  
HETATM   42  N5  UNL     1     -13.809  -3.186  -1.787  1.00  0.00           N  
HETATM   43  N6  UNL     1     -13.669  -1.428  -0.194  1.00  0.00           N  
HETATM   44  C22 UNL     1     -13.025  -0.440   0.463  1.00  0.00           C  
HETATM   45  N7  UNL     1     -11.746  -0.213   0.133  1.00  0.00           N  
HETATM   46  C23 UNL     1     -11.084  -0.927  -0.819  1.00  0.00           C  
HETATM   47  C24 UNL     1      -8.430  -0.254   0.605  1.00  0.00           C  
HETATM   48  O14 UNL     1      -9.388   0.111   1.519  1.00  0.00           O  
HETATM   49  C25 UNL     1      -7.181   0.611   0.694  1.00  0.00           C  
HETATM   50  O15 UNL     1      -7.616   1.899   0.982  1.00  0.00           O  
HETATM   51  P3  UNL     1      -6.955   2.485   2.417  1.00  0.00           P  
HETATM   52  O16 UNL     1      -6.625   1.338   3.361  1.00  0.00           O  
HETATM   53  O17 UNL     1      -5.581   3.396   2.076  1.00  0.00           O  
HETATM   54  O18 UNL     1      -8.088   3.458   3.170  1.00  0.00           O  
HETATM   55  H1  UNL     1      14.270  -3.629  -0.479  1.00  0.00           H  
HETATM   56  H2  UNL     1      12.570  -3.521  -1.149  1.00  0.00           H  
HETATM   57  H3  UNL     1      12.960  -2.872   0.471  1.00  0.00           H  
HETATM   58  H4  UNL     1      14.047  -0.856   0.704  1.00  0.00           H  
HETATM   59  H5  UNL     1      14.858   0.006  -0.680  1.00  0.00           H  
HETATM   60  H6  UNL     1       9.702   2.065   1.308  1.00  0.00           H  
HETATM   61  H7  UNL     1      10.962   2.856   0.322  1.00  0.00           H  
HETATM   62  H8  UNL     1       8.839   2.337  -0.996  1.00  0.00           H  
HETATM   63  H9  UNL     1      10.245   1.445  -1.664  1.00  0.00           H  
HETATM   64  H10 UNL     1       9.061  -0.514  -1.120  1.00  0.00           H  
HETATM   65  H11 UNL     1       7.119  -1.565  -0.352  1.00  0.00           H  
HETATM   66  H12 UNL     1       7.948  -1.765   1.183  1.00  0.00           H  
HETATM   67  H13 UNL     1       6.044  -0.590   2.374  1.00  0.00           H  
HETATM   68  H14 UNL     1       5.688  -2.196   1.657  1.00  0.00           H  
HETATM   69  H15 UNL     1       3.975  -1.381   0.517  1.00  0.00           H  
HETATM   70  H16 UNL     1       2.769   0.009  -1.042  1.00  0.00           H  
HETATM   71  H17 UNL     1       3.616   1.806  -1.949  1.00  0.00           H  
HETATM   72  H18 UNL     1       2.736   3.036   0.827  1.00  0.00           H  
HETATM   73  H19 UNL     1       1.509   2.613   2.104  1.00  0.00           H  
HETATM   74  H20 UNL     1       3.141   1.902   2.138  1.00  0.00           H  
HETATM   75  H21 UNL     1       2.802  -0.237   2.193  1.00  0.00           H  
HETATM   76  H22 UNL     1       1.699  -1.076   0.978  1.00  0.00           H  
HETATM   77  H23 UNL     1       0.976  -0.068   2.233  1.00  0.00           H  
HETATM   78  H24 UNL     1       0.694   2.146  -0.638  1.00  0.00           H  
HETATM   79  H25 UNL     1      -0.160   1.408   0.731  1.00  0.00           H  
HETATM   80  H26 UNL     1      -0.418  -0.423  -3.644  1.00  0.00           H  
HETATM   81  H27 UNL     1      -2.312   0.398   1.610  1.00  0.00           H  
HETATM   82  H28 UNL     1      -5.072  -0.594  -1.789  1.00  0.00           H  
HETATM   83  H29 UNL     1      -5.724  -1.478  -0.386  1.00  0.00           H  
HETATM   84  H30 UNL     1      -6.320   1.430  -1.135  1.00  0.00           H  
HETATM   85  H31 UNL     1      -9.186   1.106  -0.856  1.00  0.00           H  
HETATM   86  H32 UNL     1      -8.841  -2.037  -2.799  1.00  0.00           H  
HETATM   87  H33 UNL     1     -14.191  -3.960  -1.204  1.00  0.00           H  
HETATM   88  H34 UNL     1     -13.966  -3.194  -2.800  1.00  0.00           H  
HETATM   89  H35 UNL     1     -13.476   0.167   1.224  1.00  0.00           H  
HETATM   90  H36 UNL     1      -8.143  -1.330   0.668  1.00  0.00           H  
HETATM   91  H37 UNL     1      -9.716  -0.703   2.018  1.00  0.00           H  
HETATM   92  H38 UNL     1      -6.478   0.223   1.455  1.00  0.00           H  
HETATM   93  H39 UNL     1      -5.721   3.816   1.172  1.00  0.00           H  
HETATM   94  H40 UNL     1      -8.810   2.947   3.623  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    3    4
CONECT    4    5   58   59
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64
CONECT   11   12   12   13
CONECT   13   14   65   66
CONECT   14   15   67   68
CONECT   15   16   69
CONECT   16   17   17   18
CONECT   18   19   20   70
CONECT   19   71
CONECT   20   21   22   23
CONECT   21   72   73   74
CONECT   22   75   76   77
CONECT   23   24   78   79
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   80
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   81
CONECT   32   33
CONECT   33   34   82   83
CONECT   34   35   49   84
CONECT   35   36
CONECT   36   37   47   85
CONECT   37   38   46
CONECT   38   39   39   86
CONECT   39   40
CONECT   40   41   41   46
CONECT   41   42   43
CONECT   42   87   88
CONECT   43   44   44
CONECT   44   45   89
CONECT   45   46   46
CONECT   47   48   49   90
CONECT   48   91
CONECT   49   50   92
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53   93
CONECT   54   94
END
Download

SMILES for HMDB0001484 (Acetoacetyl-CoA)

[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(C)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O
Download

INCHI for HMDB0001484 (Acetoacetyl-CoA)

InChI=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
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Acetoacetyl-CoAChEBI
Acetoacetyl coenzyme AChEBI
S-Acetoacetyl-CoAChEBI
S-Acetoacetyl-coenzym aChEBI
S-Acetoacetyl-coenzyme AChEBI
Acetoacetyl CoAMeSH
Chemical FormulaC25H40N7O18P3S
Average Molecular Weight851.607
Monoisotopic Molecular Weight851.136337737
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Nameacetoacetyl-coa
CAS Registry Number1420-36-6
SMILES
CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=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
InChI KeyOJFDKHTZOUZBOS-CITAKDKDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminopiperidines. Aminopiperidines are compounds containing a piperidine that carries an amino group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassAminopiperidines
Direct ParentAminopiperidines
Alternative Parents
Substituents
  • 4-aminopiperidine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.83 g/LALOGPS
logP-0.24ALOGPS
logP-5.7ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area380.7 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity182.1 m³·mol⁻¹ChemAxon
Polarizability76.33 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+209.33430932474
DeepCCS[M-H]-207.68130932474
DeepCCS[M-2H]-241.71530932474
DeepCCS[M+Na]+216.36530932474
AllCCS[M+H]+255.932859911
AllCCS[M+H-H2O]+256.332859911
AllCCS[M+NH4]+255.532859911
AllCCS[M+Na]+255.332859911
AllCCS[M-H]-254.532859911
AllCCS[M+Na-2H]-258.632859911
AllCCS[M+HCOO]-263.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Acetoacetyl-CoACC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N5769.4Standard polar33892256
Acetoacetyl-CoACC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N4323.3Standard non polar33892256
Acetoacetyl-CoACC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N6490.2Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetoacetyl-CoA n/a 59V, negative-QTOFsplash10-000i-0004009000-9559fa356f1bae03b7ca2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetoacetyl-CoA n/a 59V, negative-QTOFsplash10-0a4i-0269300000-d5574d3fd84812c0057d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetoacetyl-CoA n/a 59V, negative-QTOFsplash10-05n1-0009600000-a29b94fc4d454c655bab2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetoacetyl-CoA n/a 59V, negative-QTOFsplash10-000i-0001209000-21979fdba010c3871c5a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetoacetyl-CoA Orbitrap 42V, negative-QTOFsplash10-0udi-0000000090-aa1f97ad009df4ad94392020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetoacetyl-CoA Orbitrap 57V, negative-QTOFsplash10-0udi-0000100490-97b56edeb43a5d82ba852020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetoacetyl-CoA Orbitrap 71V, negative-QTOFsplash10-014i-0000910830-9d7a9bb5d2817f98fbf12020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetoacetyl-CoA Orbitrap 93V, negative-QTOFsplash10-0ar9-0101901000-ee3c1d5ebb3142f3c5af2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetoacetyl-CoA Orbitrap 115V, negative-QTOFsplash10-0a6r-5524900000-2d745cfa452462059e2c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetoacetyl-CoA Orbitrap 136V, negative-QTOFsplash10-056r-9513200000-037d88669e973d0dff1c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetoacetyl-CoA Orbitrap 158V, negative-QTOFsplash10-004i-9400000000-fca9f3020e4e007e81642020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetoacetyl-CoA Orbitrap 187V, negative-QTOFsplash10-004i-9300000000-13ad94b2682d99b6234d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetoacetyl-CoA Orbitrap 216V, negative-QTOFsplash10-004i-9200000000-32dfa0b8d343e2eb7b7b2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetoacetyl-CoA Orbitrap 260V, negative-QTOFsplash10-004i-9100000000-6461ef6280ce0db781b22020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetoacetyl-CoA n/a 59V, negative-QTOFsplash10-014i-0000000900-727bb0c3c925e7bbeba42020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetoacetyl-CoA n/a 59V, negative-QTOFsplash10-00di-0190000000-0e093fb5398057b2093d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetoacetyl-CoA n/a 59V, negative-QTOFsplash10-0a4i-0900000000-b4c90f8c858e783159b82020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetoacetyl-CoA n/a 59V, negative-QTOFsplash10-0udl-0018900000-91aaf6888a10aac16f572020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetoacetyl-CoA n/a 59V, negative-QTOFsplash10-00xr-0092000000-2dd3c44dfb7a39ee9a592020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetoacetyl-CoA 10V, Positive-QTOFsplash10-000i-1912000130-163ca7231778bddd97392015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetoacetyl-CoA 20V, Positive-QTOFsplash10-000i-0913000000-4f4f26abcf9b0d9f285e2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetoacetyl-CoA 40V, Positive-QTOFsplash10-000i-2911000000-cc9acdeb298fa6ebbdb72015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetoacetyl-CoA 10V, Negative-QTOFsplash10-001i-9730140350-cefdc8a0886f8e9e2b862015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetoacetyl-CoA 20V, Negative-QTOFsplash10-001i-5910110010-51e3282fd98f872b9ff52015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetoacetyl-CoA 40V, Negative-QTOFsplash10-057i-6900100000-4a6e405bfbd488ea01d42015-09-15Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
  • Mitochondria
  • Peroxisome
Biospecimen LocationsNot Available
Tissue Locations
  • Fibroblasts
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03059
Phenol Explorer Compound IDNot Available
FooDB IDFDB022648
KNApSAcK IDC00007269
Chemspider ID83198
KEGG Compound IDC00332
BioCyc IDACETOACETYL-COA
BiGG IDNot Available
Wikipedia LinkAcetoacetyl-CoA
METLIN IDNot Available
PubChem Compound92153
PDB IDNot Available
ChEBI ID15345
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Clayton PT, Eaton S, Aynsley-Green A, Edginton M, Hussain K, Krywawych S, Datta V, Malingre HE, Berger R, van den Berg IE: Hyperinsulinism in short-chain L-3-hydroxyacyl-CoA dehydrogenase deficiency reveals the importance of beta-oxidation in insulin secretion. J Clin Invest. 2001 Aug;108(3):457-65. [PubMed:11489939 ]

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Acetyl-CoA acetyltransferase, cytosolic
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
ACAT2
Uniprot ID:
Q9BWD1
Molecular weight:
41350.5
Reactions
Acetyl-CoA → Coenzyme A + Acetoacetyl-CoAdetails
Enzyme Details
2. 3-ketoacyl-CoA thiolase, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Abolishes BNIP3-mediated apoptosis and mitochondrial damage.
Gene Name:
ACAA2
Uniprot ID:
P42765
Molecular weight:
41923.82
Enzyme Details
3. Acetyl-CoA acetyltransferase, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Plays a major role in ketone body metabolism.
Gene Name:
ACAT1
Uniprot ID:
P24752
Molecular weight:
45199.2
Reactions
Acetyl-CoA → Coenzyme A + Acetoacetyl-CoAdetails
Enzyme Details
4. Hydroxymethylglutaryl-CoA synthase, mitochondrial
General function:
Involved in hydroxymethylglutaryl-CoA synthase activity
Specific function:
This enzyme condenses acetyl-CoA with acetoacetyl-CoA to form HMG-CoA, which is the substrate for HMG-CoA reductase.
Gene Name:
HMGCS2
Uniprot ID:
P54868
Molecular weight:
52481.065
Reactions
Acetyl-CoA + Water + Acetoacetyl-CoA → 3-Hydroxy-3-methylglutaryl-CoA + Coenzyme Adetails
3-Hydroxy-3-methylglutaryl-CoA + Coenzyme A → Acetyl-CoA + Water + Acetoacetyl-CoAdetails
Enzyme Details
5. 3-ketoacyl-CoA thiolase, peroxisomal
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
ACAA1
Uniprot ID:
P09110
Molecular weight:
34664.46
Enzyme Details
6. Trifunctional enzyme subunit beta, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
HADHB
Uniprot ID:
P55084
Molecular weight:
51293.955
Enzyme Details
7. Hydroxymethylglutaryl-CoA synthase, cytoplasmic
General function:
Involved in hydroxymethylglutaryl-CoA synthase activity
Specific function:
This enzyme condenses acetyl-CoA with acetoacetyl-CoA to form HMG-CoA, which is the substrate for HMG-CoA reductase.
Gene Name:
HMGCS1
Uniprot ID:
Q01581
Molecular weight:
57293.105
Reactions
Acetyl-CoA + Water + Acetoacetyl-CoA → 3-Hydroxy-3-methylglutaryl-CoA + Coenzyme Adetails
3-Hydroxy-3-methylglutaryl-CoA + Coenzyme A → Acetyl-CoA + Water + Acetoacetyl-CoAdetails
Enzyme Details
8. 3-hydroxyacyl-CoA dehydrogenase type-2
General function:
Involved in oxidoreductase activity
Specific function:
Functions in mitochondrial tRNA maturation. Part of mitochondrial ribonuclease P, an enzyme composed of MRPP1/TRMT10C, MRPP2/HSD17B10 and MRPP3/KIAA0391, which cleaves tRNA molecules in their 5'-ends. By interacting with intracellular amyloid-beta, it may contribute to the neuronal dysfunction associated with Alzheimer disease (AD).
Gene Name:
HSD17B10
Uniprot ID:
Q99714
Molecular weight:
25983.695
Enzyme Details
9. Peroxisomal bifunctional enzyme
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
EHHADH
Uniprot ID:
Q08426
Molecular weight:
69153.26
Reactions
3-Hydroxybutyryl-CoA + NAD → Acetoacetyl-CoA + NADH + Hydrogen Iondetails
Enzyme Details
10. Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial
General function:
Involved in 3-hydroxyacyl-CoA dehydrogenase activity
Specific function:
Plays an essential role in the mitochondrial beta-oxidation of short chain fatty acids. Exerts it highest activity toward 3-hydroxybutyryl-CoA.
Gene Name:
HADH
Uniprot ID:
Q16836
Molecular weight:
36035.11
Reactions
3-Hydroxybutyryl-CoA + NAD → Acetoacetyl-CoA + NADH + Hydrogen Iondetails

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters