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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 09:40:14 UTC

Update Date

2022-03-07 02:49:20 UTC

HMDB ID

HMDB0004047

Secondary Accession Numbers

HMDB04047

Metabolite Identification

Common Name

Adipoyl-CoA

Description

Adipoyl-CoA is formed as the degradation beta-oxidation product (CoA ester) of the dicarboxylic acid formed via w-oxidation of fatty acids in the endoplasmic reticulum. Fatty acid oxidation is an important source of energy, especially during fasting and diabetes. Although mitochondria are considered the primary site for beta-oxidation of fatty acids for energy utilization, peroxisomes play a key role in the metabolism of a variety of lipids such as very long-chain fatty acids, branched-chain fatty acids, dicarboxylic fatty acids, bile acid intermediates, prostaglandins, leukotrienes, thromboxanes, pristanic acid, and xenobiotic carboxylic acids. Acyl-CoA thioesterases (ACOTs) are a family of enzymes that catalyze the hydrolysis of the CoA esters of various lipids to the free acids and coenzyme A. Acyl-CoA hydrolase 8 (ACOT8, EC 3.1.2.20) preferentially hydrolyzes medium-chain dicarboxylyl-CoA esters such as Adipoyl-CoA and is responsible for the termination of beta-oxidation of dicarboxylic acids of medium-chain length with the concomitant release of the corresponding free acids. In mitochondria, Adipoyl-CoA is a substrate of the enzyme Hydroxymethylglutarate coenzyme A-transferase (E.C. 2.8.3.13). Both synthesis and degradation of dicarboxylic acids occur mainly in kidney and liver, and the chain-shortened dicarboxylic acids are excreted in the urine as the free acids. (PMID: 16141203 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231219512D          

 57 59  0  0  1  0            999 V2000
   23.1728  -12.1297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8956  -11.7984    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.4700  -12.8211    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8913  -12.6743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.3788  -14.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3425  -12.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2850  -13.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8016  -13.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4487  -11.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2834  -11.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1382  -12.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5077  -12.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6445  -13.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9537  -13.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9038  -14.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9862  -12.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2282  -11.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5544  -13.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4024  -11.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2452  -11.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0108  -13.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1901  -12.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3522  -10.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3375  -15.3147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3375  -16.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423  -15.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278  -16.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423  -17.6286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2404  -13.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0831  -12.7603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960  -13.1955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1100  -13.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3802  -13.4519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5937  -14.5305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0485  -12.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568  -15.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8189  -15.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568  -16.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0658  -12.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8189  -13.2011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3127  -12.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423  -16.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4027  -12.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7289  -13.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278  -15.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4872  -12.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9086  -12.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6617  -12.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3300  -12.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7514  -12.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5045  -12.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3473  -12.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0156  -11.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5942  -11.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7687  -12.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9259  -12.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4370  -11.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  1 56  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
 31  6  1  6  0  0  0
 32  7  1  6  0  0  0
  8 35  1  0  0  0  0
 13 41  1  0  0  0  0
 40 15  1  6  0  0  0
 19 46  2  0  0  0  0
 20 49  2  0  0  0  0
 21 56  2  0  0  0  0
 22 57  1  0  0  0  0
 23 57  2  0  0  0  0
 34 24  1  1  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 37  2  0  0  0  0
 25 38  1  0  0  0  0
 26 36  1  0  0  0  0
 26 45  2  0  0  0  0
 27 42  2  0  0  0  0
 27 45  1  0  0  0  0
 28 42  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  1  0  0  0
 36 38  2  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 40 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END

HMDB0004047
     RDKit          3D
Adipoyl-CoA
101103  0  0  0  0  0  0  0  0999 V2000
    2.5500    0.2777    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182   -0.3033   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -1.7206    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    0.4437   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442    0.2408    0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    0.9294    1.5163 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.6994    0.5089    2.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692    2.6390    1.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354    0.5312    0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -0.4126    1.6103 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5881   -0.1095    3.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162   -2.0688    1.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429   -0.2669    1.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0645    0.3100    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5541    0.3288    0.3703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2907    0.8838   -0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5789    0.4147   -0.2869 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6596    0.9131   -1.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7633    1.4767   -2.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0581    1.8050   -2.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7985    1.4576   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1544    1.5771   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0821    2.1368   -1.9843 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5839    1.1100    0.1118 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7559    0.5675    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4315    0.4559    0.7104 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9297    0.8953   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3017   -1.0740   -0.3633 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3068   -1.8533    0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0215   -1.1131    0.5089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4549   -1.3138    1.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8056   -2.6563    2.5591 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3295   -3.5908    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5460   -2.1676    3.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9328   -3.4546    3.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -0.4488   -1.8870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9733   -1.0153   -2.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    0.7267   -2.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    0.9181   -3.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803    1.5568   -2.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    2.3913   -1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391    2.3760   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576    1.1402   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    0.7967    0.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268    0.2476   -1.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499   -0.9822   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -0.5947    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1111   -2.1214    0.9906 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6879   -1.7491    1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2950   -2.5239    2.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2277   -0.3704    1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3188   -0.5421    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9459    0.7589    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0352    0.6105   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1731   -0.1701   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1627   -0.4495    0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2253   -0.5892   -1.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    1.3417    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415   -0.0446    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -0.2399    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -1.6816    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -1.9743   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -2.4337   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695   -0.0823   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    1.5186   -0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    2.9978    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360   -2.6097    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661    1.3350    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260   -0.3259   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8211    0.8913    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6321    0.6374    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9270    1.6389   -2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4596    3.1084   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4300    1.5768   -2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0563    0.1870    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9587   -1.3662   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0154   -2.8135    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223   -1.8543    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6119   -1.1824    3.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4417   -2.8367    4.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2605   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -1.6970   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    2.1656   -3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    2.4115   -2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    3.4854   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108    2.7387    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    3.2253   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6933    0.4204   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4894   -1.4844    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5747   -1.6695   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846    0.0923    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575   -0.1298   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4549    0.3259    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7237   -0.0113    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0878   -1.2382    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8368   -0.9552   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    1.3899   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3098    1.2731    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6119    0.0617   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4108    1.6080   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4748   -1.5843   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 54100  1  0
 57101  1  0
M  END


  Mrv0541 02231219512D          

 57 59  0  0  1  0            999 V2000
   23.1728  -12.1297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8956  -11.7984    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.4700  -12.8211    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8913  -12.6743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.3788  -14.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3425  -12.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2850  -13.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8016  -13.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4487  -11.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2834  -11.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1382  -12.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6445  -13.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9862  -12.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2282  -11.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2452  -11.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1901  -12.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3522  -10.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3375  -15.3147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3375  -16.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423  -15.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278  -16.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423  -17.6286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2404  -13.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0831  -12.7603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960  -13.1955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1100  -13.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3802  -13.4519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5937  -14.5305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0485  -12.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568  -15.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8189  -15.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568  -16.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0658  -12.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8189  -13.2011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3127  -12.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423  -16.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4027  -12.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7289  -13.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278  -15.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4872  -12.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9086  -12.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6617  -12.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3300  -12.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5045  -12.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0156  -11.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5942  -11.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7687  -12.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9259  -12.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4370  -11.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
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  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
 31  6  1  6  0  0  0
 32  7  1  6  0  0  0
  8 35  1  0  0  0  0
 13 41  1  0  0  0  0
 40 15  1  6  0  0  0
 19 46  2  0  0  0  0
 20 49  2  0  0  0  0
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 34 24  1  1  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 37  2  0  0  0  0
 25 38  1  0  0  0  0
 26 36  1  0  0  0  0
 26 45  2  0  0  0  0
 27 42  2  0  0  0  0
 27 45  1  0  0  0  0
 28 42  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  1  0  0  0
 36 38  2  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 40 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004047

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15-,20-,21-,22+,26-/m1/s1

> <INCHI_KEY>
SPNAEHGLBRRCGL-BIEWRJSYSA-N

> <FORMULA>
C27H44N7O19P3S

> <MOLECULAR_WEIGHT>
895.66

> <EXACT_MASS>
895.162552487

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
79.82979651222611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-6-oxohexanoic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-6.26286725522497

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8319299994222167

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8250894507321336

> <JCHEM_PKA_STRONGEST_BASIC>
5.018242050707938

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
192.3033000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Adipyl-CoA

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004047
     RDKit          3D
Adipoyl-CoA
101103  0  0  0  0  0  0  0  0999 V2000
    2.5500    0.2777    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182   -0.3033   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -1.7206    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    0.4437   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442    0.2408    0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    0.9294    1.5163 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.6994    0.5089    2.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692    2.6390    1.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354    0.5312    0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -0.4126    1.6103 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5881   -0.1095    3.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162   -2.0688    1.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429   -0.2669    1.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0645    0.3100    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5541    0.3288    0.3703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2907    0.8838   -0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5789    0.4147   -0.2869 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6596    0.9131   -1.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7633    1.4767   -2.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0581    1.8050   -2.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7985    1.4576   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1544    1.5771   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0821    2.1368   -1.9843 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5839    1.1100    0.1118 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7559    0.5675    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4315    0.4559    0.7104 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9297    0.8953   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3017   -1.0740   -0.3633 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3068   -1.8533    0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0215   -1.1131    0.5089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4549   -1.3138    1.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8056   -2.6563    2.5591 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3295   -3.5908    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5460   -2.1676    3.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9328   -3.4546    3.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -0.4488   -1.8870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9733   -1.0153   -2.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    0.7267   -2.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    0.9181   -3.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803    1.5568   -2.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    2.3913   -1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391    2.3760   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576    1.1402   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    0.7967    0.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268    0.2476   -1.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499   -0.9822   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -0.5947    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1111   -2.1214    0.9906 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6879   -1.7491    1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2950   -2.5239    2.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2277   -0.3704    1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3188   -0.5421    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9459    0.7589    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0352    0.6105   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1731   -0.1701   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1627   -0.4495    0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2253   -0.5892   -1.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    1.3417    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415   -0.0446    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -0.2399    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -1.6816    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -1.9743   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -2.4337   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695   -0.0823   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    1.5186   -0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7237   -0.0113    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0878   -1.2382    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6119    0.0617   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4108    1.6080   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4748   -1.5843   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57101  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      43.256 -22.642   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      18.472 -22.024   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      23.277 -23.933   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      25.930 -23.659   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      19.374 -26.650   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      17.439 -23.166   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      15.465 -25.873   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      22.030 -24.836   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      19.504 -20.881   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      17.329 -20.991   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      24.525 -23.030   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      19.614 -23.056   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      27.336 -24.287   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      24.180 -25.180   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      31.554 -26.174   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      22.374 -22.685   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      26.559 -22.253   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      25.302 -25.064   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      32.484 -22.207   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      37.791 -21.659   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      44.820 -24.803   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      52.622 -22.448   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      51.057 -20.287   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      17.430 -28.587   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      17.430 -31.066   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      14.639 -28.287   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      13.305 -30.597   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      14.639 -32.907   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      34.049 -24.368   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      39.355 -23.819   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      17.913 -24.632   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.005 -25.876   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.376 -25.110   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.908 -27.124   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.624 -24.207   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.973 -29.057   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.329 -29.827   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.973 -30.597   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.989 -24.013   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.395 -24.642   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.584 -23.384   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.639 -31.367   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.618 -22.607   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.361 -25.419   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.305 -29.057   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      32.643 -23.739   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      35.296 -23.465   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      36.702 -24.094   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      37.949 -23.191   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      40.603 -22.916   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      42.008 -23.545   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      47.315 -22.997   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      48.562 -22.093   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      45.909 -22.368   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      49.968 -22.723   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      44.662 -23.271   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      51.216 -21.819   0.000  0.00  0.00           C+0
CONECT    1   51   56                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   16                                             
CONECT    4   11   13   17   18                                             
CONECT    5   33   34                                                       
CONECT    6    2   31                                                       
CONECT    7   32                                                            
CONECT    8    3   35                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   41                                                       
CONECT   14    3                                                            
CONECT   15   40                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   46                                                            
CONECT   20   49                                                            
CONECT   21   56                                                            
CONECT   22   57                                                            
CONECT   23   57                                                            
CONECT   24   34   36   37                                                  
CONECT   25   37   38                                                       
CONECT   26   36   45                                                       
CONECT   27   42   45                                                       
CONECT   28   42                                                            
CONECT   29   46   47                                                       
CONECT   30   49   50                                                       
CONECT   31    6   32   33                                                  
CONECT   32    7   31   34                                                  
CONECT   33    5   31   35                                                  
CONECT   34    5   24   32                                                  
CONECT   35    8   33                                                       
CONECT   36   24   26   38                                                  
CONECT   37   24   25                                                       
CONECT   38   25   36   42                                                  
CONECT   39   40   41   43   44                                             
CONECT   40   15   39   46                                                  
CONECT   41   13   39                                                       
CONECT   42   27   28   38                                                  
CONECT   43   39                                                            
CONECT   44   39                                                            
CONECT   45   26   27                                                       
CONECT   46   19   29   40                                                  
CONECT   47   29   48                                                       
CONECT   48   47   49                                                       
CONECT   49   20   30   48                                                  
CONECT   50   30   51                                                       
CONECT   51    1   50                                                       
CONECT   52   53   54                                                       
CONECT   53   52   55                                                       
CONECT   54   52   56                                                       
CONECT   55   53   57                                                       
CONECT   56    1   21   54                                                  
CONECT   57   22   23   55                                                  
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

COMPND    HMDB0004047
HETATM    1  C1  UNL     1       2.550   0.278   0.429  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.518  -0.303  -0.525  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.199  -1.721   0.035  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.193   0.444  -0.353  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.144   0.241   0.968  1.00  0.00           O  
HETATM    6  P1  UNL     1      -1.543   0.929   1.516  1.00  0.00           P  
HETATM    7  O2  UNL     1      -1.699   0.509   2.997  1.00  0.00           O  
HETATM    8  O3  UNL     1      -1.369   2.639   1.493  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.935   0.531   0.650  1.00  0.00           O  
HETATM   10  P2  UNL     1      -3.933  -0.413   1.610  1.00  0.00           P  
HETATM   11  O5  UNL     1      -3.588  -0.109   3.086  1.00  0.00           O  
HETATM   12  O6  UNL     1      -3.516  -2.069   1.378  1.00  0.00           O  
HETATM   13  O7  UNL     1      -5.543  -0.267   1.393  1.00  0.00           O  
HETATM   14  C5  UNL     1      -6.064   0.310   0.258  1.00  0.00           C  
HETATM   15  C6  UNL     1      -7.554   0.329   0.370  1.00  0.00           C  
HETATM   16  O8  UNL     1      -8.291   0.884  -0.642  1.00  0.00           O  
HETATM   17  C7  UNL     1      -9.579   0.415  -0.287  1.00  0.00           C  
HETATM   18  N1  UNL     1     -10.660   0.913  -1.010  1.00  0.00           N  
HETATM   19  C8  UNL     1     -10.763   1.477  -2.219  1.00  0.00           C  
HETATM   20  N2  UNL     1     -12.058   1.805  -2.434  1.00  0.00           N  
HETATM   21  C9  UNL     1     -12.798   1.458  -1.366  1.00  0.00           C  
HETATM   22  C10 UNL     1     -14.154   1.577  -1.093  1.00  0.00           C  
HETATM   23  N3  UNL     1     -15.082   2.137  -1.984  1.00  0.00           N  
HETATM   24  N4  UNL     1     -14.584   1.110   0.112  1.00  0.00           N  
HETATM   25  C11 UNL     1     -13.756   0.568   0.989  1.00  0.00           C  
HETATM   26  N5  UNL     1     -12.431   0.456   0.710  1.00  0.00           N  
HETATM   27  C12 UNL     1     -11.930   0.895  -0.465  1.00  0.00           C  
HETATM   28  C13 UNL     1      -9.302  -1.074  -0.363  1.00  0.00           C  
HETATM   29  O9  UNL     1     -10.307  -1.853   0.150  1.00  0.00           O  
HETATM   30  C14 UNL     1      -8.021  -1.113   0.509  1.00  0.00           C  
HETATM   31  O10 UNL     1      -8.455  -1.314   1.816  1.00  0.00           O  
HETATM   32  P3  UNL     1      -7.806  -2.656   2.559  1.00  0.00           P  
HETATM   33  O11 UNL     1      -7.330  -3.591   1.465  1.00  0.00           O  
HETATM   34  O12 UNL     1      -6.546  -2.168   3.577  1.00  0.00           O  
HETATM   35  O13 UNL     1      -8.933  -3.455   3.535  1.00  0.00           O  
HETATM   36  C15 UNL     1       2.015  -0.449  -1.887  1.00  0.00           C  
HETATM   37  O14 UNL     1       0.973  -1.015  -2.695  1.00  0.00           O  
HETATM   38  C16 UNL     1       2.551   0.727  -2.609  1.00  0.00           C  
HETATM   39  O15 UNL     1       1.875   0.918  -3.733  1.00  0.00           O  
HETATM   40  N6  UNL     1       3.580   1.557  -2.286  1.00  0.00           N  
HETATM   41  C17 UNL     1       4.614   2.391  -1.964  1.00  0.00           C  
HETATM   42  C18 UNL     1       5.339   2.376  -0.679  1.00  0.00           C  
HETATM   43  C19 UNL     1       5.958   1.140  -0.286  1.00  0.00           C  
HETATM   44  O16 UNL     1       5.900   0.797   0.966  1.00  0.00           O  
HETATM   45  N7  UNL     1       6.627   0.248  -1.139  1.00  0.00           N  
HETATM   46  C20 UNL     1       7.250  -0.982  -0.600  1.00  0.00           C  
HETATM   47  C21 UNL     1       8.385  -0.595   0.307  1.00  0.00           C  
HETATM   48  S1  UNL     1       9.111  -2.121   0.991  1.00  0.00           S  
HETATM   49  C22 UNL     1      10.688  -1.749   1.751  1.00  0.00           C  
HETATM   50  O17 UNL     1      11.295  -2.524   2.431  1.00  0.00           O  
HETATM   51  C23 UNL     1      11.228  -0.370   1.483  1.00  0.00           C  
HETATM   52  C24 UNL     1      12.319  -0.542   0.446  1.00  0.00           C  
HETATM   53  C25 UNL     1      12.946   0.759   0.040  1.00  0.00           C  
HETATM   54  C26 UNL     1      14.035   0.610  -0.992  1.00  0.00           C  
HETATM   55  C27 UNL     1      15.173  -0.170  -0.458  1.00  0.00           C  
HETATM   56  O18 UNL     1      15.163  -0.450   0.779  1.00  0.00           O  
HETATM   57  O19 UNL     1      16.225  -0.589  -1.270  1.00  0.00           O  
HETATM   58  H1  UNL     1       2.429   1.342   0.597  1.00  0.00           H  
HETATM   59  H2  UNL     1       3.542  -0.045   0.051  1.00  0.00           H  
HETATM   60  H3  UNL     1       2.461  -0.240   1.432  1.00  0.00           H  
HETATM   61  H4  UNL     1       1.343  -1.682   1.133  1.00  0.00           H  
HETATM   62  H5  UNL     1       0.136  -1.974  -0.168  1.00  0.00           H  
HETATM   63  H6  UNL     1       1.907  -2.434  -0.457  1.00  0.00           H  
HETATM   64  H7  UNL     1      -0.570  -0.082  -0.965  1.00  0.00           H  
HETATM   65  H8  UNL     1       0.294   1.519  -0.616  1.00  0.00           H  
HETATM   66  H9  UNL     1      -1.603   2.998   2.400  1.00  0.00           H  
HETATM   67  H10 UNL     1      -4.036  -2.610   2.060  1.00  0.00           H  
HETATM   68  H11 UNL     1      -5.666   1.335   0.145  1.00  0.00           H  
HETATM   69  H12 UNL     1      -5.726  -0.326  -0.607  1.00  0.00           H  
HETATM   70  H13 UNL     1      -7.821   0.891   1.301  1.00  0.00           H  
HETATM   71  H14 UNL     1      -9.632   0.637   0.823  1.00  0.00           H  
HETATM   72  H15 UNL     1      -9.927   1.639  -2.911  1.00  0.00           H  
HETATM   73  H16 UNL     1     -15.460   3.108  -1.902  1.00  0.00           H  
HETATM   74  H17 UNL     1     -15.430   1.577  -2.781  1.00  0.00           H  
HETATM   75  H18 UNL     1     -14.056   0.187   1.961  1.00  0.00           H  
HETATM   76  H19 UNL     1      -8.959  -1.366  -1.394  1.00  0.00           H  
HETATM   77  H20 UNL     1     -10.015  -2.813   0.032  1.00  0.00           H  
HETATM   78  H21 UNL     1      -7.322  -1.854   0.127  1.00  0.00           H  
HETATM   79  H22 UNL     1      -6.612  -1.182   3.751  1.00  0.00           H  
HETATM   80  H23 UNL     1      -9.442  -2.837   4.117  1.00  0.00           H  
HETATM   81  H24 UNL     1       2.808  -1.261  -1.889  1.00  0.00           H  
HETATM   82  H25 UNL     1       0.505  -1.697  -2.139  1.00  0.00           H  
HETATM   83  H26 UNL     1       3.477   2.166  -3.507  1.00  0.00           H  
HETATM   84  H27 UNL     1       5.401   2.411  -2.821  1.00  0.00           H  
HETATM   85  H28 UNL     1       4.201   3.485  -2.036  1.00  0.00           H  
HETATM   86  H29 UNL     1       4.611   2.739   0.125  1.00  0.00           H  
HETATM   87  H30 UNL     1       6.101   3.225  -0.652  1.00  0.00           H  
HETATM   88  H31 UNL     1       6.693   0.420  -2.145  1.00  0.00           H  
HETATM   89  H32 UNL     1       6.489  -1.484   0.060  1.00  0.00           H  
HETATM   90  H33 UNL     1       7.575  -1.670  -1.390  1.00  0.00           H  
HETATM   91  H34 UNL     1       8.085   0.092   1.117  1.00  0.00           H  
HETATM   92  H35 UNL     1       9.157  -0.130  -0.362  1.00  0.00           H  
HETATM   93  H36 UNL     1      10.455   0.326   1.136  1.00  0.00           H  
HETATM   94  H37 UNL     1      11.724  -0.011   2.400  1.00  0.00           H  
HETATM   95  H38 UNL     1      13.088  -1.238   0.795  1.00  0.00           H  
HETATM   96  H39 UNL     1      11.837  -0.955  -0.484  1.00  0.00           H  
HETATM   97  H40 UNL     1      12.116   1.390  -0.382  1.00  0.00           H  
HETATM   98  H41 UNL     1      13.310   1.273   0.932  1.00  0.00           H  
HETATM   99  H42 UNL     1      13.612   0.062  -1.866  1.00  0.00           H  
HETATM  100  H43 UNL     1      14.411   1.608  -1.280  1.00  0.00           H  
HETATM  101  H44 UNL     1      16.475  -1.584  -1.196  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    4   36
CONECT    3   61   62   63
CONECT    4    5   64   65
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   66
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   67
CONECT   13   14
CONECT   14   15   68   69
CONECT   15   16   30   70
CONECT   16   17
CONECT   17   18   28   71
CONECT   18   19   27
CONECT   19   20   20   72
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   73   74
CONECT   24   25   25
CONECT   25   26   75
CONECT   26   27   27
CONECT   28   29   30   76
CONECT   29   77
CONECT   30   31   78
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   79
CONECT   35   80
CONECT   36   37   38   81
CONECT   37   82
CONECT   38   39   39   40
CONECT   40   41   83
CONECT   41   42   84   85
CONECT   42   43   86   87
CONECT   43   44   44   45
CONECT   45   46   88
CONECT   46   47   89   90
CONECT   47   48   91   92
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   93   94
CONECT   52   53   95   96
CONECT   53   54   97   98
CONECT   54   55   99  100
CONECT   55   56   56   57
CONECT   57  101
END

HMDB0004047
     RDKit          3D
Adipoyl-CoA
101103  0  0  0  0  0  0  0  0999 V2000
    2.5500    0.2777    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182   -0.3033   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -1.7206    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    0.4437   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442    0.2408    0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    0.9294    1.5163 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.6994    0.5089    2.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692    2.6390    1.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354    0.5312    0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -0.4126    1.6103 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5881   -0.1095    3.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162   -2.0688    1.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429   -0.2669    1.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0645    0.3100    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5541    0.3288    0.3703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2907    0.8838   -0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5789    0.4147   -0.2869 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6596    0.9131   -1.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7633    1.4767   -2.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0581    1.8050   -2.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7985    1.4576   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1544    1.5771   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0821    2.1368   -1.9843 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5839    1.1100    0.1118 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7559    0.5675    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4315    0.4559    0.7104 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9297    0.8953   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3017   -1.0740   -0.3633 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3068   -1.8533    0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0215   -1.1131    0.5089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4549   -1.3138    1.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8056   -2.6563    2.5591 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3295   -3.5908    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5460   -2.1676    3.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9328   -3.4546    3.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -0.4488   -1.8870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9733   -1.0153   -2.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    0.7267   -2.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    0.9181   -3.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803    1.5568   -2.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    2.3913   -1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391    2.3760   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576    1.1402   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    0.7967    0.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268    0.2476   -1.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499   -0.9822   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -0.5947    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1111   -2.1214    0.9906 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6879   -1.7491    1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2950   -2.5239    2.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2277   -0.3704    1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3188   -0.5421    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9459    0.7589    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0352    0.6105   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1731   -0.1701   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1627   -0.4495    0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2253   -0.5892   -1.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    1.3417    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415   -0.0446    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -0.2399    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -1.6816    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -1.9743   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -2.4337   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695   -0.0823   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    1.5186   -0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    2.9978    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360   -2.6097    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661    1.3350    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260   -0.3259   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8211    0.8913    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6321    0.6374    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9270    1.6389   -2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4596    3.1084   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4300    1.5768   -2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0563    0.1870    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9587   -1.3662   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0154   -2.8135    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223   -1.8543    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6119   -1.1824    3.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4417   -2.8367    4.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2605   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -1.6970   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    2.1656   -3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    2.4115   -2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    3.4854   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108    2.7387    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    3.2253   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6933    0.4204   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4894   -1.4844    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5747   -1.6695   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846    0.0923    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575   -0.1298   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4549    0.3259    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7237   -0.0113    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0878   -1.2382    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8368   -0.9552   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    1.3899   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3098    1.2731    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6119    0.0617   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4108    1.6080   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4748   -1.5843   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  8 66  1  0
 12 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  1
 17 71  1  1
 19 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 28 76  1  6
 29 77  1  0
 30 78  1  6
 34 79  1  0
 35 80  1  0
 36 81  1  1
 37 82  1  0
 40 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 45 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 51 93  1  0
 51 94  1  0
 52 95  1  0
 52 96  1  0
 53 97  1  0
 53 98  1  0
 54 99  1  0
 54100  1  0
 57101  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Carboxypentanoyl-CoA	ChEBI
5-Carboxypentanoyl-coenzyme A	ChEBI
Adipoyl-coenzyme A	ChEBI
Adipyl-CoA	ChEBI
S-(Hydrogen hexanedioate	HMDB
S-(Hydrogen hexanedioate)CoA	HMDB
S-(Hydrogen hexanedioate)coenzyme A	HMDB
S-(Hydrogen hexanedioic acid	HMDB

Chemical Formula

C₂₇H₄₄N₇O₁₉P₃S

Average Molecular Weight

895.66

Monoisotopic Molecular Weight

895.162552487

IUPAC Name

6-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-6-oxohexanoic acid

Traditional Name

Adipyl-CoA

CAS Registry Number

25119-42-0

SMILES

CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(O)=O

InChI Identifier

InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15-,20-,21-,22+,26-/m1/s1

InChI Key

SPNAEHGLBRRCGL-BIEWRJSYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2,3,4-saturated fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Medium-chain fatty acid
Monoalkyl phosphate
Hydroxy fatty acid
Aminopyrimidine
Thia fatty acid
Fatty acid
Imidolactam
Pyrimidine
Alkyl phosphate
Organic phosphoric acid derivative
N-substituted imidazole
Phosphoric acid ester
Monosaccharide
N-acyl-amine
Fatty amide
Tetrahydrofuran
Heteroaromatic compound
Azole
Imidazole
Amino acid
Carboxamide group
Amino acid or derivatives
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Secondary carboxylic acid amide
Sulfenyl compound
Organoheterocyclic compound
Thiocarboxylic acid or derivatives
Azacycle
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organosulfur compound
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

omega-carboxyacyl-CoA (CHEBI:34528 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0004047)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0004047)

Source

Endogenous

Endogenous (HMDB: HMDB0004047)

Animal

Animal (HMDB: HMDB0004047)

Exogenous

Food

Food (HMDB: HMDB0004047)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0004047)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0004047)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0004047)

Lipid metabolism pathway (HMDB: HMDB0004047)

Cellular process

Cell signaling (HMDB: HMDB0004047)

Biochemical process

Lipid transport (HMDB: HMDB0004047)

Role

Biological role

Energy source (HMDB: HMDB0004047)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0004047)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.42 g/L	ALOGPS
logP	-0.35	ALOGPS
logP	-6.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	5.02	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	400.93 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	192.3 m³·mol⁻¹	ChemAxon
Polarizability	79.83 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	244.658	30932474
DeepCCS	[M-H]-	242.934	30932474
DeepCCS	[M-2H]-	276.967	30932474
DeepCCS	[M+Na]+	250.987	30932474
AllCCS	[M+H]+	260.8	32859911
AllCCS	[M+H-H2O]+	261.4	32859911
AllCCS	[M+NH4]+	260.2	32859911
AllCCS	[M+Na]+	260.0	32859911
AllCCS	[M-H]-	262.1	32859911
AllCCS	[M+Na-2H]-	266.6	32859911
AllCCS	[M+HCOO]-	271.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.46 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4781 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.4 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	568.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1182.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	173.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	98.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	86.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	359.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	420.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1032.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	685.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	311.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	715.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	217.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	271.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	582.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	378.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	599.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adipoyl-CoA	CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(O)=O	5980.7	Standard polar	33892256
Adipoyl-CoA	CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(O)=O	4533.5	Standard non polar	33892256
Adipoyl-CoA	CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(O)=O	6930.5	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipoyl-CoA 10V, Positive-QTOF	splash10-000i-1922000140-31343067a4e9118e4335	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipoyl-CoA 20V, Positive-QTOF	splash10-000i-0934000000-5f1d4e6ae2c1f0f3fe85	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipoyl-CoA 40V, Positive-QTOF	splash10-000i-1911000000-a759192bd025729ffa86	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipoyl-CoA 10V, Negative-QTOF	splash10-0059-2911030350-f84308fa1f08a239be7a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipoyl-CoA 20V, Negative-QTOF	splash10-0059-3911020010-bdb466e26047e6ae2ee3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-ea92819c02d87f09af0e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipoyl-CoA 10V, Negative-QTOF	splash10-0006-0000000090-29bba0ef41fc8cb2c368	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipoyl-CoA 20V, Negative-QTOF	splash10-002f-4800000390-258183f1a465d6c1b251	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipoyl-CoA 40V, Negative-QTOF	splash10-002b-6202310920-1a8b767762f31cbf5978	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipoyl-CoA 10V, Positive-QTOF	splash10-004s-0200000090-159e3b8b6b9c7bdfa981	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipoyl-CoA 20V, Positive-QTOF	splash10-01p9-0901000170-e512b9331b16f7e461c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipoyl-CoA 40V, Positive-QTOF	splash10-000i-0119000000-b0c0ec293f8accc8dc52	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023290

KNApSAcK ID

Not Available

Chemspider ID

7822306

KEGG Compound ID

C14143

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9543333

PDB ID

Not Available

ChEBI ID

34528

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Pourfarzam, Morteza; Bartlett, Kim. Intermediates of peroxisomal b-oxidation of [U-14C]hexadecanedionate. A study of the acyl-CoA esters which accumulate during peroxisomal b-oxidation of [U-14C]hexadecanedionoate and [U-14C]hexadecanedionyl-mono-CoA. European Journal of Biochemistry (1992), 208(2), 301-7.

Material Safety Data Sheet (MSDS)

Not Available

General References

Westin MA, Hunt MC, Alexson SE: The identification of a succinyl-CoA thioesterase suggests a novel pathway for succinate production in peroxisomes. J Biol Chem. 2005 Nov 18;280(46):38125-32. Epub 2005 Aug 31. [PubMed:16141203 ]

Showing metabocard for Adipoyl-CoA (HMDB0004047)

MOL for HMDB0004047 (Adipoyl-CoA)

3D MOL for HMDB0004047 (Adipoyl-CoA)

3D SDF for HMDB0004047 (Adipoyl-CoA)

3D-SDF for HMDB0004047 (Adipoyl-CoA)

PDB for HMDB0004047 (Adipoyl-CoA)

3D PDB for HMDB0004047 (Adipoyl-CoA)

SMILES for HMDB0004047 (Adipoyl-CoA)

INCHI for HMDB0004047 (Adipoyl-CoA)

Structure for HMDB0004047 (Adipoyl-CoA)

3D Structure for HMDB0004047 (Adipoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra