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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5) Show 5 proteins XML

enzymes (5) Show 5 proteins

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:09 UTC

HMDB ID

HMDB0001339

Secondary Accession Numbers

HMDB01339

Metabolite Identification

Common Name

Glutaryl-CoA

Description

glutaryl-CoA 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. Thus, glutaryl-CoA is considered to be a fatty ester lipid molecule. glutaryl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652309182021082D          

 56 58  0  0  1  0            999 V2000
   27.3296   -1.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6622   -0.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0747   -1.7910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.9947   -1.0064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2497   -1.7910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.5596   -2.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5839   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3267   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8694   -5.4599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1550   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4405   -5.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8978   -3.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1550   -4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8978   -2.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4689   -2.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1833   -2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6123   -1.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4853   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8978   -1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3103   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1833   -1.7473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4688   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3267   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9767   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6267   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517   -0.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517   -2.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8017   -0.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8017   -2.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517   -1.3348    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.8017   -1.3348    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.2101   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7647   -2.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9396   -3.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5897   -3.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7647   -3.2835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.7647   -4.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1142   -0.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7274   -1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4498    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4418   -0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7274   -2.1285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2703   -0.0840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1563   -1.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4419   -2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1563   -2.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8707   -0.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0412   -5.0474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.4701   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1846   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8990   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7557   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7557   -6.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6134   -6.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6134   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3280   -5.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 52  1  0  0  0  0
 52 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 55  1  0  0  0  0
 52 53  2  0  0  0  0
 55 54  2  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0001339
     RDKit          3D
Glutaryl-CoA
 98100  0  0  0  0  0  0  0  0999 V2000
   -2.0624   -1.1324   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    0.0682   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    0.7805    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.3450   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -1.0187   -1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -1.4356   -0.9753 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1151   -0.8307   -2.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -3.1148   -1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -0.8251    0.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -1.9760    1.3694 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1368   -3.3238    1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -1.5419    3.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227   -2.0020    1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9278   -0.7349    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289   -0.8931    0.5118 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0043    0.3517    0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3537    0.1121    0.5104 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1379    1.3216    0.5114 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2884    2.2323    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1122    3.2186    1.0843 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080    2.9579   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3390    3.6360   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9928    4.8556   -0.7202 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394    3.0995   -2.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9366    1.9253   -2.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1289    1.2812   -1.7391 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8913    1.7635   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2552   -0.4981    1.9007 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4129   -1.0102    2.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437   -1.4890    1.6748 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5256   -2.7787    1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9855   -3.8773    2.6511 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.6749   -4.5255    2.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549   -3.0563    4.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0917   -5.1149    3.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    0.9844   -1.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9264    0.2405   -2.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    1.4650   -1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    2.1466   -0.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545    1.1589   -2.6581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    1.5950   -2.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6958    1.0405   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1213    1.4683   -1.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3741    2.1860   -2.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0595    1.0429   -0.9627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4517    1.4361   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0443    0.9183   -2.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7597    1.4176   -2.5099 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8688    0.6253   -1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0591    0.9743   -1.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4890   -0.4081   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7673   -0.9673    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3519   -2.0162    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5855   -2.5775    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2302   -3.4598    1.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0312   -2.1690    3.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -1.8929   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -1.6082    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -0.7670   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    1.8012    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629    0.8031    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126    0.2417    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785    0.5799    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -0.9938    0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -3.3096   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -2.3740    3.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0035    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -0.4129   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4955   -1.4760   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960   -0.6192   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8025    2.1630    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9943    5.6167   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4789    5.0557    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0969    1.4876   -3.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9149    0.3310    2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5936   -0.6910    3.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -1.4041    2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289   -3.7480    4.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0086   -4.8914    2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    1.8668   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -0.5283   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    0.5891   -3.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2148    1.2357   -3.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114    2.7066   -2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3929    1.3879   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872   -0.0575   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7680    0.4367   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4493    2.5614   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0356    1.1258   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9506   -0.2041   -2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4410    1.2591   -3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9627   -1.2738   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9451    0.0629    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3564   -0.1602    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3636   -1.3895   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8285   -2.8309    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7495   -1.5784    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8141   -1.5079    3.1313 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  2  0
 54 56  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  8 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  6
 17 70  1  6
 19 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 28 75  1  1
 29 76  1  0
 30 77  1  1
 34 78  1  0
 35 79  1  0
 36 80  1  1
 37 81  1  0
 40 82  1  0
 41 83  1  0
 41 84  1  0
 42 85  1  0
 42 86  1  0
 45 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 51 92  1  0
 51 93  1  0
 52 94  1  0
 52 95  1  0
 53 96  1  0
 53 97  1  0
 56 98  1  0
M  END


  Mrv1652309182021082D          

 56 58  0  0  1  0            999 V2000
   27.3296   -1.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6622   -0.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0747   -1.7910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.9947   -1.0064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2497   -1.7910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.5596   -2.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5839   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3267   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8694   -5.4599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1550   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4405   -5.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8978   -3.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1550   -4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8978   -2.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4689   -2.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1833   -2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6123   -1.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4853   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8978   -1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3103   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1833   -1.7473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4688   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3267   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9767   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6267   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517   -0.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517   -2.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8017   -0.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8017   -2.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517   -1.3348    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.8017   -1.3348    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.2101   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7647   -2.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9396   -3.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5897   -3.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7647   -3.2835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.7647   -4.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1142   -0.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7274   -1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4498    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4418   -0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7274   -2.1285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2703   -0.0840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1563   -1.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4419   -2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1563   -2.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8707   -0.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0412   -5.0474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.4701   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1846   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8990   -5.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7557   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7557   -6.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6134   -6.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6134   -5.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3280   -5.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 52  1  0  0  0  0
 52 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 55  1  0  0  0  0
 52 53  2  0  0  0  0
 55 54  2  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001339

> <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)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/m1/s1

> <INCHI_KEY>
SYKWLIJQEHRDNH-CKRMAKSASA-N

> <FORMULA>
C26H42N7O19P3S

> <MOLECULAR_WEIGHT>
881.633

> <EXACT_MASS>
881.146902423

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
79.55348396260175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(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]-5-oxopentanoic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-5.612319884004058

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.898243638260373

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8208079540070483

> <JCHEM_PKA_STRONGEST_BASIC>
3.83973604198201

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
187.70230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutaryl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001339
     RDKit          3D
Glutaryl-CoA
 98100  0  0  0  0  0  0  0  0999 V2000
   -2.0624   -1.1324   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    0.0682   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    0.7805    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.3450   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -1.0187   -1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -1.4356   -0.9753 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1151   -0.8307   -2.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -3.1148   -1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -0.8251    0.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -1.9760    1.3694 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1368   -3.3238    1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -1.5419    3.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227   -2.0020    1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9278   -0.7349    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289   -0.8931    0.5118 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0043    0.3517    0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3537    0.1121    0.5104 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1379    1.3216    0.5114 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2884    2.2323    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1122    3.2186    1.0843 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080    2.9579   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3390    3.6360   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9928    4.8556   -0.7202 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394    3.0995   -2.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9366    1.9253   -2.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1289    1.2812   -1.7391 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8913    1.7635   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2552   -0.4981    1.9007 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4129   -1.0102    2.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437   -1.4890    1.6748 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5256   -2.7787    1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9855   -3.8773    2.6511 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.6749   -4.5255    2.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549   -3.0563    4.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0917   -5.1149    3.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    0.9844   -1.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9264    0.2405   -2.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    1.4650   -1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    2.1466   -0.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545    1.1589   -2.6581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    1.5950   -2.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6958    1.0405   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1213    1.4683   -1.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3741    2.1860   -2.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0595    1.0429   -0.9627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4517    1.4361   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0443    0.9183   -2.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7597    1.4176   -2.5099 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8688    0.6253   -1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0591    0.9743   -1.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4890   -0.4081   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7673   -0.9673    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3519   -2.0162    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5855   -2.5775    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2302   -3.4598    1.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0312   -2.1690    3.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -1.8929   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -1.6082    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -0.7670   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    1.8012    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629    0.8031    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126    0.2417    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785    0.5799    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -0.9938    0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -3.3096   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -2.3740    3.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0035    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -0.4129   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4955   -1.4760   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960   -0.6192   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8025    2.1630    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9943    5.6167   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4789    5.0557    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0969    1.4876   -3.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9149    0.3310    2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5936   -0.6910    3.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -1.4041    2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289   -3.7480    4.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.3636   -1.3895   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7495   -1.5784    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8141   -1.5079    3.1313 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
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 56 98  1  0
M  END

HEADER    PROTEIN                                 18-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-20         0                                  
HETATM    1  C   UNK     0      51.015  -1.879   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      49.769  -0.973   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      50.539  -3.343   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      48.523  -1.879   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.999  -3.343   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      51.445  -4.589   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      38.423  -9.422   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.810 -10.192   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      37.090 -10.192   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      35.756  -9.422   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      34.422 -10.192   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      37.143  -7.112   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.756  -7.882   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      37.143  -5.572   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      34.475  -5.572   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      35.809  -4.801   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.476  -3.262   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.373  -1.158   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.143  -2.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.913  -1.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.809  -3.262   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      34.475  -2.492   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      39.810  -2.492   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      42.890  -2.492   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      45.970  -2.492   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      41.350  -0.952   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      41.350  -4.032   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      44.430  -0.952   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      44.430  -4.032   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      41.350  -2.492   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      44.430  -2.492   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      47.059  -1.403   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      48.094  -4.589   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      46.554  -6.129   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      49.634  -6.129   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      48.094  -6.129   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      48.094  -7.669   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      52.480  -1.403   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      53.624  -2.433   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      53.106   0.004   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      54.958  -1.663   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      53.624  -3.973   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      54.638  -0.157   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      56.292  -2.433   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      54.958  -4.743   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      56.292  -3.973   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      57.625  -1.663   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      41.144  -9.422   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      43.811  -9.422   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      45.145 -10.192   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      46.478  -9.422   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      42.477 -10.192   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      42.477 -11.732   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      47.812 -11.732   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      47.812 -10.192   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      49.146  -9.422   0.000  0.00  0.00           O+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   52                                                       
CONECT   49   52   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   55                                                       
CONECT   52   48   49   53                                                  
CONECT   53   52                                                            
CONECT   54   55                                                            
CONECT   55   51   54   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

COMPND    HMDB0001339
HETATM    1  C1  UNL     1      -2.062  -1.132  -0.353  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.172   0.068  -0.173  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.555   0.781   1.089  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.291  -0.345  -0.058  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.702  -1.019  -1.201  1.00  0.00           O  
HETATM    6  P1  UNL     1       2.334  -1.436  -0.975  1.00  0.00           P  
HETATM    7  O2  UNL     1       3.115  -0.831  -2.140  1.00  0.00           O  
HETATM    8  O3  UNL     1       2.525  -3.115  -1.072  1.00  0.00           O  
HETATM    9  O4  UNL     1       2.946  -0.825   0.467  1.00  0.00           O  
HETATM   10  P2  UNL     1       3.775  -1.976   1.369  1.00  0.00           P  
HETATM   11  O5  UNL     1       3.137  -3.324   1.207  1.00  0.00           O  
HETATM   12  O6  UNL     1       3.608  -1.542   3.016  1.00  0.00           O  
HETATM   13  O7  UNL     1       5.423  -2.002   1.044  1.00  0.00           O  
HETATM   14  C5  UNL     1       5.928  -0.735   0.790  1.00  0.00           C  
HETATM   15  C6  UNL     1       7.429  -0.893   0.512  1.00  0.00           C  
HETATM   16  O8  UNL     1       8.004   0.352   0.247  1.00  0.00           O  
HETATM   17  C7  UNL     1       9.354   0.112   0.510  1.00  0.00           C  
HETATM   18  N1  UNL     1      10.138   1.322   0.511  1.00  0.00           N  
HETATM   19  C8  UNL     1      10.288   2.232   1.487  1.00  0.00           C  
HETATM   20  N2  UNL     1      11.112   3.219   1.084  1.00  0.00           N  
HETATM   21  C9  UNL     1      11.508   2.958  -0.166  1.00  0.00           C  
HETATM   22  C10 UNL     1      12.339   3.636  -1.028  1.00  0.00           C  
HETATM   23  N3  UNL     1      12.993   4.856  -0.720  1.00  0.00           N  
HETATM   24  N4  UNL     1      12.539   3.100  -2.244  1.00  0.00           N  
HETATM   25  C11 UNL     1      11.937   1.925  -2.600  1.00  0.00           C  
HETATM   26  N5  UNL     1      11.129   1.281  -1.739  1.00  0.00           N  
HETATM   27  C12 UNL     1      10.891   1.764  -0.519  1.00  0.00           C  
HETATM   28  C13 UNL     1       9.255  -0.498   1.901  1.00  0.00           C  
HETATM   29  O9  UNL     1      10.413  -1.010   2.380  1.00  0.00           O  
HETATM   30  C14 UNL     1       8.144  -1.489   1.675  1.00  0.00           C  
HETATM   31  O10 UNL     1       8.526  -2.779   1.568  1.00  0.00           O  
HETATM   32  P3  UNL     1       7.985  -3.877   2.651  1.00  0.00           P  
HETATM   33  O11 UNL     1       6.675  -4.526   2.343  1.00  0.00           O  
HETATM   34  O12 UNL     1       7.755  -3.056   4.144  1.00  0.00           O  
HETATM   35  O13 UNL     1       9.092  -5.115   3.011  1.00  0.00           O  
HETATM   36  C15 UNL     1      -1.312   0.984  -1.376  1.00  0.00           C  
HETATM   37  O14 UNL     1      -0.926   0.241  -2.491  1.00  0.00           O  
HETATM   38  C16 UNL     1      -2.701   1.465  -1.510  1.00  0.00           C  
HETATM   39  O15 UNL     1      -3.204   2.147  -0.597  1.00  0.00           O  
HETATM   40  N6  UNL     1      -3.454   1.159  -2.658  1.00  0.00           N  
HETATM   41  C17 UNL     1      -4.816   1.595  -2.851  1.00  0.00           C  
HETATM   42  C18 UNL     1      -5.696   1.041  -1.752  1.00  0.00           C  
HETATM   43  C19 UNL     1      -7.121   1.468  -1.913  1.00  0.00           C  
HETATM   44  O16 UNL     1      -7.374   2.186  -2.902  1.00  0.00           O  
HETATM   45  N7  UNL     1      -8.060   1.043  -0.963  1.00  0.00           N  
HETATM   46  C20 UNL     1      -9.452   1.436  -1.089  1.00  0.00           C  
HETATM   47  C21 UNL     1     -10.044   0.918  -2.372  1.00  0.00           C  
HETATM   48  S1  UNL     1     -11.760   1.418  -2.510  1.00  0.00           S  
HETATM   49  C22 UNL     1     -12.869   0.625  -1.409  1.00  0.00           C  
HETATM   50  O17 UNL     1     -14.059   0.974  -1.474  1.00  0.00           O  
HETATM   51  C23 UNL     1     -12.489  -0.408  -0.435  1.00  0.00           C  
HETATM   52  C24 UNL     1     -13.767  -0.967   0.219  1.00  0.00           C  
HETATM   53  C25 UNL     1     -13.352  -2.016   1.210  1.00  0.00           C  
HETATM   54  C26 UNL     1     -14.586  -2.578   1.860  1.00  0.00           C  
HETATM   55  O18 UNL     1     -15.230  -3.460   1.232  1.00  0.00           O  
HETATM   56  O19 UNL     1     -15.031  -2.169   3.099  1.00  0.00           O  
HETATM   57  H1  UNL     1      -1.628  -1.893  -1.041  1.00  0.00           H  
HETATM   58  H2  UNL     1      -2.329  -1.608   0.631  1.00  0.00           H  
HETATM   59  H3  UNL     1      -3.042  -0.767  -0.763  1.00  0.00           H  
HETATM   60  H4  UNL     1      -1.113   1.801   1.066  1.00  0.00           H  
HETATM   61  H5  UNL     1      -2.663   0.803   1.237  1.00  0.00           H  
HETATM   62  H6  UNL     1      -1.113   0.242   1.977  1.00  0.00           H  
HETATM   63  H7  UNL     1       0.878   0.580   0.045  1.00  0.00           H  
HETATM   64  H8  UNL     1       0.408  -0.994   0.840  1.00  0.00           H  
HETATM   65  H9  UNL     1       3.499  -3.310  -1.104  1.00  0.00           H  
HETATM   66  H10 UNL     1       3.708  -2.374   3.541  1.00  0.00           H  
HETATM   67  H11 UNL     1       5.716   0.003   1.562  1.00  0.00           H  
HETATM   68  H12 UNL     1       5.476  -0.413  -0.190  1.00  0.00           H  
HETATM   69  H13 UNL     1       7.496  -1.476  -0.420  1.00  0.00           H  
HETATM   70  H14 UNL     1       9.696  -0.619  -0.245  1.00  0.00           H  
HETATM   71  H15 UNL     1       9.803   2.163   2.461  1.00  0.00           H  
HETATM   72  H16 UNL     1      12.994   5.617  -1.435  1.00  0.00           H  
HETATM   73  H17 UNL     1      13.479   5.056   0.179  1.00  0.00           H  
HETATM   74  H18 UNL     1      12.097   1.488  -3.584  1.00  0.00           H  
HETATM   75  H19 UNL     1       8.915   0.331   2.564  1.00  0.00           H  
HETATM   76  H20 UNL     1      10.594  -0.691   3.281  1.00  0.00           H  
HETATM   77  H21 UNL     1       7.466  -1.404   2.559  1.00  0.00           H  
HETATM   78  H22 UNL     1       7.429  -3.748   4.773  1.00  0.00           H  
HETATM   79  H23 UNL     1      10.009  -4.891   2.728  1.00  0.00           H  
HETATM   80  H24 UNL     1      -0.652   1.867  -1.261  1.00  0.00           H  
HETATM   81  H25 UNL     1      -1.532  -0.528  -2.554  1.00  0.00           H  
HETATM   82  H26 UNL     1      -3.014   0.589  -3.410  1.00  0.00           H  
HETATM   83  H27 UNL     1      -5.215   1.236  -3.815  1.00  0.00           H  
HETATM   84  H28 UNL     1      -4.811   2.707  -2.840  1.00  0.00           H  
HETATM   85  H29 UNL     1      -5.393   1.388  -0.753  1.00  0.00           H  
HETATM   86  H30 UNL     1      -5.687  -0.057  -1.751  1.00  0.00           H  
HETATM   87  H31 UNL     1      -7.768   0.437  -0.150  1.00  0.00           H  
HETATM   88  H32 UNL     1      -9.449   2.561  -1.074  1.00  0.00           H  
HETATM   89  H33 UNL     1     -10.036   1.126  -0.210  1.00  0.00           H  
HETATM   90  H34 UNL     1      -9.951  -0.204  -2.387  1.00  0.00           H  
HETATM   91  H35 UNL     1      -9.441   1.259  -3.246  1.00  0.00           H  
HETATM   92  H36 UNL     1     -11.963  -1.274  -0.873  1.00  0.00           H  
HETATM   93  H37 UNL     1     -11.945   0.063   0.421  1.00  0.00           H  
HETATM   94  H38 UNL     1     -14.356  -0.160   0.691  1.00  0.00           H  
HETATM   95  H39 UNL     1     -14.364  -1.390  -0.594  1.00  0.00           H  
HETATM   96  H40 UNL     1     -12.829  -2.831   0.663  1.00  0.00           H  
HETATM   97  H41 UNL     1     -12.750  -1.578   2.017  1.00  0.00           H  
HETATM   98  H42 UNL     1     -15.814  -1.508   3.131  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    4   36
CONECT    3   60   61   62
CONECT    4    5   63   64
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   65
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   66
CONECT   13   14
CONECT   14   15   67   68
CONECT   15   16   30   69
CONECT   16   17
CONECT   17   18   28   70
CONECT   18   19   27
CONECT   19   20   20   71
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   72   73
CONECT   24   25   25
CONECT   25   26   74
CONECT   26   27   27
CONECT   28   29   30   75
CONECT   29   76
CONECT   30   31   77
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   78
CONECT   35   79
CONECT   36   37   38   80
CONECT   37   81
CONECT   38   39   39   40
CONECT   40   41   82
CONECT   41   42   83   84
CONECT   42   43   85   86
CONECT   43   44   44   45
CONECT   45   46   87
CONECT   46   47   88   89
CONECT   47   48   90   91
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   92   93
CONECT   52   53   94   95
CONECT   53   54   96   97
CONECT   54   55   55   56
CONECT   56   98
END

HMDB0001339
     RDKit          3D
Glutaryl-CoA
 98100  0  0  0  0  0  0  0  0999 V2000
   -2.0624   -1.1324   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    0.0682   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    0.7805    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.3450   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -1.0187   -1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -1.4356   -0.9753 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1151   -0.8307   -2.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -3.1148   -1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -0.8251    0.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -1.9760    1.3694 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1368   -3.3238    1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -1.5419    3.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227   -2.0020    1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9278   -0.7349    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289   -0.8931    0.5118 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0043    0.3517    0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3537    0.1121    0.5104 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1379    1.3216    0.5114 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2884    2.2323    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1122    3.2186    1.0843 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080    2.9579   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3390    3.6360   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9928    4.8556   -0.7202 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394    3.0995   -2.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9366    1.9253   -2.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1289    1.2812   -1.7391 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8913    1.7635   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2552   -0.4981    1.9007 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4129   -1.0102    2.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437   -1.4890    1.6748 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5256   -2.7787    1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9855   -3.8773    2.6511 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.6749   -4.5255    2.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549   -3.0563    4.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0917   -5.1149    3.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    0.9844   -1.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9264    0.2405   -2.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    1.4650   -1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    2.1466   -0.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545    1.1589   -2.6581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    1.5950   -2.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6958    1.0405   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1213    1.4683   -1.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3741    2.1860   -2.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0595    1.0429   -0.9627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4517    1.4361   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0443    0.9183   -2.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7597    1.4176   -2.5099 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8688    0.6253   -1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0591    0.9743   -1.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4890   -0.4081   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7673   -0.9673    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3519   -2.0162    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5855   -2.5775    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2302   -3.4598    1.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0312   -2.1690    3.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -1.8929   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -1.6082    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -0.7670   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    1.8012    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629    0.8031    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126    0.2417    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785    0.5799    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -0.9938    0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -3.3096   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -2.3740    3.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0035    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -0.4129   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4955   -1.4760   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960   -0.6192   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8025    2.1630    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9943    5.6167   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4789    5.0557    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0969    1.4876   -3.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9149    0.3310    2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5936   -0.6910    3.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -1.4041    2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289   -3.7480    4.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0086   -4.8914    2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    1.8668   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -0.5283   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    0.5891   -3.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2148    1.2357   -3.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114    2.7066   -2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3929    1.3879   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872   -0.0575   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7680    0.4367   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4493    2.5614   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0356    1.1258   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9506   -0.2041   -2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4410    1.2591   -3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9627   -1.2738   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9451    0.0629    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3564   -0.1602    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3636   -1.3895   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8285   -2.8309    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7495   -1.5784    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8141   -1.5079    3.1313 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  2  0
 54 56  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  8 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  6
 17 70  1  6
 19 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 28 75  1  1
 29 76  1  0
 30 77  1  1
 34 78  1  0
 35 79  1  0
 36 80  1  1
 37 81  1  0
 40 82  1  0
 41 83  1  0
 41 84  1  0
 42 85  1  0
 42 86  1  0
 45 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 51 92  1  0
 51 93  1  0
 52 94  1  0
 52 95  1  0
 53 96  1  0
 53 97  1  0
 56 98  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Carboxybutanoyl-CoA	ChEBI
4-Carboxybutanoyl-coenzyme A	ChEBI
coenzyme A, S-(Hydrogen pentanedioate)	ChEBI
Glutaryl-coenzyme A	ChEBI
coenzyme A, S-(Hydrogen pentanedioic acid)	Generator
Glutaryl coenzyme A	HMDB
Glutaryl-CoA	HMDB

Chemical Formula

C₂₆H₄₂N₇O₁₉P₃S

Average Molecular Weight

881.633

Monoisotopic Molecular Weight

881.146902423

IUPAC Name

5-[(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]-5-oxopentanoic acid

Traditional Name

glutaryl-coa

CAS Registry Number

3131-84-8

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)CCCC(O)=O

InChI Identifier

InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

glutaryl-CoAs (CHEBI:15524 )

Ontology

Disposition

Source

Exogenous

Food

Nut

Peanut ( FooDB (FOOD00016) )
Pecan nut ( FooDB (FOOD00044) )
Pistachio ( FooDB (FOOD00140) )
Walnut ( FooDB (FOOD00608) )
Acorn ( FooDB (FOOD00282) )
Almond ( FooDB (FOOD00148) )
Beech nut ( FooDB (FOOD00299) )
Black walnut ( FooDB (FOOD00093) )
Brazil nut ( FooDB (FOOD00024) )
Butternut ( FooDB (FOOD00316) )
Cashew nut ( FooDB (FOOD00011) )
Chestnut ( FooDB (FOOD00045) )
Chinese chestnut ( FooDB (FOOD00331) )
Colorado pinyon ( FooDB (FOOD00433) )
Common hazelnut ( FooDB (FOOD00062) )
Common walnut ( FooDB (FOOD00094) )
European chestnut ( FooDB (FOOD00363) )
Hazelnut ( FooDB (FOOD00376) )
Hickory nut ( FooDB (FOOD00377) )
Japanese chestnut ( FooDB (FOOD00385) )
Japanese walnut ( FooDB (FOOD00240) )
Macadamia nut ( FooDB (FOOD00525) )
Macadamia nut (M. tetraphylla) ( FooDB (FOOD00225) )
Pili nut ( FooDB (FOOD00432) )
Pine nut ( FooDB (FOOD00138) )

Pulse

Bean ( FooDB (FOOD00621) )

Adzuki bean ( FooDB (FOOD00198) )
Broad bean ( FooDB (FOOD00197) )
Cannellini bean ( FooDB (FOOD00969) )
Climbing bean ( FooDB (FOOD00201) )
Common bean ( FooDB (FOOD00134) )
Gram bean ( FooDB (FOOD00199) )
Green bean ( FooDB (FOOD00883) )
Hyacinth bean ( FooDB (FOOD00381) )
Lima bean ( FooDB (FOOD00133) )
Moth bean ( FooDB (FOOD00410) )
Mung bean ( FooDB (FOOD00200) )
Scarlet bean ( FooDB (FOOD00132) )
Winged bean ( FooDB (FOOD00507) )
Yellow wax bean ( FooDB (FOOD00882) )

Lentil

Lentils ( FooDB (FOOD00098) )

Other pulse

Lupine ( FooDB (FOOD00104) )
White lupine ( FooDB (FOOD00403) )

Pea

Black-eyed pea ( FooDB (FOOD00523) )
Catjang pea ( FooDB (FOOD00342) )
Chickpea ( FooDB (FOOD00047) )
Common pea ( FooDB (FOOD00141) )
Cowpea ( FooDB (FOOD00202) )
Grass pea ( FooDB (FOOD00096) )
Pigeon pea ( FooDB (FOOD00037) )
Yardlong bean ( FooDB (FOOD00540) )

Tea

Herbal tea ( FooDB (FOOD00989) )

Greenthread tea ( FooDB (FOOD00820) )
Hibiscus tea ( FooDB (FOOD00723) )

Black tea ( FooDB (FOOD00907) )
Green tea ( FooDB (FOOD00908) )
Red tea ( FooDB (FOOD00925) )

Animal origin

Bovine

Beefalo ( FooDB (FOOD00530) )

Caprae

Domestic goat ( FooDB (FOOD00529) )

Equine

Horse ( FooDB (FOOD00378) )

Ovis

Sheep (Mutton, Lamb) ( FooDB (FOOD00473) )

Swine

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

Cereal and cereal product

Cereal product

Bulgur ( FooDB (FOOD00741) )
Flour ( FooDB (FOOD00799) )
Pasta ( FooDB (FOOD00273) )
Semolina ( FooDB (FOOD00745) )

Cereal

Annual wild rice ( FooDB (FOOD00236) )
Barley ( FooDB (FOOD00088) )
Common buckwheat ( FooDB (FOOD00079) )
Common wheat ( FooDB (FOOD00187) )
Corn ( FooDB (FOOD00205) )
Hard wheat ( FooDB (FOOD00242) )
Millet ( FooDB (FOOD00126) )
Oat ( FooDB (FOOD00022) )
Oriental wheat ( FooDB (FOOD00539) )
Red rice ( FooDB (FOOD00235) )

Dough

Sourdough ( FooDB (FOOD00275) )

Leavened bread

Bagel ( FooDB (FOOD00804) )
Oat bread ( FooDB (FOOD00810) )
Rice bread ( FooDB (FOOD00815) )
Rye bread ( FooDB (FOOD00809) )
Wheat bread ( FooDB (FOOD00808) )
Zwieback ( FooDB (FOOD00697) )

Other bread

Potato bread ( FooDB (FOOD00811) )

Sweet bread

Raisin bread ( FooDB (FOOD00817) )

Coffee and coffee product

Coffee

Arabica coffee ( FooDB (FOOD00059) )
Robusta coffee ( FooDB (FOOD00060) )

Fruit

Berry

Alaska blueberry ( FooDB (FOOD00380) )
American cranberry ( FooDB (FOOD00192) )
Arctic blackberry ( FooDB (FOOD00207) )
Bayberry ( FooDB (FOOD00209) )
Bilberry ( FooDB (FOOD00193) )
Blackberry ( FooDB (FOOD00906) )
Black chokeberry ( FooDB (FOOD00136) )
Black crowberry ( FooDB (FOOD00075) )
Blackcurrant ( FooDB (FOOD00155) )
Black elderberry ( FooDB (FOOD00166) )
Black huckleberry ( FooDB (FOOD00084) )
Black mulberry ( FooDB (FOOD00117) )
Black plum ( FooDB (FOOD00966) )
Black raisin ( FooDB (FOOD00968) )
Black raspberry ( FooDB (FOOD00163) )
Bog bilberry ( FooDB (FOOD00212) )
Boysenberry ( FooDB (FOOD00542) )
Buffalo currant ( FooDB (FOOD00213) )
Canada blueberry ( FooDB (FOOD00211) )
Cape gooseberry ( FooDB (FOOD00988) )
Cascade huckleberry ( FooDB (FOOD00220) )
Chinese bayberry ( FooDB (FOOD00852) )
Chinese plum ( FooDB (FOOD00978) )
Cloudberry ( FooDB (FOOD00161) )
Common grape ( FooDB (FOOD00204) )
Deerberry ( FooDB (FOOD00218) )
Elderberry ( FooDB (FOOD00358) )
Elliott's blueberry ( FooDB (FOOD00210) )
European cranberry ( FooDB (FOOD00217) )
Evergreen huckleberry ( FooDB (FOOD00222) )
Fox grape ( FooDB (FOOD00228) )
Goji ( FooDB (FOOD00982) )
Gooseberry ( FooDB (FOOD00157) )
Grape ( FooDB (FOOD00369) )
Green grape ( FooDB (FOOD00964) )
Green plum ( FooDB (FOOD00979) )
Half-highbush blueberry ( FooDB (FOOD00248) )
Hawthorn ( FooDB (FOOD00985) )
Redcurrant ( FooDB (FOOD00156) )
Red raspberry ( FooDB (FOOD00162) )
Rowanberry ( FooDB (FOOD00176) )
Salmonberry ( FooDB (FOOD00456) )
Saskatoon berry ( FooDB (FOOD00884) )
Sea-buckthornberry ( FooDB (FOOD00087) )
Skunk currant ( FooDB (FOOD00267) )
Sparkleberry ( FooDB (FOOD00190) )
Squashberry ( FooDB (FOOD00344) )
Strawberry ( FooDB (FOOD00083) )
Strawberry guava ( FooDB (FOOD00482) )
Summer grape ( FooDB (FOOD00227) )
Sweet rowanberry ( FooDB (FOOD00265) )
Vaccinium (Blueberry, Cranberry, Huckleberry) ( FooDB (FOOD00188) )
Wampee ( FooDB (FOOD00980) )

Drupe

Apricot ( FooDB (FOOD00144) )
Common chokecherry ( FooDB (FOOD00562) )
European plum ( FooDB (FOOD00147) )
Nectarine ( FooDB (FOOD00229) )
Peach ( FooDB (FOOD00149) )
Peach (var.) ( FooDB (FOOD00230) )

Other fruit

Date ( FooDB (FOOD00135) )
Fig ( FooDB (FOOD00081) )
Jujube ( FooDB (FOOD00388) )

Pome

Apple ( FooDB (FOOD00105) )
Asian pear ( FooDB (FOOD00291) )
Green apple ( FooDB (FOOD00960) )

Tropical fruit

Abiyuch ( FooDB (FOOD00280) )
Acerola ( FooDB (FOOD00281) )
Banana ( FooDB (FOOD00208) )
Breadfruit ( FooDB (FOOD00309) )
Cherimoya ( FooDB (FOOD00326) )
Coconut ( FooDB (FOOD00336) )
Common persimmon ( FooDB (FOOD00429) )
Custard apple ( FooDB (FOOD00014) )
Durian ( FooDB (FOOD00355) )
Feijoa ( FooDB (FOOD00544) )
French plantain ( FooDB (FOOD00436) )
Guava ( FooDB (FOOD00150) )
Jackfruit ( FooDB (FOOD00384) )
Japanese persimmon ( FooDB (FOOD00073) )
Java plum ( FooDB (FOOD00386) )
Kiwi ( FooDB (FOOD00004) )
Kumquat ( FooDB (FOOD00393) )
Lichee ( FooDB (FOOD00103) )
Longan ( FooDB (FOOD00224) )
Loquat ( FooDB (FOOD00076) )
Malabar plum ( FooDB (FOOD00445) )
Mamey sapote ( FooDB (FOOD00459) )
Mammee apple ( FooDB (FOOD00405) )
Mango ( FooDB (FOOD00106) )
Mundu ( FooDB (FOOD00897) )
Nance ( FooDB (FOOD00788) )
Naranjilla ( FooDB (FOOD00789) )
Natal plum ( FooDB (FOOD00320) )
Papaya ( FooDB (FOOD00041) )
Passion fruit ( FooDB (FOOD00128) )
Persimmon ( FooDB (FOOD00594) )
Pineapple ( FooDB (FOOD00012) )
Pitanga ( FooDB (FOOD00434) )
Pitaya ( FooDB (FOOD00981) )
Plains prickly pear ( FooDB (FOOD00435) )
Plantain ( FooDB (FOOD00958) )
Pomegranate ( FooDB (FOOD00151) )
Prickly pear ( FooDB (FOOD00440) )
Purple mangosteen ( FooDB (FOOD00406) )
Rambutan ( FooDB (FOOD00234) )
Sapodilla ( FooDB (FOOD00458) )
Soursop ( FooDB (FOOD00478) )
Star fruit ( FooDB (FOOD00023) )
Sugar apple ( FooDB (FOOD00485) )
Tamarind ( FooDB (FOOD00180) )
Wax apple ( FooDB (FOOD00078) )

Gourd

Acorn squash ( FooDB (FOOD00972) )
Bitter gourd ( FooDB (FOOD00115) )
Butternut squash ( FooDB (FOOD00317) )
Calabash ( FooDB (FOOD00318) )
Cantaloupe melon ( FooDB (FOOD00984) )
Chayote ( FooDB (FOOD00325) )
Cucumber ( FooDB (FOOD00065) )
Cucurbita ( FooDB (FOOD00066) )
Green zucchini ( FooDB (FOOD00875) )

Herb and spice

Herb and spice mixture

Curry powder ( FooDB (FOOD00678) )

Herb

Alfalfa ( FooDB (FOOD00286) )
Amaranth ( FooDB (FOOD00288) )
Angelica ( FooDB (FOOD00001) )
Anise ( FooDB (FOOD00137) )
Celery leaves ( FooDB (FOOD00249) )
Chinese chives ( FooDB (FOOD00216) )
Chives ( FooDB (FOOD00009) )
Common oregano ( FooDB (FOOD00124) )
Common sage ( FooDB (FOOD00165) )
Common thyme ( FooDB (FOOD00183) )
Common verbena ( FooDB (FOOD00196) )
Coriander ( FooDB (FOOD00061) )
Cornmint ( FooDB (FOOD00111) )
Dandelion ( FooDB (FOOD00181) )
Dill ( FooDB (FOOD00013) )
Dock ( FooDB (FOOD00350) )
Epazote ( FooDB (FOOD00552) )
Fennel ( FooDB (FOOD00082) )
Fenugreek ( FooDB (FOOD00186) )
Fireweed ( FooDB (FOOD00365) )
Garlic ( FooDB (FOOD00008) )
German camomile ( FooDB (FOOD00107) )
Guarana ( FooDB (FOOD00915) )
Hyssop ( FooDB (FOOD00089) )
Italian oregano ( FooDB (FOOD00259) )
Lemon balm ( FooDB (FOOD00108) )
Lemon grass ( FooDB (FOOD00070) )
Lemon thyme ( FooDB (FOOD00238) )
Roselle ( FooDB (FOOD00447) )
Rosemary ( FooDB (FOOD00159) )
Silver linden ( FooDB (FOOD00003) )
Small-leaf linden ( FooDB (FOOD00185) )
Soft-necked garlic ( FooDB (FOOD00850) )
Sorrel ( FooDB (FOOD00164) )
Sourdock ( FooDB (FOOD00558) )
Spearmint ( FooDB (FOOD00112) )
Summer savory ( FooDB (FOOD00167) )
Sweet basil ( FooDB (FOOD00119) )
Sweet bay ( FooDB (FOOD00097) )
Sweet marjoram ( FooDB (FOOD00122) )
Tarragon ( FooDB (FOOD00019) )
Tea leaf willow ( FooDB (FOOD00506) )
Teff ( FooDB (FOOD00489) )
Turnip ( FooDB (FOOD00036) )
Watercress ( FooDB (FOOD00158) )
Welsh onion ( FooDB (FOOD00241) )
White mulberry ( FooDB (FOOD00921) )
Winter savory ( FooDB (FOOD00168) )
Yellow pond-lily ( FooDB (FOOD00834) )

Oilseed crop

Babassu palm ( FooDB (FOOD00773) )
Borage ( FooDB (FOOD00026) )
Canola ( FooDB (FOOD00772) )
Cottonseed ( FooDB (FOOD00341) )
Evening primrose ( FooDB (FOOD00120) )
Flaxseed ( FooDB (FOOD00101) )
Oil palm ( FooDB (FOOD00591) )
Sunflower ( FooDB (FOOD00086) )

Other seed

Breadnut tree seed ( FooDB (FOOD00310) )
Chia ( FooDB (FOOD00328) )
Ginkgo nuts ( FooDB (FOOD00367) )
Hedge mustard ( FooDB (FOOD00475) )
Lotus ( FooDB (FOOD00401) )
Quinoa ( FooDB (FOOD00441) )
Rowal ( FooDB (FOOD00545) )

Spice

Allspice ( FooDB (FOOD00287) )
Capers ( FooDB (FOOD00039) )
Caraway ( FooDB (FOOD00043) )
Cardamom ( FooDB (FOOD00074) )
Ceylon cinnamon ( FooDB (FOOD00051) )
Chervil ( FooDB (FOOD00327) )
Chinese cinnamon ( FooDB (FOOD00050) )
Cinnamon ( FooDB (FOOD00572) )
Cloves ( FooDB (FOOD00179) )
Cumin ( FooDB (FOOD00067) )
Ginger ( FooDB (FOOD00206) )
Ginseng ( FooDB (FOOD00219) )
Horseradish ( FooDB (FOOD00018) )
Nutmeg ( FooDB (FOOD00118) )
Pepper (Spice) ( FooDB (FOOD00139) )
Saffron ( FooDB (FOOD00063) )
Star anise ( FooDB (FOOD00090) )
Turmeric ( FooDB (FOOD00068) )
Vanilla ( FooDB (FOOD00195) )
Wasabi ( FooDB (FOOD00498) )
White mustard ( FooDB (FOOD00413) )
Wild celery ( FooDB (FOOD00015) )

Soy

Soy product

Miso ( FooDB (FOOD00695) )
Soy cream ( FooDB (FOOD00784) )
Soy milk ( FooDB (FOOD00736) )
Soy sauce ( FooDB (FOOD00694) )
Tofu ( FooDB (FOOD00696) )

Soy bean ( FooDB (FOOD00085) )

Vegetable

Fruit vegetable

Avocado ( FooDB (FOOD00130) )
Cherry tomato ( FooDB (FOOD00172) )
Cubanelle pepper ( FooDB (FOOD00971) )
Eggplant ( FooDB (FOOD00174) )
Garden tomato ( FooDB (FOOD00171) )
Garden tomato (var.) ( FooDB (FOOD00173) )
Green bell pepper ( FooDB (FOOD00877) )
Groundcherry ( FooDB (FOOD00371) )
Italian sweet red pepper ( FooDB (FOOD00881) )
Jalapeno pepper ( FooDB (FOOD00955) )
Mexican groundcherry ( FooDB (FOOD00491) )
Olive ( FooDB (FOOD00121) )
Orange bell pepper ( FooDB (FOOD00879) )
Pepper ( FooDB (FOOD00040) )
Pepper (Capsicum) ( FooDB (FOOD00233) )
Pepper (C. baccatum) ( FooDB (FOOD00231) )
Pepper (C. chinense) ( FooDB (FOOD00232) )
Pepper (C. frutescens) ( FooDB (FOOD00428) )
Pepper (C. pubescens) ( FooDB (FOOD00849) )
Red bell pepper ( FooDB (FOOD00880) )
Yellow bell pepper ( FooDB (FOOD00878) )

Leaf vegetable

Water spinach ( FooDB (FOOD00977) )
Yau choy ( FooDB (FOOD00976) )
Yautia ( FooDB (FOOD00510) )

Onion-family vegetable

Allium ( FooDB (FOOD00005) )
Garden onion ( FooDB (FOOD00006) )
Garden onion (var.) ( FooDB (FOOD00226) )
Green onion ( FooDB (FOOD00963) )
Leek ( FooDB (FOOD00007) )
Red onion ( FooDB (FOOD00962) )
Shallot ( FooDB (FOOD00243) )
Wild leek ( FooDB (FOOD00396) )

Other vegetable

Agave ( FooDB (FOOD00563) )
Carob ( FooDB (FOOD00321) )
Chinese water chestnut ( FooDB (FOOD00332) )
Giant butterbur ( FooDB (FOOD00314) )
Heart of palm ( FooDB (FOOD00718) )
Horseradish tree ( FooDB (FOOD00379) )
Narrowleaf cattail ( FooDB (FOOD00564) )
Nopal ( FooDB (FOOD00416) )
Okra ( FooDB (FOOD00420) )
Sacred lotus ( FooDB (FOOD00402) )
Sesbania flower ( FooDB (FOOD00469) )
Tree fern ( FooDB (FOOD00797) )

Root vegetable

Rape ( FooDB (FOOD00029) )
Red beetroot ( FooDB (FOOD00264) )
Swede ( FooDB (FOOD00028) )
Taro ( FooDB (FOOD00488) )
Thistle ( FooDB (FOOD00606) )
Wild carrot ( FooDB (FOOD00072) )

Shoot vegetable

American pokeweed ( FooDB (FOOD00437) )
Asparagus ( FooDB (FOOD00021) )
Bamboo shoots ( FooDB (FOOD00297) )
Cardoon ( FooDB (FOOD00319) )
Globe artichoke ( FooDB (FOOD00071) )

Stalk vegetable

Alaska wild rhubarb ( FooDB (FOOD00538) )
Celery stalks ( FooDB (FOOD00215) )
Garden rhubarb ( FooDB (FOOD00154) )

Tuber

Arrowhead ( FooDB (FOOD00289) )
Arrowroot ( FooDB (FOOD00290) )
Cassava ( FooDB (FOOD00323) )
Jerusalem artichoke ( FooDB (FOOD00387) )
Mountain yam ( FooDB (FOOD00411) )
Potato ( FooDB (FOOD00175) )
Sweet potato ( FooDB (FOOD00092) )
Yam ( FooDB (FOOD00508) )

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	252.39	30932474
[M+H]+	MetCCS_train_pos	260.529	30932474
[M-H]-	Not Available	252.39	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000245
[M+H]+	Not Available	261.503	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000245

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.62 g/L	ALOGPS
logP	-0.48	ALOGPS
logP	-5.6	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	3.84	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	24	ChemAxon
Refractivity	187.7 m³·mol⁻¹	ChemAxon
Polarizability	79.55 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]+	243.898	30932474
DeepCCS	[M-H]-	242.174	30932474
DeepCCS	[M-2H]-	276.208	30932474
DeepCCS	[M+Na]+	250.227	30932474
AllCCS	[M+H]+	257.7	32859911
AllCCS	[M+H-H2O]+	258.2	32859911
AllCCS	[M+NH4]+	257.1	32859911
AllCCS	[M+Na]+	256.9	32859911
AllCCS	[M-H]-	257.5	32859911
AllCCS	[M+Na-2H]-	261.8	32859911
AllCCS	[M+HCOO]-	266.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glutaryl-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)CCCC(O)=O	5953.6	Standard polar	33892256
Glutaryl-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)CCCC(O)=O	4448.0	Standard non polar	33892256
Glutaryl-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)CCCC(O)=O	6846.1	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 - Glutaryl-CoA 10V, Negative-QTOF	splash10-01q9-0000000090-b1e9a5522ba22b917f72	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaryl-CoA 20V, Negative-QTOF	splash10-000w-9500002870-04be18d1b400bda88921	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaryl-CoA 40V, Negative-QTOF	splash10-003r-6302412910-1f8172b204b6d51c0961	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaryl-CoA 10V, Positive-QTOF	splash10-01qi-0300000190-7427a10739ff564b4cec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaryl-CoA 20V, Positive-QTOF	splash10-000i-0901000040-d8a5b42734fca5ae73f3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaryl-CoA 40V, Positive-QTOF	splash10-004i-0209000000-5a5035a24d77b6a5257c	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane
Mitochondria

Biospecimen Locations

Feces

Tissue Locations

Fibroblasts
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Lysine degradation	Not Available
Fatty acid Metabolism
Ethylmalonic Encephalopathy		Not Available
Glutaric Aciduria Type I		Not Available
Short Chain Acyl CoA Dehydrogenase Deficiency (SCAD Deficiency)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Enthesitis-related arthritis	27786174	details

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

FDB022563

KNApSAcK ID

Not Available

Chemspider ID

2338999

KEGG Compound ID

C00527

BioCyc ID

GLUTARYL-COA

BiGG ID

Not Available

Wikipedia Link

Glutaryl-CoA

METLIN ID

6173

PubChem Compound

3081383

PDB ID

Not Available

ChEBI ID

15524

Food Biomarker Ontology

Not Available

VMH ID

GLUTCOA

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Corral I, Martinez Castrillo JC, Martinez-Pardo M, Gimeno A: [Glutaric aciduria type I: diagnosis in adulthood and phenotypic variability]. Neurologia. 2001 Oct;16(8):377-80. [PubMed:11738016 ]
Mahfoud A, Dominguez CL, Rizzo C, Ribes A: [In utero macrocephaly as clinical manifestation of glutaric aciduria type I. Report of a novel mutation]. Rev Neurol. 2004 Nov 16-30;39(10):939-42. [PubMed:15573311 ]
Hyman DB, Tanaka K: Specific glutaryl-CoA dehydrogenating activity is deficient in cultured fibroblasts from glutaric aciduria patients. J Clin Invest. 1984 Mar;73(3):778-84. [PubMed:6423663 ]

Enzymes

Enzyme Details

1. Dihydrolipoyl dehydrogenase, mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Lipoamide dehydrogenase is a component of the glycine cleavage system as well as of the alpha-ketoacid dehydrogenase complexes. Involved in the hyperactivation of spermatazoa during capacitation and in the spermatazoal acrosome reaction.
Gene Name:: DLD
Uniprot ID:: P09622
Molecular weight:: 54176.91

Enzyme Details

2. Glutaryl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Catalyzes the oxidative decarboxylation of glutaryl-CoA to crotonyl-CoA and CO(2) in the degradative pathway of L-lysine, L-hydroxylysine, and L-tryptophan metabolism. It uses electron transfer flavoprotein as its electron acceptor. Isoform Short is inactive.
Gene Name:: GCDH
Uniprot ID:: Q92947
Molecular weight:: 48126.715

Reactions

Glutaryl-CoA + electron-transfer flavoprotein → Crotonoyl-CoA + CO(2) + reduced electron-transfer flavoprotein	details
Glutaryl-CoA + FAD → FADH + Crotonoyl-CoA + Carbon dioxide	details
Glutaryl-CoA + Electron-transferring flavoprotein → Crotonoyl-CoA + Reduced electron-transferring flavoprotein + Carbon dioxide	details
Glutaryl-CoA + Electron-transferring flavoprotein → Glutaconyl-CoA + Reduced electron-transferring flavoprotein	details

Enzyme Details

3. 2-oxoglutarate dehydrogenase, mitochondrial

General function:: Involved in oxoglutarate dehydrogenase (succinyl-transferring) activity
Specific function:: The 2-oxoglutarate dehydrogenase complex catalyzes the overall conversion of 2-oxoglutarate to succinyl-CoA and CO(2). It contains multiple copies of three enzymatic components: 2-oxoglutarate dehydrogenase (E1), dihydrolipoamide succinyltransferase (E2) and lipoamide dehydrogenase (E3).
Gene Name:: OGDH
Uniprot ID:: Q02218
Molecular weight:: 48179.59

Reactions

Oxoadipic acid + Coenzyme A + NAD → Glutaryl-CoA + Carbon dioxide + NADH + Hydrogen Ion	details

Enzyme Details

4. Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial

General function:: Involved in acyltransferase activity
Specific function:: The 2-oxoglutarate dehydrogenase complex catalyzes the overall conversion of 2-oxoglutarate to succinyl-CoA and CO(2). It contains multiple copies of 3 enzymatic components: 2-oxoglutarate dehydrogenase (E1), dihydrolipoamide succinyltransferase (E2) and lipoamide dehydrogenase (E3).
Gene Name:: DLST
Uniprot ID:: P36957
Molecular weight:: 48754.87

Reactions

Glutaryl-CoA + Enzyme N6-(dihydrolipoyl)lysine → Coenzyme A + [Dihydrolipoyllysine-residue succinyltransferase] S-glutaryldihydrolipoyllysine	details

Enzyme Details

5. 2-oxoglutarate dehydrogenase-like, mitochondrial

General function:: Involved in oxoglutarate dehydrogenase (succinyl-transferring) activity
Specific function:: Not Available
Gene Name:: OGDHL
Uniprot ID:: Q9ULD0
Molecular weight:: Not Available

Reactions

Oxoadipic acid + Coenzyme A + NAD → Glutaryl-CoA + Carbon dioxide + NADH + Hydrogen Ion	details

Showing metabocard for Glutaryl-CoA (HMDB0001339)

MOL for HMDB0001339 (Glutaryl-CoA)

3D MOL for HMDB0001339 (Glutaryl-CoA)

3D SDF for HMDB0001339 (Glutaryl-CoA)

3D-SDF for HMDB0001339 (Glutaryl-CoA)

PDB for HMDB0001339 (Glutaryl-CoA)

3D PDB for HMDB0001339 (Glutaryl-CoA)

SMILES for HMDB0001339 (Glutaryl-CoA)

INCHI for HMDB0001339 (Glutaryl-CoA)

Structure for HMDB0001339 (Glutaryl-CoA)

3D Structure for HMDB0001339 (Glutaryl-CoA)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

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