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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:01:17 UTC

Update Date

2022-03-07 02:51:26 UTC

HMDB ID

HMDB0012475

Secondary Accession Numbers

HMDB12475

Metabolite Identification

Common Name

(3S)-3-Hydroxyadipyl-CoA

Description

(3S)-3-Hydroxyadipyl-CoA belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative. Based on a literature review very few articles have been published on (3S)-3-Hydroxyadipyl-CoA.

Structure

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


  Mrv1652303262014172D          

 58 60  0  0  1  0            999 V2000
   11.3917  -12.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1454  -12.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8990  -12.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4809  -11.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9960  -11.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3315  -10.3401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5878  -10.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0852  -10.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6671   -9.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1821   -8.9190    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5147   -9.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8496   -8.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   -8.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8768   -8.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918   -7.6704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5668   -7.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119   -6.8858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9793   -6.4008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9793   -5.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6468   -6.8858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4314   -6.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445   -7.1828    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.4925   -7.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5965   -6.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6576   -7.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5273   -6.6308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8598   -7.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924   -6.6308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -5.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0348   -5.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098   -5.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -4.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2723   -4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6848   -5.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2723   -5.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8098  -13.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893  -13.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2947  -13.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7305  -14.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1152  -13.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4507  -13.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2712  -13.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6068  -12.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4273  -12.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1219  -11.5888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574  -10.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2779  -10.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6135   -9.9952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4339   -9.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9189  -10.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7695   -9.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5900   -9.0690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0060   -9.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9255   -8.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7460   -8.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0816   -7.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5967   -6.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9020   -7.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 36  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 35  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
M  END

HMDB0012475
     RDKit          3D
(3S)-3-Hydroxyadipyl-CoA
102104  0  0  0  0  0  0  0  0999 V2000
   -1.5052   -2.8753   -2.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -2.5825   -2.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473   -1.6701   -3.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -1.8441   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -0.6498   -0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    0.2118    0.6795 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9504    1.1896    0.5024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917   -0.8680    1.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    1.1225    1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    0.2229    1.9345 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1819   -1.1828    2.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622    0.9409    3.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    0.1296    1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114    1.3410    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0645    1.2225    0.2260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7928    2.4029    0.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1338    2.0394    0.1956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0321    3.1046    0.4882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8015    4.3511    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9649    5.0148    1.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9644    4.1808    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3428    4.3359    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9152    5.5610    0.9667 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0565    3.2777    0.1729 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4913    2.1127   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1604    1.9820   -0.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3689    3.0059    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1368    0.9775    1.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3052    0.2611    1.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9605    0.1326    0.7662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4208   -0.5787   -0.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2225   -2.2257   -0.2449 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.5551   -2.9688   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3712   -2.7300    1.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3220   -2.7032   -1.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -3.9020   -2.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -4.6848   -1.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -3.7716   -2.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061   -3.0692   -3.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -4.4251   -1.1943 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -4.3138   -1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   -2.8849   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278   -2.8051   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -3.8285   -1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188   -1.5364   -1.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3595   -1.3737   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0345   -2.1119    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8146   -1.9540    0.0288 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4277   -0.3677    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6483   -0.1816    0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5763    0.7535    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4601    1.9673    1.2313 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3311    1.5648    2.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6019    3.0828    1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5443    3.5398    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7255    4.6387    1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    5.1022    2.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7063    5.1742    0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -3.0060   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -3.7262   -2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094   -1.9931   -2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -1.0342   -3.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -0.9545   -2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -2.2617   -4.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -2.4198    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641   -1.6689   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -0.3935    2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    0.3585    3.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458    2.1340    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578    1.5103    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390    0.9949   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3239    1.5179   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101    4.7579    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6055    6.4387    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6480    5.6071    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1295    1.3113   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9222    1.4075    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1901   -0.6841    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5196   -0.4749    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9877   -3.3288    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9242   -2.8650   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -4.4719   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -4.3579   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598   -5.0137   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -4.7339   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -4.8956   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031   -2.4977   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -2.2104   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144   -0.6589   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6636   -1.9442   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6397   -0.3183   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7182   -3.1866    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6495   -1.6923    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9382    1.1209    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9808    0.5202    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0407    2.2659    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0637    0.6880    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3066    3.9402    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1142    2.7353    2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109    3.8121   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242    2.7153    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    6.1006    0.1860 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
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  8 67  1  0
 12 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  6
 17 72  1  6
 19 73  1  0
 23 74  1  0
 23 75  1  0
 25 76  1  0
 28 77  1  1
 29 78  1  0
 30 79  1  1
 34 80  1  0
 35 81  1  0
 36 82  1  0
 37 83  1  0
 40 84  1  0
 41 85  1  0
 41 86  1  0
 42 87  1  0
 42 88  1  0
 45 89  1  0
 46 90  1  0
 46 91  1  0
 47 92  1  0
 47 93  1  0
 51 94  1  0
 51 95  1  0
 52 96  1  6
 53 97  1  0
 54 98  1  0
 54 99  1  0
 55100  1  0
 55101  1  0
 58102  1  0
M  END


  Mrv1652303262014172D          

 58 60  0  0  1  0            999 V2000
   11.3917  -12.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1454  -12.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8990  -12.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4809  -11.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9960  -11.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3315  -10.3401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5878  -10.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0852  -10.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6671   -9.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1821   -8.9190    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5147   -9.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8496   -8.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   -8.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8768   -8.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918   -7.6704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5668   -7.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119   -6.8858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9793   -6.4008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9793   -5.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6468   -6.8858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4314   -6.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445   -7.1828    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.4925   -7.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5965   -6.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6576   -7.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5273   -6.6308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8598   -7.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924   -6.6308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -5.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0348   -5.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098   -5.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -4.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2723   -4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6848   -5.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2723   -5.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8098  -13.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893  -13.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2947  -13.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7305  -14.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1152  -13.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4507  -13.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2712  -13.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6068  -12.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4273  -12.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1219  -11.5888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574  -10.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2779  -10.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6135   -9.9952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4339   -9.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9189  -10.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7695   -9.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5900   -9.0690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0060   -9.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9255   -8.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7460   -8.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0816   -7.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5967   -6.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9020   -7.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 36  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 35  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012475

> <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(O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,15+,20+,21+,22?,26+/m1/s1

> <INCHI_KEY>
OTEACGAEDCIMBS-IDOHWZMPSA-N

> <FORMULA>
C27H44N7O20P3S

> <MOLECULAR_WEIGHT>
911.659

> <EXACT_MASS>
911.157467109

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
81.74085118229512

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-6-{[2-(3-{3-[({[({[(2S,3R,4S,5S)-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}-4-hydroxy-6-oxohexanoic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-6.398605361473962

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.897633643227247

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207522670408349

> <JCHEM_PKA_STRONGEST_BASIC>
3.801381753247355

> <JCHEM_POLAR_SURFACE_AREA>
421.15999999999997

> <JCHEM_REFRACTIVITY>
193.8188000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012475
     RDKit          3D
(3S)-3-Hydroxyadipyl-CoA
102104  0  0  0  0  0  0  0  0999 V2000
   -1.5052   -2.8753   -2.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -2.5825   -2.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473   -1.6701   -3.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -1.8441   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -0.6498   -0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    0.2118    0.6795 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9504    1.1896    0.5024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917   -0.8680    1.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    1.1225    1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    0.2229    1.9345 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1819   -1.1828    2.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622    0.9409    3.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    0.1296    1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114    1.3410    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0645    1.2225    0.2260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7928    2.4029    0.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1338    2.0394    0.1956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0321    3.1046    0.4882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8015    4.3511    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9649    5.0148    1.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9644    4.1808    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3428    4.3359    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9152    5.5610    0.9667 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0565    3.2777    0.1729 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4913    2.1127   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1604    1.9820   -0.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3689    3.0059    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1368    0.9775    1.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3052    0.2611    1.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9605    0.1326    0.7662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4208   -0.5787   -0.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2225   -2.2257   -0.2449 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.5551   -2.9688   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3712   -2.7300    1.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3220   -2.7032   -1.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -3.9020   -2.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -4.6848   -1.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -3.7716   -2.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061   -3.0692   -3.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -4.4251   -1.1943 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -4.3138   -1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   -2.8849   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278   -2.8051   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -3.8285   -1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188   -1.5364   -1.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3595   -1.3737   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0345   -2.1119    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8146   -1.9540    0.0288 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4277   -0.3677    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6483   -0.1816    0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5763    0.7535    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4601    1.9673    1.2313 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3311    1.5648    2.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6019    3.0828    1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5443    3.5398    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7255    4.6387    1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    5.1022    2.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7063    5.1742    0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -3.0060   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -3.7262   -2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094   -1.9931   -2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -1.0342   -3.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -0.9545   -2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -2.2617   -4.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -2.4198    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641   -1.6689   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -0.3935    2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    0.3585    3.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458    2.1340    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578    1.5103    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390    0.9949   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3239    1.5179   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101    4.7579    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6055    6.4387    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6480    5.6071    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1295    1.3113   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9222    1.4075    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1901   -0.6841    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5196   -0.4749    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9877   -3.3288    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9242   -2.8650   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -4.4719   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -4.3579   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598   -5.0137   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -4.7339   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -4.8956   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031   -2.4977   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -2.2104   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144   -0.6589   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6636   -1.9442   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6397   -0.3183   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7182   -3.1866    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6495   -1.6923    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9382    1.1209    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9808    0.5202    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0407    2.2659    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0637    0.6880    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3066    3.9402    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1142    2.7353    2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109    3.8121   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242    2.7153    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    6.1006    0.1860 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
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 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
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  2 36  1  0
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 55100  1  0
 55101  1  0
 58102  1  0
M  END

HEADER    PROTEIN                                 26-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-20         0                                  
HETATM    1  C   UNK     0      21.265 -22.735   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.671 -23.361   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.078 -23.988   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.298 -21.954   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      22.393 -20.708   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      23.019 -19.302   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      21.631 -18.675   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      24.426 -19.928   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      23.645 -17.895   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      22.740 -16.649   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      21.494 -17.554   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      23.986 -15.744   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      21.835 -15.403   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      20.303 -15.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.398 -14.318   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.858 -14.318   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.382 -12.853   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.628 -11.948   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.628 -10.408   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.874 -12.853   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.339 -12.377   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      22.483 -13.408   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      21.453 -14.552   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      23.513 -12.263   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      23.628 -14.438   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      15.918 -12.377   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      14.672 -13.283   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      13.426 -12.377   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      13.902 -10.913   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.132  -9.579   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      11.592  -9.579   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      13.902  -8.245   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      15.442  -8.245   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      16.212  -9.579   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      15.442 -10.913   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.045 -24.768   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      20.513 -24.929   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      22.950 -26.014   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.897 -27.847   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      24.482 -25.853   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      25.108 -24.446   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.640 -24.285   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.266 -22.878   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      28.798 -22.717   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      26.361 -21.632   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      26.987 -20.226   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.519 -20.065   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0      29.145 -18.658   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      30.677 -18.497   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      31.582 -19.743   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      31.303 -17.090   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      32.835 -16.929   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      33.611 -18.291   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      33.461 -15.522   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      34.993 -15.361   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      35.619 -13.954   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      34.714 -12.708   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      37.150 -13.793   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   36                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   15   18   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   17   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   26   29   34                                                  
CONECT   36    2   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

COMPND    HMDB0012475
HETATM    1  C1  UNL     1      -1.505  -2.875  -2.137  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.019  -2.582  -2.030  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.347  -1.670  -3.178  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.272  -1.844  -0.733  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.454  -0.650  -0.748  1.00  0.00           O  
HETATM    6  P1  UNL     1      -0.194   0.212   0.679  1.00  0.00           P  
HETATM    7  O2  UNL     1       0.950   1.190   0.502  1.00  0.00           O  
HETATM    8  O3  UNL     1       0.192  -0.868   1.916  1.00  0.00           O  
HETATM    9  O4  UNL     1      -1.552   1.123   1.095  1.00  0.00           O  
HETATM   10  P2  UNL     1      -2.700   0.223   1.935  1.00  0.00           P  
HETATM   11  O5  UNL     1      -2.182  -1.183   2.128  1.00  0.00           O  
HETATM   12  O6  UNL     1      -3.062   0.941   3.423  1.00  0.00           O  
HETATM   13  O7  UNL     1      -4.120   0.130   1.031  1.00  0.00           O  
HETATM   14  C5  UNL     1      -4.811   1.341   1.061  1.00  0.00           C  
HETATM   15  C6  UNL     1      -6.064   1.223   0.226  1.00  0.00           C  
HETATM   16  O8  UNL     1      -6.793   2.403   0.215  1.00  0.00           O  
HETATM   17  C7  UNL     1      -8.134   2.039   0.196  1.00  0.00           C  
HETATM   18  N1  UNL     1      -9.032   3.105   0.488  1.00  0.00           N  
HETATM   19  C8  UNL     1      -8.801   4.351   0.936  1.00  0.00           C  
HETATM   20  N2  UNL     1      -9.965   5.015   1.054  1.00  0.00           N  
HETATM   21  C9  UNL     1     -10.964   4.181   0.677  1.00  0.00           C  
HETATM   22  C10 UNL     1     -12.343   4.336   0.601  1.00  0.00           C  
HETATM   23  N3  UNL     1     -12.915   5.561   0.967  1.00  0.00           N  
HETATM   24  N4  UNL     1     -13.056   3.278   0.173  1.00  0.00           N  
HETATM   25  C11 UNL     1     -12.491   2.113  -0.173  1.00  0.00           C  
HETATM   26  N5  UNL     1     -11.160   1.982  -0.094  1.00  0.00           N  
HETATM   27  C12 UNL     1     -10.369   3.006   0.330  1.00  0.00           C  
HETATM   28  C13 UNL     1      -8.137   0.977   1.288  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.305   0.261   1.328  1.00  0.00           O  
HETATM   30  C14 UNL     1      -6.961   0.133   0.766  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.421  -0.579  -0.338  1.00  0.00           O  
HETATM   32  P3  UNL     1      -7.223  -2.226  -0.245  1.00  0.00           P  
HETATM   33  O11 UNL     1      -8.555  -2.969  -0.372  1.00  0.00           O  
HETATM   34  O12 UNL     1      -6.371  -2.730   1.108  1.00  0.00           O  
HETATM   35  O13 UNL     1      -6.322  -2.703  -1.620  1.00  0.00           O  
HETATM   36  C15 UNL     1       0.706  -3.902  -2.069  1.00  0.00           C  
HETATM   37  O14 UNL     1       0.307  -4.685  -1.011  1.00  0.00           O  
HETATM   38  C16 UNL     1       2.182  -3.772  -2.132  1.00  0.00           C  
HETATM   39  O15 UNL     1       2.706  -3.069  -3.036  1.00  0.00           O  
HETATM   40  N6  UNL     1       2.987  -4.425  -1.194  1.00  0.00           N  
HETATM   41  C17 UNL     1       4.427  -4.314  -1.241  1.00  0.00           C  
HETATM   42  C18 UNL     1       4.824  -2.885  -1.064  1.00  0.00           C  
HETATM   43  C19 UNL     1       6.328  -2.805  -1.134  1.00  0.00           C  
HETATM   44  O16 UNL     1       6.997  -3.829  -1.288  1.00  0.00           O  
HETATM   45  N7  UNL     1       6.919  -1.536  -1.022  1.00  0.00           N  
HETATM   46  C20 UNL     1       8.360  -1.374  -1.081  1.00  0.00           C  
HETATM   47  C21 UNL     1       9.035  -2.112   0.041  1.00  0.00           C  
HETATM   48  S1  UNL     1      10.815  -1.954   0.029  1.00  0.00           S  
HETATM   49  C22 UNL     1      11.428  -0.368   0.457  1.00  0.00           C  
HETATM   50  O17 UNL     1      12.648  -0.182   0.385  1.00  0.00           O  
HETATM   51  C23 UNL     1      10.576   0.754   0.896  1.00  0.00           C  
HETATM   52  C24 UNL     1      11.460   1.967   1.231  1.00  0.00           C  
HETATM   53  O18 UNL     1      12.331   1.565   2.254  1.00  0.00           O  
HETATM   54  C25 UNL     1      10.602   3.083   1.778  1.00  0.00           C  
HETATM   55  C26 UNL     1       9.544   3.540   0.810  1.00  0.00           C  
HETATM   56  C27 UNL     1       8.726   4.639   1.382  1.00  0.00           C  
HETATM   57  O19 UNL     1       8.917   5.102   2.530  1.00  0.00           O  
HETATM   58  O20 UNL     1       7.706   5.174   0.614  1.00  0.00           O  
HETATM   59  H1  UNL     1      -1.989  -3.006  -1.169  1.00  0.00           H  
HETATM   60  H2  UNL     1      -1.636  -3.726  -2.816  1.00  0.00           H  
HETATM   61  H3  UNL     1      -2.009  -1.993  -2.625  1.00  0.00           H  
HETATM   62  H4  UNL     1      -0.555  -1.034  -3.386  1.00  0.00           H  
HETATM   63  H5  UNL     1       1.156  -0.954  -2.915  1.00  0.00           H  
HETATM   64  H6  UNL     1       0.592  -2.262  -4.076  1.00  0.00           H  
HETATM   65  H7  UNL     1      -0.040  -2.420   0.150  1.00  0.00           H  
HETATM   66  H8  UNL     1       1.364  -1.669  -0.701  1.00  0.00           H  
HETATM   67  H9  UNL     1       0.238  -0.394   2.792  1.00  0.00           H  
HETATM   68  H10 UNL     1      -3.691   0.359   3.926  1.00  0.00           H  
HETATM   69  H11 UNL     1      -4.146   2.134   0.713  1.00  0.00           H  
HETATM   70  H12 UNL     1      -5.058   1.510   2.145  1.00  0.00           H  
HETATM   71  H13 UNL     1      -5.739   0.995  -0.814  1.00  0.00           H  
HETATM   72  H14 UNL     1      -8.324   1.518  -0.766  1.00  0.00           H  
HETATM   73  H15 UNL     1      -7.810   4.758   1.167  1.00  0.00           H  
HETATM   74  H16 UNL     1     -12.606   6.439   0.508  1.00  0.00           H  
HETATM   75  H17 UNL     1     -13.648   5.607   1.696  1.00  0.00           H  
HETATM   76  H18 UNL     1     -13.130   1.311  -0.508  1.00  0.00           H  
HETATM   77  H19 UNL     1      -7.922   1.408   2.279  1.00  0.00           H  
HETATM   78  H20 UNL     1      -9.190  -0.684   1.601  1.00  0.00           H  
HETATM   79  H21 UNL     1      -6.520  -0.475   1.551  1.00  0.00           H  
HETATM   80  H22 UNL     1      -6.988  -3.329   1.633  1.00  0.00           H  
HETATM   81  H23 UNL     1      -6.924  -2.865  -2.389  1.00  0.00           H  
HETATM   82  H24 UNL     1       0.369  -4.472  -2.996  1.00  0.00           H  
HETATM   83  H25 UNL     1       0.651  -4.358  -0.140  1.00  0.00           H  
HETATM   84  H26 UNL     1       2.560  -5.014  -0.429  1.00  0.00           H  
HETATM   85  H27 UNL     1       4.768  -4.734  -2.216  1.00  0.00           H  
HETATM   86  H28 UNL     1       4.893  -4.896  -0.392  1.00  0.00           H  
HETATM   87  H29 UNL     1       4.503  -2.498  -0.071  1.00  0.00           H  
HETATM   88  H30 UNL     1       4.463  -2.210  -1.859  1.00  0.00           H  
HETATM   89  H31 UNL     1       6.314  -0.659  -0.894  1.00  0.00           H  
HETATM   90  H32 UNL     1       8.664  -1.944  -2.019  1.00  0.00           H  
HETATM   91  H33 UNL     1       8.640  -0.318  -1.178  1.00  0.00           H  
HETATM   92  H34 UNL     1       8.718  -3.187   0.001  1.00  0.00           H  
HETATM   93  H35 UNL     1       8.649  -1.692   1.014  1.00  0.00           H  
HETATM   94  H36 UNL     1       9.938   1.121   0.048  1.00  0.00           H  
HETATM   95  H37 UNL     1       9.981   0.520   1.797  1.00  0.00           H  
HETATM   96  H38 UNL     1      12.041   2.266   0.355  1.00  0.00           H  
HETATM   97  H39 UNL     1      12.064   0.688   2.632  1.00  0.00           H  
HETATM   98  H40 UNL     1      11.307   3.940   1.975  1.00  0.00           H  
HETATM   99  H41 UNL     1      10.114   2.735   2.712  1.00  0.00           H  
HETATM  100  H42 UNL     1      10.011   3.812  -0.162  1.00  0.00           H  
HETATM  101  H43 UNL     1       8.824   2.715   0.597  1.00  0.00           H  
HETATM  102  H44 UNL     1       7.795   6.101   0.186  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    4   36
CONECT    3   62   63   64
CONECT    4    5   65   66
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   67
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   68
CONECT   13   14
CONECT   14   15   69   70
CONECT   15   16   30   71
CONECT   16   17
CONECT   17   18   28   72
CONECT   18   19   27
CONECT   19   20   20   73
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   74   75
CONECT   24   25   25
CONECT   25   26   76
CONECT   26   27   27
CONECT   28   29   30   77
CONECT   29   78
CONECT   30   31   79
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   80
CONECT   35   81
CONECT   36   37   38   82
CONECT   37   83
CONECT   38   39   39   40
CONECT   40   41   84
CONECT   41   42   85   86
CONECT   42   43   87   88
CONECT   43   44   44   45
CONECT   45   46   89
CONECT   46   47   90   91
CONECT   47   48   92   93
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   94   95
CONECT   52   53   54   96
CONECT   53   97
CONECT   54   55   98   99
CONECT   55   56  100  101
CONECT   56   57   57   58
CONECT   58  102
END

HMDB0012475
     RDKit          3D
(3S)-3-Hydroxyadipyl-CoA
102104  0  0  0  0  0  0  0  0999 V2000
   -1.5052   -2.8753   -2.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -2.5825   -2.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473   -1.6701   -3.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -1.8441   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -0.6498   -0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    0.2118    0.6795 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9504    1.1896    0.5024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917   -0.8680    1.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    1.1225    1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    0.2229    1.9345 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1819   -1.1828    2.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622    0.9409    3.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    0.1296    1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114    1.3410    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0645    1.2225    0.2260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7928    2.4029    0.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1338    2.0394    0.1956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0321    3.1046    0.4882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8015    4.3511    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9649    5.0148    1.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9644    4.1808    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3428    4.3359    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9152    5.5610    0.9667 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0565    3.2777    0.1729 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4913    2.1127   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1604    1.9820   -0.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3689    3.0059    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1368    0.9775    1.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3052    0.2611    1.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9605    0.1326    0.7662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4208   -0.5787   -0.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2225   -2.2257   -0.2449 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.5551   -2.9688   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3712   -2.7300    1.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3220   -2.7032   -1.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -3.9020   -2.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -4.6848   -1.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -3.7716   -2.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061   -3.0692   -3.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -4.4251   -1.1943 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -4.3138   -1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   -2.8849   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278   -2.8051   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -3.8285   -1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188   -1.5364   -1.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3595   -1.3737   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0345   -2.1119    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8146   -1.9540    0.0288 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4277   -0.3677    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6483   -0.1816    0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5763    0.7535    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4601    1.9673    1.2313 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3311    1.5648    2.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6019    3.0828    1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5443    3.5398    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7255    4.6387    1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    5.1022    2.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7063    5.1742    0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -3.0060   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -3.7262   -2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094   -1.9931   -2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -1.0342   -3.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -0.9545   -2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -2.2617   -4.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -2.4198    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641   -1.6689   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -0.3935    2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    0.3585    3.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458    2.1340    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578    1.5103    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390    0.9949   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3239    1.5179   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101    4.7579    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6055    6.4387    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6480    5.6071    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1295    1.3113   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9222    1.4075    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1901   -0.6841    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5196   -0.4749    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9877   -3.3288    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9242   -2.8650   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -4.4719   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -4.3579   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598   -5.0137   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -4.7339   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -4.8956   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031   -2.4977   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -2.2104   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144   -0.6589   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6636   -1.9442   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6397   -0.3183   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7182   -3.1866    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6495   -1.6923    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9382    1.1209    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9808    0.5202    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0407    2.2659    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0637    0.6880    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3066    3.9402    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1142    2.7353    2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109    3.8121   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242    2.7153    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    6.1006    0.1860 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
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  8 67  1  0
 12 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  6
 17 72  1  6
 19 73  1  0
 23 74  1  0
 23 75  1  0
 25 76  1  0
 28 77  1  1
 29 78  1  0
 30 79  1  1
 34 80  1  0
 35 81  1  0
 36 82  1  0
 37 83  1  0
 40 84  1  0
 41 85  1  0
 41 86  1  0
 42 87  1  0
 42 88  1  0
 45 89  1  0
 46 90  1  0
 46 91  1  0
 47 92  1  0
 47 93  1  0
 51 94  1  0
 51 95  1  0
 52 96  1  6
 53 97  1  0
 54 98  1  0
 54 99  1  0
 55100  1  0
 55101  1  0
 58102  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(3S)-3-Hydroxyadipyl-coenzyme A	HMDB
(4R)-6-({2-[(3-{[4-({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoate	Generator
(4R)-6-({2-[(3-{[4-({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-4-hydroxy-6-oxohexanoate	Generator
(4R)-6-({2-[(3-{[4-({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-4-hydroxy-6-oxohexanoic acid	Generator

Chemical Formula

C₂₇H₄₄N₇O₂₀P₃S

Average Molecular Weight

911.659

Monoisotopic Molecular Weight

911.157467109

IUPAC Name

(4R)-6-{[2-(3-{3-[({[({[(2S,3R,4S,5S)-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}-4-hydroxy-6-oxohexanoic acid

Traditional Name

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

CAS Registry Number

Not Available

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(O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCC(O)=O

InChI Identifier

InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,15+,20+,21+,22?,26+/m1/s1

InChI Key

OTEACGAEDCIMBS-IDOHWZMPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-hydroxyacyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0012475)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012475)

Source

Endogenous

Endogenous (HMDB: HMDB0012475)

Animal

Animal (HMDB: HMDB0012475)

Exogenous

Food

Food (HMDB: HMDB0012475)

Exogenous (HMDB: HMDB0012475)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0012475)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0012475)

Lipid metabolism pathway (HMDB: HMDB0012475)

Cellular process

Cell signaling (HMDB: HMDB0012475)

Biochemical process

Lipid transport (HMDB: HMDB0012475)

Role

Biological role

Energy source (HMDB: HMDB0012475)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012475)

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	3.64 g/L	ALOGPS
logP	-0.69	ALOGPS
logP	-6.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	3.8	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	421.16 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	193.82 m³·mol⁻¹	ChemAxon
Polarizability	81.74 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]+	253.935	30932474
DeepCCS	[M-H]-	252.039	30932474
DeepCCS	[M-2H]-	286.061	30932474
DeepCCS	[M+Na]+	260.079	30932474
AllCCS	[M+H]+	262.5	32859911
AllCCS	[M+H-H2O]+	263.2	32859911
AllCCS	[M+NH4]+	261.9	32859911
AllCCS	[M+Na]+	261.7	32859911
AllCCS	[M-H]-	266.2	32859911
AllCCS	[M+Na-2H]-	270.7	32859911
AllCCS	[M+HCOO]-	275.7	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.	3.39 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5584 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.43 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	598.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	923.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	186.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	88.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	80.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	364.3 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	404.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1029.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	664.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	227.2 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	729.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	225.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	310.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	655.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	454.0 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	701.4 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxyadipyl-CoA 10V, Positive-QTOF	splash10-000i-1931001150-4964f2ede246ab952770	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxyadipyl-CoA 20V, Positive-QTOF	splash10-000i-0932200000-bd2286eb9c5f48f9095b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxyadipyl-CoA 40V, Positive-QTOF	splash10-000i-1910100000-2e713792a0a0c6290ccb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxyadipyl-CoA 10V, Negative-QTOF	splash10-05qc-3911030332-ecf2e736b7be99495a8a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxyadipyl-CoA 20V, Negative-QTOF	splash10-001i-3910120010-92ab943226bd266df793	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxyadipyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-344074615cb4f3060c79	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxyadipyl-CoA 10V, Negative-QTOF	splash10-0006-0000000092-62bd34771f9b4c069977	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxyadipyl-CoA 20V, Negative-QTOF	splash10-0596-6300000591-ad5d3b24d4fbb4364c28	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxyadipyl-CoA 40V, Negative-QTOF	splash10-08i3-9301302660-50eed749dfad0fd128ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxyadipyl-CoA 10V, Positive-QTOF	splash10-03du-0600000069-c46b04a4e1f0c90761a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxyadipyl-CoA 20V, Positive-QTOF	splash10-000i-1900200040-3dae65e5297730c1a8a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S)-3-Hydroxyadipyl-CoA 40V, Positive-QTOF	splash10-0a4i-0113900000-cf9ec53ad30defe77a7a	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB029085

KNApSAcK ID

Not Available

Chemspider ID

35032537

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481427

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

3HADPCOA

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Trifunctional enzyme subunit beta, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: HADHB
Uniprot ID:: P55084
Molecular weight:: 51293.955

Enzyme Details

2. Peroxisomal bifunctional enzyme

General function:: Involved in oxidoreductase activity
Specific function:: Not Available
Gene Name:: EHHADH
Uniprot ID:: Q08426
Molecular weight:: 69153.26

Reactions

(3S)-3-Hydroxyadipyl-CoA + NAD → 3-Oxoadipyl-CoA + NADH + Hydrogen Ion	details
5-Carboxy-2-pentenoyl-CoA + Water → (3S)-3-Hydroxyadipyl-CoA	details

Enzyme Details

3. Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial

General function:: Involved in 3-hydroxyacyl-CoA dehydrogenase activity
Specific function:: Plays an essential role in the mitochondrial beta-oxidation of short chain fatty acids. Exerts it highest activity toward 3-hydroxybutyryl-CoA.
Gene Name:: HADH
Uniprot ID:: Q16836
Molecular weight:: 36035.11

Reactions

(3S)-3-Hydroxyadipyl-CoA + NAD → 3-Oxoadipyl-CoA + NADH + Hydrogen Ion	details

Enzyme Details

4. Enoyl-CoA hydratase, mitochondrial

General function:: Involved in catalytic activity
Specific function:: Straight-chain enoyl-CoA thioesters from C4 up to at least C16 are processed, although with decreasing catalytic rate.
Gene Name:: ECHS1
Uniprot ID:: P30084
Molecular weight:: 31387.085

Reactions

5-Carboxy-2-pentenoyl-CoA + Water → (3S)-3-Hydroxyadipyl-CoA	details

Enzyme Details

5. Trifunctional enzyme subunit alpha, mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Bifunctional subunit.
Gene Name:: HADHA
Uniprot ID:: P40939
Molecular weight:: 82998.97

Reactions

5-Carboxy-2-pentenoyl-CoA + Water → (3S)-3-Hydroxyadipyl-CoA	details

Showing metabocard for (3S)-3-Hydroxyadipyl-CoA (HMDB0012475)

MOL for HMDB0012475 ((3S)-3-Hydroxyadipyl-CoA)

3D MOL for HMDB0012475 ((3S)-3-Hydroxyadipyl-CoA)

3D SDF for HMDB0012475 ((3S)-3-Hydroxyadipyl-CoA)

3D-SDF for HMDB0012475 ((3S)-3-Hydroxyadipyl-CoA)

PDB for HMDB0012475 ((3S)-3-Hydroxyadipyl-CoA)

3D PDB for HMDB0012475 ((3S)-3-Hydroxyadipyl-CoA)

SMILES for HMDB0012475 ((3S)-3-Hydroxyadipyl-CoA)

INCHI for HMDB0012475 ((3S)-3-Hydroxyadipyl-CoA)

Structure for HMDB0012475 ((3S)-3-Hydroxyadipyl-CoA)

3D Structure for HMDB0012475 ((3S)-3-Hydroxyadipyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions