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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:27:05 UTC

Update Date

2021-09-24 09:27:05 UTC

HMDB ID

HMDB0304394

Secondary Accession Numbers

None

Metabolite Identification

Common Name

isobutanoyl-CoA

Description

4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carboximidato)ethyl]butanecarboximidate belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Based on a literature review very few articles have been published on 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carboximidato)ethyl]butanecarboximidate.

Structure

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


  Mrv1533005141513002D          

 53 55  0  0  0  0            999 V2000
   10.6342  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3487  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7776  -12.3025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4921  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2066  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9210  -11.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6355  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6355  -13.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3500  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0644  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7789  -11.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4934  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4934  -13.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2079  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2079  -11.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9223  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5098  -13.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3348  -11.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6368  -12.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3513  -12.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0657  -12.7150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.6532  -13.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7802  -13.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4947  -12.7150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.9072  -13.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2092  -12.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9236  -12.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6381  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7243  -11.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1112  -10.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2828  -10.1230    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.0897  -10.2945    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.4758   -9.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4543   -9.3160    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.5313  -11.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8669  -10.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9438  -12.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3918  -12.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7643  -12.1112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1768  -12.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9838  -12.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5358  -13.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3428  -13.0957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2809  -14.0518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4739  -14.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9218  -13.6103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0700  -11.8336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3163  -11.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0822  -12.0005    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.4782  -12.0005    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0632  -11.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3487  -13.1275    0.0000 C   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
  3  4  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 29 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  2  0  0  0  0
 40 49  1  0  0  0  0
 25 50  1  0  0  0  0
 22 51  1  0  0  0  0
  3 52  2  0  0  0  0
  2 53  1  0  0  0  0
M  CHG  4  33  -1  35  -1  50  -1  51  -1
M  END

HMDB0304394
     RDKit          3D
isobutanoyl-CoA
 91 93  0  0  0  0  0  0  0  0999 V2000
   12.0827   -0.0955    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8315    1.3297    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976    1.8583    1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1398    1.5302   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8321    2.5496   -0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6729    0.5422   -1.4962 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.9205   -1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3326   -0.6545   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5681    0.1098   -1.6687 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    0.4879   -1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647    0.1500   -0.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4819    1.2668   -2.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    1.5600   -2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    0.3590   -1.8099 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    0.4273   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    1.5694   -1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697   -0.8011   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717   -1.9065   -1.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -0.8880    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -2.1846    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -0.8707    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    0.2265    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    0.1696   -0.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756    1.3734   -0.2211 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0274    1.9649   -1.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    2.6273    0.7372 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.9687    0.7752    0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -0.1070   -0.6287 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0710   -1.4080   -0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    0.7043   -2.0952 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.3686   -0.4764   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -1.0965    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6691   -1.4138    1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4386   -0.2768    1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0148    0.0362    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3114    0.6378    0.7902 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2904    0.2542    1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3198    1.0957    1.4619 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0473    1.9918    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7604    3.0393   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0704    3.3540    0.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1472    3.7533   -0.9884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9045    3.4779   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2101    2.4710   -0.8906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7570    1.6952    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0553   -1.2206   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3504   -1.5553   -0.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4733   -2.2544    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4547   -2.9935    1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2635   -4.6146    0.9437 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.8561   -4.8208    0.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4552   -5.6381    2.2777 O   0  0  0  0  0  1  0  0  0  0  0  0
   -9.4090   -4.9627   -0.2362 O   0  0  0  0  0  1  0  0  0  0  0  0
   12.7975   -0.5183    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1208   -0.6378    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5191   -0.1229    2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6036    1.9387    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9225    2.3102    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756    2.6761    2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9508    1.0340    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6180   -1.5342   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600   -1.6208   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473   -1.6737   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -0.1498    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0544    0.3842   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253    0.7003   -3.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0207    2.2165   -2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086    2.2040   -2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    2.1831   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   -0.5435   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065   -0.8708   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -1.9823   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -3.0439    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   -2.1547   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -2.1945    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -1.6145    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -1.2614    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.1356    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    1.2370    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -0.0194    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022   -1.9448    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723   -0.3216    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6535   -1.9419    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3516    0.7504    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1882   -0.5826    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2549    3.7388    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8606    3.1950   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4143    4.0664   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4574   -1.1434   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6903   -2.2088    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8278   -2.9124    0.1205 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 35 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 50 53  1  0
 48 33  1  0
 45 36  1  0
 45 39  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
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 14 70  1  0
 17 71  1  0
 18 72  1  0
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 20 74  1  0
 20 75  1  0
 21 76  1  0
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 22 79  1  0
 22 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 35 84  1  0
 37 85  1  0
 41 86  1  0
 41 87  1  0
 43 88  1  0
 46 89  1  0
 47 90  1  0
 48 91  1  0
M  CHG  4  26  -1  30  -1  52  -1  53  -1
M  END


  Mrv1533005141513002D          

 53 55  0  0  0  0            999 V2000
   10.6342  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3487  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7776  -12.3025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4921  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2066  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9210  -11.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6355  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6355  -13.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3500  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0644  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7789  -11.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4934  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4934  -13.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2079  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2079  -11.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9223  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5098  -13.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3348  -11.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6368  -12.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3513  -12.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0657  -12.7150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.6532  -13.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7802  -13.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4947  -12.7150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.9072  -13.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2092  -12.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9236  -12.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6381  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7243  -11.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1112  -10.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2828  -10.1230    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.0897  -10.2945    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.4758   -9.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4543   -9.3160    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.5313  -11.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8669  -10.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9438  -12.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3918  -12.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7643  -12.1112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1768  -12.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9838  -12.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5358  -13.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3428  -13.0957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2809  -14.0518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4739  -14.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9218  -13.6103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0700  -11.8336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3163  -11.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0822  -12.0005    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.4782  -12.0005    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0632  -11.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3487  -13.1275    0.0000 C   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
  3  4  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 29 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  2  0  0  0  0
 40 49  1  0  0  0  0
 25 50  1  0  0  0  0
 22 51  1  0  0  0  0
  3 52  2  0  0  0  0
  2 53  1  0  0  0  0
M  CHG  4  33  -1  35  -1  50  -1  51  -1
M  END
> <DATABASE_ID>
HMDB0304394

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4

> <INCHI_KEY>
AEWHYWSPVRZHCT-UHFFFAOYSA-J

> <FORMULA>
C25H38N7O17P3S

> <MOLECULAR_WEIGHT>
833.59

> <EXACT_MASS>
833.127969279

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
74.2691084137233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-4.681233482145412

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9035532644795476

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207410939325603

> <JCHEM_PKA_STRONGEST_BASIC>
4.945899126735286

> <JCHEM_POLAR_SURFACE_AREA>
374.94999999999993

> <JCHEM_REFRACTIVITY>
176.92260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304394
     RDKit          3D
isobutanoyl-CoA
 91 93  0  0  0  0  0  0  0  0999 V2000
   12.0827   -0.0955    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8315    1.3297    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976    1.8583    1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1398    1.5302   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8321    2.5496   -0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6729    0.5422   -1.4962 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.9205   -1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3326   -0.6545   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5681    0.1098   -1.6687 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    0.4879   -1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647    0.1500   -0.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4819    1.2668   -2.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    1.5600   -2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    0.3590   -1.8099 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    0.4273   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    1.5694   -1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697   -0.8011   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717   -1.9065   -1.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -0.8880    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -2.1846    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -0.8707    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    0.2265    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    0.1696   -0.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756    1.3734   -0.2211 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0274    1.9649   -1.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    2.6273    0.7372 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.9687    0.7752    0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -0.1070   -0.6287 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0710   -1.4080   -0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    0.7043   -2.0952 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.3686   -0.4764   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -1.0965    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6691   -1.4138    1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4386   -0.2768    1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0148    0.0362    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3114    0.6378    0.7902 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2904    0.2542    1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3198    1.0957    1.4619 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0473    1.9918    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7604    3.0393   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0704    3.3540    0.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1472    3.7533   -0.9884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9045    3.4779   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2101    2.4710   -0.8906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7570    1.6952    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0553   -1.2206   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3504   -1.5553   -0.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4733   -2.2544    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4547   -2.9935    1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2635   -4.6146    0.9437 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.8561   -4.8208    0.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4552   -5.6381    2.2777 O   0  0  0  0  0  1  0  0  0  0  0  0
   -9.4090   -4.9627   -0.2362 O   0  0  0  0  0  1  0  0  0  0  0  0
   12.7975   -0.5183    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1208   -0.6378    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5191   -0.1229    2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6036    1.9387    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9225    2.3102    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756    2.6761    2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9508    1.0340    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6180   -1.5342   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600   -1.6208   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473   -1.6737   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -0.1498    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0544    0.3842   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253    0.7003   -3.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0207    2.2165   -2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086    2.2040   -2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    2.1831   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   -0.5435   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065   -0.8708   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -1.9823   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -3.0439    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   -2.1547   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -2.1945    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -1.6145    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -1.2614    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.1356    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    1.2370    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -0.0194    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022   -1.9448    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723   -0.3216    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6535   -1.9419    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3516    0.7504    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1882   -0.5826    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2549    3.7388    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8606    3.1950   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4143    4.0664   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4574   -1.1434   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6903   -2.2088    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8278   -2.9124    0.1205 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 35 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 50 53  1  0
 48 33  1  0
 45 36  1  0
 45 39  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 17 71  1  0
 18 72  1  0
 20 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 35 84  1  0
 37 85  1  0
 41 86  1  0
 41 87  1  0
 43 88  1  0
 46 89  1  0
 47 90  1  0
 48 91  1  0
M  CHG  4  26  -1  30  -1  52  -1  53  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      19.851 -22.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.184 -22.965   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.518 -22.195   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      23.852 -22.965   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      25.185 -22.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.519 -22.965   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      27.853 -22.195   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      29.186 -22.965   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      29.186 -24.505   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      30.520 -22.195   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.854 -22.965   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      33.187 -22.195   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      34.521 -22.965   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      34.521 -24.505   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      35.855 -22.195   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      35.855 -20.655   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      37.188 -22.965   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.418 -24.298   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.958 -21.631   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.522 -23.735   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      39.856 -22.965   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      41.189 -23.735   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      40.419 -25.068   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      42.523 -24.505   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      43.857 -23.735   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      44.627 -25.068   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      45.190 -22.965   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      46.524 -23.735   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      47.858 -22.965   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      48.019 -21.433   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      46.874 -20.403   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0      47.194 -18.896   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0      48.701 -19.216   0.000  0.00  0.00           O-1
HETATM   34  O   UNK     0      45.688 -18.576   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      47.515 -17.390   0.000  0.00  0.00           O-1
HETATM   36  C   UNK     0      49.525 -21.113   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      50.151 -19.706   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      50.295 -22.447   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      49.265 -23.591   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      51.827 -22.608   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      52.597 -23.941   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      54.103 -23.621   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      55.133 -24.765   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      56.640 -24.445   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      54.658 -26.230   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      53.151 -26.550   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      52.121 -25.406   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      54.264 -22.089   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      52.857 -21.463   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      43.087 -22.401   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0      41.959 -22.401   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0      22.518 -20.655   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      21.184 -24.505   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   51                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27   50                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   39                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   30   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38   29                                                       
CONECT   40   38   41   49                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   41                                                       
CONECT   48   42   49                                                       
CONECT   49   48   40                                                       
CONECT   50   25                                                            
CONECT   51   22                                                            
CONECT   52    3                                                            
CONECT   53    2                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

COMPND    HMDB0304394
HETATM    1  C1  UNL     1      12.083  -0.096   1.701  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.831   1.330   1.300  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.498   1.858   1.738  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.140   1.530  -0.126  1.00  0.00           C  
HETATM    5  O1  UNL     1      12.832   2.550  -0.403  1.00  0.00           O  
HETATM    6  S1  UNL     1      11.673   0.542  -1.496  1.00  0.00           S  
HETATM    7  C5  UNL     1      10.730  -0.921  -1.172  1.00  0.00           C  
HETATM    8  C6  UNL     1       9.333  -0.654  -0.701  1.00  0.00           C  
HETATM    9  N1  UNL     1       8.568   0.110  -1.669  1.00  0.00           N  
HETATM   10  C7  UNL     1       7.232   0.488  -1.465  1.00  0.00           C  
HETATM   11  O2  UNL     1       6.665   0.150  -0.391  1.00  0.00           O  
HETATM   12  C8  UNL     1       6.482   1.267  -2.471  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.079   1.560  -2.047  1.00  0.00           C  
HETATM   14  N2  UNL     1       4.307   0.359  -1.810  1.00  0.00           N  
HETATM   15  C10 UNL     1       2.941   0.427  -1.398  1.00  0.00           C  
HETATM   16  O3  UNL     1       2.445   1.569  -1.253  1.00  0.00           O  
HETATM   17  C11 UNL     1       2.170  -0.801  -1.161  1.00  0.00           C  
HETATM   18  O4  UNL     1       2.972  -1.907  -1.461  1.00  0.00           O  
HETATM   19  C12 UNL     1       1.579  -0.888   0.205  1.00  0.00           C  
HETATM   20  C13 UNL     1       0.798  -2.185   0.398  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.630  -0.871   1.298  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.605   0.227   0.491  1.00  0.00           C  
HETATM   23  O5  UNL     1      -0.427   0.170  -0.445  1.00  0.00           O  
HETATM   24  P1  UNL     1      -1.576   1.373  -0.221  1.00  0.00           P  
HETATM   25  O6  UNL     1      -2.027   1.965  -1.560  1.00  0.00           O  
HETATM   26  O7  UNL     1      -0.939   2.627   0.737  1.00  0.00           O1-
HETATM   27  O8  UNL     1      -2.969   0.775   0.533  1.00  0.00           O  
HETATM   28  P2  UNL     1      -3.822  -0.107  -0.629  1.00  0.00           P  
HETATM   29  O9  UNL     1      -3.071  -1.408  -0.848  1.00  0.00           O  
HETATM   30  O10 UNL     1      -3.896   0.704  -2.095  1.00  0.00           O1-
HETATM   31  O11 UNL     1      -5.369  -0.476  -0.040  1.00  0.00           O  
HETATM   32  C16 UNL     1      -5.284  -1.097   1.192  1.00  0.00           C  
HETATM   33  C17 UNL     1      -6.669  -1.414   1.694  1.00  0.00           C  
HETATM   34  O12 UNL     1      -7.439  -0.277   1.837  1.00  0.00           O  
HETATM   35  C18 UNL     1      -8.015   0.036   0.628  1.00  0.00           C  
HETATM   36  N3  UNL     1      -9.311   0.638   0.790  1.00  0.00           N  
HETATM   37  C19 UNL     1     -10.290   0.254   1.656  1.00  0.00           C  
HETATM   38  N4  UNL     1     -11.320   1.096   1.462  1.00  0.00           N  
HETATM   39  C20 UNL     1     -11.047   1.992   0.520  1.00  0.00           C  
HETATM   40  C21 UNL     1     -11.760   3.039  -0.026  1.00  0.00           C  
HETATM   41  N5  UNL     1     -13.070   3.354   0.397  1.00  0.00           N  
HETATM   42  N6  UNL     1     -11.147   3.753  -0.988  1.00  0.00           N  
HETATM   43  C22 UNL     1      -9.904   3.478  -1.411  1.00  0.00           C  
HETATM   44  N7  UNL     1      -9.210   2.471  -0.891  1.00  0.00           N  
HETATM   45  C23 UNL     1      -9.757   1.695   0.091  1.00  0.00           C  
HETATM   46  C24 UNL     1      -8.055  -1.221  -0.197  1.00  0.00           C  
HETATM   47  O13 UNL     1      -9.350  -1.555  -0.586  1.00  0.00           O  
HETATM   48  C25 UNL     1      -7.473  -2.254   0.742  1.00  0.00           C  
HETATM   49  O14 UNL     1      -8.455  -2.994   1.378  1.00  0.00           O  
HETATM   50  P3  UNL     1      -8.264  -4.615   0.944  1.00  0.00           P  
HETATM   51  O15 UNL     1      -6.856  -4.821   0.405  1.00  0.00           O  
HETATM   52  O16 UNL     1      -8.455  -5.638   2.278  1.00  0.00           O1-
HETATM   53  O17 UNL     1      -9.409  -4.963  -0.236  1.00  0.00           O1-
HETATM   54  H1  UNL     1      12.797  -0.518   0.974  1.00  0.00           H  
HETATM   55  H2  UNL     1      11.121  -0.638   1.694  1.00  0.00           H  
HETATM   56  H3  UNL     1      12.519  -0.123   2.740  1.00  0.00           H  
HETATM   57  H4  UNL     1      12.604   1.939   1.884  1.00  0.00           H  
HETATM   58  H5  UNL     1       9.922   2.310   0.904  1.00  0.00           H  
HETATM   59  H6  UNL     1      10.576   2.676   2.504  1.00  0.00           H  
HETATM   60  H7  UNL     1       9.951   1.034   2.238  1.00  0.00           H  
HETATM   61  H8  UNL     1      10.618  -1.534  -2.131  1.00  0.00           H  
HETATM   62  H9  UNL     1      11.260  -1.621  -0.454  1.00  0.00           H  
HETATM   63  H10 UNL     1       8.847  -1.674  -0.551  1.00  0.00           H  
HETATM   64  H11 UNL     1       9.266  -0.150   0.266  1.00  0.00           H  
HETATM   65  H12 UNL     1       9.054   0.384  -2.560  1.00  0.00           H  
HETATM   66  H13 UNL     1       6.525   0.700  -3.439  1.00  0.00           H  
HETATM   67  H14 UNL     1       7.021   2.217  -2.658  1.00  0.00           H  
HETATM   68  H15 UNL     1       4.609   2.204  -2.830  1.00  0.00           H  
HETATM   69  H16 UNL     1       5.128   2.183  -1.128  1.00  0.00           H  
HETATM   70  H17 UNL     1       4.791  -0.543  -1.954  1.00  0.00           H  
HETATM   71  H18 UNL     1       1.307  -0.871  -1.884  1.00  0.00           H  
HETATM   72  H19 UNL     1       3.781  -1.982  -0.930  1.00  0.00           H  
HETATM   73  H20 UNL     1       1.435  -3.044   0.146  1.00  0.00           H  
HETATM   74  H21 UNL     1      -0.154  -2.155  -0.195  1.00  0.00           H  
HETATM   75  H22 UNL     1       0.481  -2.195   1.465  1.00  0.00           H  
HETATM   76  H23 UNL     1       3.406  -1.614   1.037  1.00  0.00           H  
HETATM   77  H24 UNL     1       2.107  -1.261   2.213  1.00  0.00           H  
HETATM   78  H25 UNL     1       3.026   0.136   1.506  1.00  0.00           H  
HETATM   79  H26 UNL     1       1.032   1.237   0.483  1.00  0.00           H  
HETATM   80  H27 UNL     1       0.190  -0.019   1.523  1.00  0.00           H  
HETATM   81  H28 UNL     1      -4.602  -1.945   1.226  1.00  0.00           H  
HETATM   82  H29 UNL     1      -4.872  -0.322   1.902  1.00  0.00           H  
HETATM   83  H30 UNL     1      -6.654  -1.942   2.669  1.00  0.00           H  
HETATM   84  H31 UNL     1      -7.352   0.750   0.099  1.00  0.00           H  
HETATM   85  H32 UNL     1     -10.188  -0.583   2.345  1.00  0.00           H  
HETATM   86  H33 UNL     1     -13.255   3.739   1.337  1.00  0.00           H  
HETATM   87  H34 UNL     1     -13.861   3.195  -0.249  1.00  0.00           H  
HETATM   88  H35 UNL     1      -9.414   4.066  -2.197  1.00  0.00           H  
HETATM   89  H36 UNL     1      -7.457  -1.143  -1.118  1.00  0.00           H  
HETATM   90  H37 UNL     1      -9.690  -2.209   0.098  1.00  0.00           H  
HETATM   91  H38 UNL     1      -6.828  -2.912   0.120  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    4   57
CONECT    3   58   59   60
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   61   62
CONECT    8    9   63   64
CONECT    9   10   65
CONECT   10   11   11   12
CONECT   12   13   66   67
CONECT   13   14   68   69
CONECT   14   15   70
CONECT   15   16   16   17
CONECT   17   18   19   71
CONECT   18   72
CONECT   19   20   21   22
CONECT   20   73   74   75
CONECT   21   76   77   78
CONECT   22   23   79   80
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   31   32
CONECT   32   33   81   82
CONECT   33   34   48   83
CONECT   34   35
CONECT   35   36   46   84
CONECT   36   37   45
CONECT   37   38   38   85
CONECT   38   39
CONECT   39   40   40   45
CONECT   40   41   42
CONECT   41   86   87
CONECT   42   43   43
CONECT   43   44   88
CONECT   44   45   45
CONECT   46   47   48   89
CONECT   47   90
CONECT   48   49   91
CONECT   49   50
CONECT   50   51   51   52   53
END

HMDB0304394
     RDKit          3D
isobutanoyl-CoA
 91 93  0  0  0  0  0  0  0  0999 V2000
   12.0827   -0.0955    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8315    1.3297    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976    1.8583    1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1398    1.5302   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8321    2.5496   -0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6729    0.5422   -1.4962 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.9205   -1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3326   -0.6545   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5681    0.1098   -1.6687 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    0.4879   -1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647    0.1500   -0.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4819    1.2668   -2.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    1.5600   -2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    0.3590   -1.8099 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    0.4273   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    1.5694   -1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697   -0.8011   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717   -1.9065   -1.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -0.8880    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -2.1846    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -0.8707    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    0.2265    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    0.1696   -0.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756    1.3734   -0.2211 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0274    1.9649   -1.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    2.6273    0.7372 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.9687    0.7752    0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -0.1070   -0.6287 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0710   -1.4080   -0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    0.7043   -2.0952 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.3686   -0.4764   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -1.0965    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6691   -1.4138    1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4386   -0.2768    1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0148    0.0362    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3114    0.6378    0.7902 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2904    0.2542    1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3198    1.0957    1.4619 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0473    1.9918    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7604    3.0393   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0704    3.3540    0.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1472    3.7533   -0.9884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9045    3.4779   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2101    2.4710   -0.8906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7570    1.6952    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0553   -1.2206   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3504   -1.5553   -0.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4733   -2.2544    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4547   -2.9935    1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2635   -4.6146    0.9437 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.8561   -4.8208    0.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4552   -5.6381    2.2777 O   0  0  0  0  0  1  0  0  0  0  0  0
   -9.4090   -4.9627   -0.2362 O   0  0  0  0  0  1  0  0  0  0  0  0
   12.7975   -0.5183    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1208   -0.6378    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5191   -0.1229    2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6036    1.9387    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9225    2.3102    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756    2.6761    2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9508    1.0340    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6180   -1.5342   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600   -1.6208   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473   -1.6737   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -0.1498    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0544    0.3842   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253    0.7003   -3.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0207    2.2165   -2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086    2.2040   -2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    2.1831   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   -0.5435   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065   -0.8708   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -1.9823   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -3.0439    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   -2.1547   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -2.1945    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -1.6145    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -1.2614    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.1356    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    1.2370    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -0.0194    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022   -1.9448    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723   -0.3216    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6535   -1.9419    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3516    0.7504    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1882   -0.5826    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2549    3.7388    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8606    3.1950   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4143    4.0664   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4574   -1.1434   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6903   -2.2088    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8278   -2.9124    0.1205 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 35 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 50 53  1  0
 48 33  1  0
 45 36  1  0
 45 39  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 17 71  1  0
 18 72  1  0
 20 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 35 84  1  0
 37 85  1  0
 41 86  1  0
 41 87  1  0
 43 88  1  0
 46 89  1  0
 47 90  1  0
 48 91  1  0
M  CHG  4  26  -1  30  -1  52  -1  53  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carboximidato)ethyl]butanecarboximidic acid	Generator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2-methylpropanoyl)sulphanyl]ethyl}carboximidato)ethyl]butanecarboximidate	Generator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2-methylpropanoyl)sulphanyl]ethyl}carboximidato)ethyl]butanecarboximidic acid	Generator

Chemical Formula

C₂₅H₃₈N₇O₁₇P₃S

Average Molecular Weight

833.59

Monoisotopic Molecular Weight

833.127969279

IUPAC Name

3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

Traditional Name

3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4

InChI Key

AEWHYWSPVRZHCT-UHFFFAOYSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

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
Imidazopyrimidine
Purine
Aminopyrimidine
N-substituted imidazole
Alkyl phosphate
Organic phosphoric acid derivative
N-acyl-amine
Monosaccharide
Pyrimidine
Fatty amide
Phosphoric acid ester
Imidolactam
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Thiocarboxylic acid ester
Carbothioic s-ester
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Thiocarboxylic acid or derivatives
Sulfenyl compound
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Alcohol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Primary amine
Organic oxide
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a CoA derivative (ISOBUTYRYL-COA )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

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

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

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

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

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

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	0.12	ALOGPS
logP	-4.7	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	374.95 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	176.92 m³·mol⁻¹	ChemAxon
Polarizability	74.27 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
AllCCS	[M+H]+	253.529	32859911
AllCCS	[M+H-H2O]+	253.775	32859911
AllCCS	[M+Na]+	253.161	32859911
AllCCS	[M+NH4]+	253.25	32859911
AllCCS	[M-H]-	256.203	32859911
AllCCS	[M+Na-2H]-	259.772	32859911
AllCCS	[M+HCOO]-	263.764	32859911
DeepCCS	[M+H]+	224.365	30932474
DeepCCS	[M-H]-	222.122	30932474
DeepCCS	[M-2H]-	255.81	30932474
DeepCCS	[M+Na]+	230.138	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

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

FDB030943

KNApSAcK ID

Not Available

Chemspider ID

24784800

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56932189

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for isobutanoyl-CoA (HMDB0304394)

MOL for HMDB0304394 (isobutanoyl-CoA)

3D MOL for HMDB0304394 (isobutanoyl-CoA)

3D SDF for HMDB0304394 (isobutanoyl-CoA)

3D-SDF for HMDB0304394 (isobutanoyl-CoA)

PDB for HMDB0304394 (isobutanoyl-CoA)

3D PDB for HMDB0304394 (isobutanoyl-CoA)

SMILES for HMDB0304394 (isobutanoyl-CoA)

INCHI for HMDB0304394 (isobutanoyl-CoA)

Structure for HMDB0304394 (isobutanoyl-CoA)

3D Structure for HMDB0304394 (isobutanoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices