Showing metabocard for 3-oxoicosanoyl-CoA (MMDBc0033106)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:35:02 UTC
Update Date2024-04-30 20:00:17 UTC
Metabolite IDMMDBc0033106
Metabolite Identification
Common Name3-oxoicosanoyl-CoA
Description3-Oxoicosanoyl-CoA is a coenzyme A derivative of 3-oxoicosanoate. Fatty acids must be activated with CoA before any chemical modification can be applied. Also fatty acid metabolic intermediates will also exists as CoA derivatives until the CoA is enzymatically cleaved. The fatty acid group is linked to the terminal thoil moiety of CoA.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb701d2628>

Structure #1
  Mrv0541 02241222342D          

 70 72  0  0  0  0            999 V2000
    1.9758   -5.3126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3084   -4.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -6.0972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6409   -5.3126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8959   -6.0972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2058   -6.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699   -9.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0271   -9.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4844   -9.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1988   -9.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9133   -9.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -8.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1988   -8.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -7.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8849   -7.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705   -6.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7415   -6.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8685   -4.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -5.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -4.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705   -6.0535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8850   -5.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0271   -5.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   -5.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -5.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -4.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -6.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -4.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -6.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -5.6410    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -5.6410    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -6.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141   -7.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -7.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -7.5897    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -8.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604   -5.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -4.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -5.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -6.4347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165   -4.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -5.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881   -6.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -6.4346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169   -5.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -9.3536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981  -10.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -9.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -9.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692  -10.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -9.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -9.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -9.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742   -9.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -9.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -9.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176   -9.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8321   -9.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -9.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466  -10.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8321  -11.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176  -10.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032  -11.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887  -10.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610   -9.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -9.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755  -10.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610  -11.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 53 52  2  0  0  0  0
 53 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
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 61 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 62  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb701d2628>

HMDB0060190
     RDKit          3D
3-Oxoicosanoyl-CoA
142144  0  0  0  0  0  0  0  0999 V2000
   -5.9795   -1.7143    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4210   -1.8321    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2111   -2.8835    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3962   -3.1234    2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4399   -3.6056    3.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1866   -2.8686    3.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518   -3.5150    4.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248   -2.8021    4.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625   -1.3339    5.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.7441    5.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.7763    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    1.2921    5.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    2.8055    4.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    3.1914    4.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    4.6540    3.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    4.8529    2.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    3.8329    1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843    3.7971    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    4.6446    1.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    2.7643   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    1.4242    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354    1.2889   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    0.1955    1.0873 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -1.3519    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -2.5134    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -2.6414   -0.7814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -2.7654   -2.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -1.9850   -2.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176   -3.8598   -2.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -4.2652   -3.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989   -3.4441   -4.9359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -2.4038   -5.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223   -2.0736   -5.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -1.6440   -6.6583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5478   -0.9655   -7.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   -0.4948   -5.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504    0.1899   -6.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -0.9589   -4.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    0.5579   -5.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956    0.1077   -4.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    1.3563   -4.6235 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4791    2.5991   -4.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    1.6763   -6.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    0.8318   -3.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    1.8882   -3.5251 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8558    1.1815   -4.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    3.3227   -4.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    2.2497   -1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    2.6374   -1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099    2.9409   -0.2386 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2832    1.7647    0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319    1.1875    0.9230 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4632   -0.2461    0.8309 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2934   -0.9509    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614   -2.2630    0.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617   -2.4137    1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -3.5296    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   -4.8529    1.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -3.3468    2.5640 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -2.0827    2.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136   -0.9972    2.4105 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -1.1389    1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    1.7888    0.1550 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7162    1.8020    0.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    3.2245   -0.0432 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3797    3.9443    1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4346    5.2301    0.7754 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.6615    5.3602   -0.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9616    6.6537    1.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9426    4.7979    1.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4015   -2.6739    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6559   -1.1558    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521   -1.1488   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6708   -1.7704   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8534   -0.7892    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7885   -3.8938    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2385   -2.9007    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3007   -3.8819    2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9697   -2.2012    2.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1169   -4.6672    2.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9604   -3.7955    4.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3371   -1.8116    3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081   -3.0905    2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2954   -4.5542    4.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929   -3.4019    5.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -3.3133    5.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -2.9748    4.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00007fdb701d2628>

Structure #1
  Mrv0541 02241222342D          

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M  END
> <DATABASE_ID>
MMDBc0033106

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t30-,34-,35-,36+,40-/m1/s1

> <INCHI_KEY>
FYBVHNZJDVUVLJ-IBYUJNRCSA-N

> <FORMULA>
C41H72N7O18P3S

> <MOLECULAR_WEIGHT>
1076.033

> <EXACT_MASS>
1075.386738761

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
109.15146963261273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
0.615708917439684

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045156149257

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479623287816

> <JCHEM_PKA_STRONGEST_BASIC>
4.946041888096896

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
255.7451

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-keto-C20-coa

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007fdb701d2628>

HMDB0060190
     RDKit          3D
3-Oxoicosanoyl-CoA
142144  0  0  0  0  0  0  0  0999 V2000
   -5.9795   -1.7143    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4210   -1.8321    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2111   -2.8835    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3962   -3.1234    2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4399   -3.6056    3.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1866   -2.8686    3.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518   -3.5150    4.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248   -2.8021    4.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625   -1.3339    5.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.7441    5.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.7763    5.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    1.2921    5.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    2.8055    4.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    3.1914    4.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    4.6540    3.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    4.8529    2.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    3.8329    1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843    3.7971    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    4.6446    1.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    2.7643   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    1.4242    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354    1.2889   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    0.1955    1.0873 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -1.3519    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -2.5134    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -2.6414   -0.7814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -2.7654   -2.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -1.9850   -2.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176   -3.8598   -2.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -4.2652   -3.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989   -3.4441   -4.9359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -2.4038   -5.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223   -2.0736   -5.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -1.6440   -6.6583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5478   -0.9655   -7.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   -0.4948   -5.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504    0.1899   -6.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -0.9589   -4.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    0.5579   -5.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956    0.1077   -4.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    1.3563   -4.6235 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4791    2.5991   -4.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    1.6763   -6.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    0.8318   -3.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    1.8882   -3.5251 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8558    1.1815   -4.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    3.3227   -4.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    2.2497   -1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    2.6374   -1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099    2.9409   -0.2386 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2832    1.7647    0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319    1.1875    0.9230 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4632   -0.2461    0.8309 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2934   -0.9509    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614   -2.2630    0.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617   -2.4137    1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -3.5296    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   -4.8529    1.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -3.3468    2.5640 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -2.0827    2.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136   -0.9972    2.4105 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -1.1389    1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    1.7888    0.1550 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7162    1.8020    0.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    3.2245   -0.0432 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3797    3.9443    1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4346    5.2301    0.7754 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.6615    5.3602   -0.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9616    6.6537    1.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9426    4.7979    1.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4015   -2.6739    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6559   -1.1558    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521   -1.1488   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6708   -1.7704   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8534   -0.7892    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7885   -3.8938    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2385   -2.9007    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3007   -3.8819    2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9697   -2.2012    2.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1169   -4.6672    2.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9604   -3.7955    4.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3371   -1.8116    3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081   -3.0905    2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2954   -4.5542    4.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929   -3.4019    5.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -3.3133    5.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -2.9748    4.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143   -0.7900    4.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6559   -1.1957    6.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -1.1109    6.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -0.9441    4.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    1.0739    6.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984    1.1499    4.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684    1.0329    5.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    0.8055    4.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    3.2207    5.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211    3.1209    4.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548    2.5253    3.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004    3.0417    5.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    4.9226    3.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261    5.2692    4.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571    5.9045    2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119    4.8304    3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    2.8432    2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    4.0746    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    2.6260   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    3.0867   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -1.6391    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -1.2658    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -3.4406    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -2.8615    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.5994   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for #<Metabolite:0x00007fdb701d2628>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.688  -9.917   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.442  -9.012   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.212 -11.381   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.196  -9.917   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.672 -11.381   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.117 -12.627   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -8.904 -17.460   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.517 -18.230   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -10.238 -18.230   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -11.571 -17.460   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -12.905 -18.230   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -10.185 -15.150   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.571 -15.920   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0     -10.185 -13.610   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0     -12.852 -13.610   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -11.518 -12.840   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.851 -11.300   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.955  -9.196   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.185 -10.530   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.415  -9.196   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.518 -11.300   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -12.852 -10.530   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.517 -10.530   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.437 -10.530   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.357 -10.530   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.977  -8.990   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.977 -12.070   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.897  -8.990   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.897 -12.070   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      -5.977 -10.530   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      -2.897 -10.530   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      -0.268  -9.441   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.767 -12.627   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.773 -14.167   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.307 -14.167   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0       0.767 -14.167   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0       0.767 -15.707   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       5.153  -9.441   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       6.297 -10.471   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.779  -8.034   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.631  -9.701   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       6.297 -12.011   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       7.311  -8.195   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       8.965 -10.471   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.631 -12.781   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       8.965 -12.011   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      10.298  -9.701   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      -6.184 -17.460   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      -4.850 -19.770   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.850 -18.230   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.516 -17.460   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.183 -19.770   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.183 -18.230   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.849 -17.460   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.485 -18.230   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.819 -17.460   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.152 -18.230   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.486 -17.460   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.820 -18.230   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.153 -17.460   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.487 -18.230   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.487 -19.770   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.153 -20.540   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.820 -19.770   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.486 -20.540   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       3.152 -19.770   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.821 -17.460   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      11.154 -18.230   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      11.154 -19.770   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       9.821 -20.540   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   51                                                  
CONECT   51   50   53                                                       
CONECT   52   53                                                            
CONECT   53   51   52   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   67                                                       
CONECT   62   63   70                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65                                                            
CONECT   67   61   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   62                                                       
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END
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3D PDB for #<Metabolite:0x00007fdb701d2628>

COMPND    HMDB0060190
HETATM    1  C1  UNL     1      -5.979  -1.714   0.459  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.421  -1.832   0.315  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.211  -2.884   0.942  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.396  -3.123   2.346  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.440  -3.606   3.334  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.187  -2.869   3.571  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.452  -3.515   4.780  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.125  -2.802   4.962  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.262  -1.334   5.227  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.857  -0.744   5.210  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.960   0.776   5.313  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.566   1.292   5.050  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.564   2.805   4.894  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.224   3.191   4.383  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.148   4.654   3.958  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.242   4.853   2.898  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.158   3.833   1.805  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.084   3.797   1.038  1.00  0.00           C  
HETATM   19  O1  UNL     1       0.933   4.645   1.247  1.00  0.00           O  
HETATM   20  C19 UNL     1       0.386   2.764  -0.004  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.259   1.424   0.304  1.00  0.00           C  
HETATM   22  O2  UNL     1      -1.435   1.289  -0.001  1.00  0.00           O  
HETATM   23  S1  UNL     1       0.767   0.196   1.087  1.00  0.00           S  
HETATM   24  C21 UNL     1       0.032  -1.352   1.397  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.284  -2.513   0.514  1.00  0.00           C  
HETATM   26  N1  UNL     1       0.061  -2.641  -0.781  1.00  0.00           N  
HETATM   27  C23 UNL     1      -0.167  -2.765  -2.162  1.00  0.00           C  
HETATM   28  O3  UNL     1       0.343  -1.985  -2.985  1.00  0.00           O  
HETATM   29  C24 UNL     1      -1.018  -3.860  -2.618  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.318  -4.265  -3.959  1.00  0.00           C  
HETATM   31  N2  UNL     1      -1.899  -3.444  -4.936  1.00  0.00           N  
HETATM   32  C26 UNL     1      -1.418  -2.404  -5.743  1.00  0.00           C  
HETATM   33  O4  UNL     1      -0.222  -2.074  -5.731  1.00  0.00           O  
HETATM   34  C27 UNL     1      -2.341  -1.644  -6.658  1.00  0.00           C  
HETATM   35  O5  UNL     1      -1.548  -0.966  -7.614  1.00  0.00           O  
HETATM   36  C28 UNL     1      -2.997  -0.495  -5.872  1.00  0.00           C  
HETATM   37  C29 UNL     1      -3.950   0.190  -6.845  1.00  0.00           C  
HETATM   38  C30 UNL     1      -3.732  -0.959  -4.678  1.00  0.00           C  
HETATM   39  C31 UNL     1      -1.935   0.558  -5.568  1.00  0.00           C  
HETATM   40  O6  UNL     1      -0.896   0.108  -4.812  1.00  0.00           O  
HETATM   41  P1  UNL     1       0.240   1.356  -4.623  1.00  0.00           P  
HETATM   42  O7  UNL     1      -0.479   2.599  -4.182  1.00  0.00           O  
HETATM   43  O8  UNL     1       0.999   1.676  -6.116  1.00  0.00           O  
HETATM   44  O9  UNL     1       1.414   0.832  -3.533  1.00  0.00           O  
HETATM   45  P2  UNL     1       2.750   1.888  -3.525  1.00  0.00           P  
HETATM   46  O10 UNL     1       3.856   1.181  -4.272  1.00  0.00           O  
HETATM   47  O11 UNL     1       2.303   3.323  -4.322  1.00  0.00           O  
HETATM   48  O12 UNL     1       3.121   2.250  -1.962  1.00  0.00           O  
HETATM   49  C32 UNL     1       4.416   2.637  -1.740  1.00  0.00           C  
HETATM   50  C33 UNL     1       4.610   2.941  -0.239  1.00  0.00           C  
HETATM   51  O13 UNL     1       4.283   1.765   0.434  1.00  0.00           O  
HETATM   52  C34 UNL     1       5.432   1.188   0.923  1.00  0.00           C  
HETATM   53  N3  UNL     1       5.463  -0.246   0.831  1.00  0.00           N  
HETATM   54  C35 UNL     1       6.293  -0.951   0.047  1.00  0.00           C  
HETATM   55  N4  UNL     1       6.061  -2.263   0.220  1.00  0.00           N  
HETATM   56  C36 UNL     1       5.062  -2.414   1.131  1.00  0.00           C  
HETATM   57  C37 UNL     1       4.455  -3.530   1.659  1.00  0.00           C  
HETATM   58  N5  UNL     1       4.851  -4.853   1.260  1.00  0.00           N  
HETATM   59  N6  UNL     1       3.476  -3.347   2.564  1.00  0.00           N  
HETATM   60  C38 UNL     1       3.118  -2.083   2.927  1.00  0.00           C  
HETATM   61  N7  UNL     1       3.714  -0.997   2.410  1.00  0.00           N  
HETATM   62  C39 UNL     1       4.705  -1.139   1.497  1.00  0.00           C  
HETATM   63  C40 UNL     1       6.599   1.789   0.155  1.00  0.00           C  
HETATM   64  O14 UNL     1       7.716   1.802   0.941  1.00  0.00           O  
HETATM   65  C41 UNL     1       6.066   3.224  -0.043  1.00  0.00           C  
HETATM   66  O15 UNL     1       6.380   3.944   1.066  1.00  0.00           O  
HETATM   67  P3  UNL     1       7.435   5.230   0.775  1.00  0.00           P  
HETATM   68  O16 UNL     1       7.662   5.360  -0.711  1.00  0.00           O  
HETATM   69  O17 UNL     1       6.962   6.654   1.527  1.00  0.00           O  
HETATM   70  O18 UNL     1       8.943   4.798   1.418  1.00  0.00           O  
HETATM   71  H1  UNL     1      -5.402  -2.674   0.437  1.00  0.00           H  
HETATM   72  H2  UNL     1      -5.656  -1.156   1.381  1.00  0.00           H  
HETATM   73  H3  UNL     1      -5.552  -1.149  -0.436  1.00  0.00           H  
HETATM   74  H4  UNL     1      -7.671  -1.770  -0.816  1.00  0.00           H  
HETATM   75  H5  UNL     1      -7.853  -0.789   0.619  1.00  0.00           H  
HETATM   76  H6  UNL     1      -7.788  -3.894   0.495  1.00  0.00           H  
HETATM   77  H7  UNL     1      -9.239  -2.901   0.381  1.00  0.00           H  
HETATM   78  H8  UNL     1      -9.301  -3.882   2.420  1.00  0.00           H  
HETATM   79  H9  UNL     1      -8.970  -2.201   2.803  1.00  0.00           H  
HETATM   80  H10 UNL     1      -7.117  -4.667   2.976  1.00  0.00           H  
HETATM   81  H11 UNL     1      -7.960  -3.795   4.340  1.00  0.00           H  
HETATM   82  H12 UNL     1      -6.337  -1.812   3.715  1.00  0.00           H  
HETATM   83  H13 UNL     1      -5.508  -3.091   2.699  1.00  0.00           H  
HETATM   84  H14 UNL     1      -5.295  -4.554   4.521  1.00  0.00           H  
HETATM   85  H15 UNL     1      -6.093  -3.402   5.663  1.00  0.00           H  
HETATM   86  H16 UNL     1      -3.572  -3.313   5.762  1.00  0.00           H  
HETATM   87  H17 UNL     1      -3.521  -2.975   4.017  1.00  0.00           H  
HETATM   88  H18 UNL     1      -4.914  -0.790   4.518  1.00  0.00           H  
HETATM   89  H19 UNL     1      -4.656  -1.196   6.255  1.00  0.00           H  
HETATM   90  H20 UNL     1      -2.308  -1.111   6.076  1.00  0.00           H  
HETATM   91  H21 UNL     1      -2.308  -0.944   4.289  1.00  0.00           H  
HETATM   92  H22 UNL     1      -3.323   1.074   6.314  1.00  0.00           H  
HETATM   93  H23 UNL     1      -3.698   1.150   4.566  1.00  0.00           H  
HETATM   94  H24 UNL     1      -0.968   1.033   5.976  1.00  0.00           H  
HETATM   95  H25 UNL     1      -1.052   0.806   4.206  1.00  0.00           H  
HETATM   96  H26 UNL     1      -1.671   3.221   5.932  1.00  0.00           H  
HETATM   97  H27 UNL     1      -2.421   3.121   4.322  1.00  0.00           H  
HETATM   98  H28 UNL     1       0.055   2.525   3.553  1.00  0.00           H  
HETATM   99  H29 UNL     1       0.500   3.042   5.227  1.00  0.00           H  
HETATM  100  H30 UNL     1       0.828   4.923   3.574  1.00  0.00           H  
HETATM  101  H31 UNL     1      -0.426   5.269   4.818  1.00  0.00           H  
HETATM  102  H32 UNL     1      -1.057   5.904   2.523  1.00  0.00           H  
HETATM  103  H33 UNL     1      -2.212   4.830   3.399  1.00  0.00           H  
HETATM  104  H34 UNL     1      -1.447   2.843   2.220  1.00  0.00           H  
HETATM  105  H35 UNL     1      -2.001   4.075   1.083  1.00  0.00           H  
HETATM  106  H36 UNL     1       1.477   2.626  -0.014  1.00  0.00           H  
HETATM  107  H37 UNL     1       0.036   3.087  -0.983  1.00  0.00           H  
HETATM  108  H38 UNL     1       0.267  -1.639   2.492  1.00  0.00           H  
HETATM  109  H39 UNL     1      -1.123  -1.266   1.426  1.00  0.00           H  
HETATM  110  H40 UNL     1      -0.293  -3.441   1.042  1.00  0.00           H  
HETATM  111  H41 UNL     1       1.362  -2.861   0.809  1.00  0.00           H  
HETATM  112  H42 UNL     1       0.911  -1.599  -1.026  1.00  0.00           H  
HETATM  113  H43 UNL     1      -0.497  -4.785  -2.089  1.00  0.00           H  
HETATM  114  H44 UNL     1      -2.000  -3.859  -2.026  1.00  0.00           H  
HETATM  115  H45 UNL     1      -0.350  -4.696  -4.477  1.00  0.00           H  
HETATM  116  H46 UNL     1      -1.931  -5.248  -3.909  1.00  0.00           H  
HETATM  117  H47 UNL     1      -2.981  -3.635  -5.132  1.00  0.00           H  
HETATM  118  H48 UNL     1      -3.016  -2.304  -7.148  1.00  0.00           H  
HETATM  119  H49 UNL     1      -0.659  -0.769  -7.243  1.00  0.00           H  
HETATM  120  H50 UNL     1      -4.006   1.279  -6.658  1.00  0.00           H  
HETATM  121  H51 UNL     1      -3.601  -0.013  -7.870  1.00  0.00           H  
HETATM  122  H52 UNL     1      -4.937  -0.317  -6.717  1.00  0.00           H  
HETATM  123  H53 UNL     1      -4.348  -0.110  -4.275  1.00  0.00           H  
HETATM  124  H54 UNL     1      -4.458  -1.769  -4.929  1.00  0.00           H  
HETATM  125  H55 UNL     1      -3.078  -1.276  -3.850  1.00  0.00           H  
HETATM  126  H56 UNL     1      -1.617   0.956  -6.536  1.00  0.00           H  
HETATM  127  H57 UNL     1      -2.475   1.390  -5.031  1.00  0.00           H  
HETATM  128  H58 UNL     1       1.469   0.896  -6.471  1.00  0.00           H  
HETATM  129  H59 UNL     1       1.549   3.698  -3.759  1.00  0.00           H  
HETATM  130  H60 UNL     1       4.622   3.577  -2.315  1.00  0.00           H  
HETATM  131  H61 UNL     1       5.085   1.828  -2.074  1.00  0.00           H  
HETATM  132  H62 UNL     1       3.930   3.770  -0.014  1.00  0.00           H  
HETATM  133  H63 UNL     1       5.632   1.475   1.990  1.00  0.00           H  
HETATM  134  H64 UNL     1       7.065  -0.583  -0.627  1.00  0.00           H  
HETATM  135  H65 UNL     1       5.523  -5.045   0.500  1.00  0.00           H  
HETATM  136  H66 UNL     1       4.443  -5.686   1.761  1.00  0.00           H  
HETATM  137  H67 UNL     1       2.316  -2.010   3.661  1.00  0.00           H  
HETATM  138  H68 UNL     1       6.761   1.362  -0.837  1.00  0.00           H  
HETATM  139  H69 UNL     1       8.496   1.484   0.394  1.00  0.00           H  
HETATM  140  H70 UNL     1       6.576   3.589  -0.956  1.00  0.00           H  
HETATM  141  H71 UNL     1       5.992   6.815   1.542  1.00  0.00           H  
HETATM  142  H72 UNL     1       9.139   5.334   2.248  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3   74   75
CONECT    3    4   76   77
CONECT    4    5   78   79
CONECT    5    6   80   81
CONECT    6    7   82   83
CONECT    7    8   84   85
CONECT    8    9   86   87
CONECT    9   10   88   89
CONECT   10   11   90   91
CONECT   11   12   92   93
CONECT   12   13   94   95
CONECT   13   14   96   97
CONECT   14   15   98   99
CONECT   15   16  100  101
CONECT   16   17  102  103
CONECT   17   18  104  105
CONECT   18   19   19   20
CONECT   20   21  106  107
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25  108  109
CONECT   25   26  110  111
CONECT   26   27  112
CONECT   27   28   28   29
CONECT   29   30  113  114
CONECT   30   31  115  116
CONECT   31   32  117
CONECT   32   33   33   34
CONECT   34   35   36  118
CONECT   35  119
CONECT   36   37   38   39
CONECT   37  120  121  122
CONECT   38  123  124  125
CONECT   39   40  126  127
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   43  128
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  129
CONECT   48   49
CONECT   49   50  130  131
CONECT   50   51   65  132
CONECT   51   52
CONECT   52   53   63  133
CONECT   53   54   62
CONECT   54   55   55  134
CONECT   55   56
CONECT   56   57   57   62
CONECT   57   58   59
CONECT   58  135  136
CONECT   59   60   60
CONECT   60   61  137
CONECT   61   62   62
CONECT   63   64   65  138
CONECT   64  139
CONECT   65   66  140
CONECT   66   67
CONECT   67   68   68   69   70
CONECT   69  141
CONECT   70  142
END
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SMILES for #<Metabolite:0x00007fdb701d2628>

CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for #<Metabolite:0x00007fdb701d2628>

InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t30-,34-,35-,36+,40-/m1/s1
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Synonyms
ValueSource
3-Keto-C20-CoAChEBI
3-Ketoeicosanoyl-CoAChEBI
3-Ketoeicosanoyl-coenzyme AChEBI
3-Ketoicosanoyl-CoAChEBI
3-Ketoicosanoyl-coenzyme AChEBI
3-Oxoeicosanoyl-CoAChEBI
3-Oxoeicosanoyl-coenzyme AChEBI
3-Oxoicosanoyl-coenzyme AChEBI
Molecular FormulaC41H72N7O18P3S
Average Mass1076.033
Monoisotopic Mass1075.386738761
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxoicosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name3-keto-C20-coa
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t30-,34-,35-,36+,40-/m1/s1
InChI KeyFYBVHNZJDVUVLJ-IBYUJNRCSA-N