Showing metabocard for 3-oxohexacosanoyl-CoA (MMDBc0033188)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:38:19 UTC
Update Date2024-04-30 20:02:38 UTC
Metabolite IDMMDBc0033188
Metabolite Identification
Common Name3-oxohexacosanoyl-CoA
Description3-Oxohexacosanoyl-CoA is a coenzyme A derivative of 3-oxohexacosanoate. 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:0x00007fdb4bbf4478>

Structure #1
  Mrv1652309042000402D          

 76 78  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
    6.6900   -9.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044   -9.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044  -10.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900  -11.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742  -11.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598  -10.5911    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
 69 70  1  0  0  0  0
 70 62  1  0  0  0  0
 68 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 69  1  0  0  0  0
 66 75  1  0  0  0  0
 75 76  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb4bbf4478>

HMDB0060241
     RDKit          3D
3-Oxohexacosyl-CoA
160162  0  0  0  0  0  0  0  0999 V2000
   21.0949   -3.9751   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7688   -3.3743   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9531   -1.8951   -1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6901   -1.2163   -1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5859   -1.4881   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9617   -1.0105    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2493    0.4549    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0438    1.2565    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8909    1.0547    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6675    1.8515    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0482    1.5135   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5594    0.0813   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5187   -0.1877    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3022    0.6619    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2513    0.4620    1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6418   -0.8720    1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9533   -1.4193    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8406   -0.5231   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7869   -0.2780    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    0.6345    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    0.9100    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    1.7724    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837    1.2791   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    0.0575   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -0.2408   -1.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -0.7606    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -1.6973    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -1.6355    2.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -2.8940   -0.1154 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -3.6079    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -2.7504    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -1.3413    0.4036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -0.5422    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -1.0926    0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    0.9156    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744    1.5049    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206    1.1289    0.6366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2288    1.2902   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999    1.8222   -1.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6313    0.7632   -0.9067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6922    0.5880   -2.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6693    1.7924   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5385    2.9896   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3676    2.3401    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0455    1.2130   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0410    0.2048    0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5029   -0.5412    0.7885 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.2724   -2.0598    0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5446   -0.2792   -0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2588   -0.0136    2.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2032    1.3692    1.9264 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.3810    2.6276    2.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5025    1.4693    3.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7649    1.2738    0.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0872    1.6798    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5700    1.5475   -1.1962 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.4668    0.2662   -1.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6220   -0.4212   -1.3097 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.2725   -1.2984   -0.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7479   -1.3872    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1060   -2.3711    1.7333 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2116   -2.9155    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2975   -3.9454    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1942   -4.6213    2.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5228   -4.2476    0.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6117   -3.6121   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5078   -2.6104   -1.3067 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2988   -2.2661   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6902    0.5604   -1.0359 C   0  0  2  0  0  0  0  0  0  0  0  0
  -18.7194    0.3943   -1.9921 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0533    1.8997   -1.2198 C   0  0  2  0  0  0  0  0  0  0  0  0
  -17.2889    2.3453   -2.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6599    3.9965   -2.5347 P   0  0  0  0  0  5  0  0  0  0  0  0
  -17.2211    4.5380   -3.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8024    4.8081   -1.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3235    4.2341   -2.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9294   -3.4961   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1627   -3.8123    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0563   -5.0666   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0271   -3.6001   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5167   -3.7835   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2945   -1.4908   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7690   -1.6661   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8272   -0.1191   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3919   -1.5921   -2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6425   -0.9792   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3537   -2.5908   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8405   -1.5815    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1214   -1.3144    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1054    0.6818   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5318    0.7632    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7949    0.9886   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3778    2.3257    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6578   -0.0104    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1976    1.4211    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8701    2.9447    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9193    1.6905    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1907    2.1850   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7392    1.7144   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4346   -0.5730   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1168   -0.0874   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2539   -1.2824    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0254   -0.1258    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8894    0.6239   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6345    1.7335    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7298    0.6967    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5087    1.2877    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4252   -1.6256    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9704   -0.8501    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309   -2.4328    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6726   -1.5442   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2336    0.4270   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3905   -1.0684   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569   -1.2564    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1293    0.0479    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1365    1.5887   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723    0.1029   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618    0.0165    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958    1.5859    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304    2.0529    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672    2.7797    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    2.0862   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.0145   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -1.4417    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -0.0819    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865   -3.7811    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -4.5905   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134   -2.8598   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181   -3.0897    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -0.8605    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    1.1223    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155    1.4202   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    2.6303    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451    1.1913    2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3938    0.6339    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7884   -0.1903   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5224    1.4577   -2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5223    3.3807   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1796    3.7978   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9938    2.8246   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1635    3.1164    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5493    1.5532    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3739    2.7685    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2486    0.6888   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8329    1.9612   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0579   -0.3480   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0852    0.6694    2.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0571    2.7998    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7710    1.2887    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9951    2.2622   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8914   -1.0817   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5490   -0.7638    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6752   -5.5256    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6396   -4.2147    3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9436   -3.9261   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1165    0.4255   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3132   -0.0514   -2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2903    2.6534   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4622    5.0208   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6934    4.1702   -3.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 63 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 58 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
 73 76  1  0
 71 56  1  0
 68 59  1  0
 68 62  1  0
  1 77  1  0
  1 78  1  0
  1 79  1  0
  2 80  1  0
  2 81  1  0
  3 82  1  0
  3 83  1  0
  4 84  1  0
  4 85  1  0
  5 86  1  0
  5 87  1  0
  6 88  1  0
  6 89  1  0
  7 90  1  0
  7 91  1  0
  8 92  1  0
  8 93  1  0
  9 94  1  0
  9 95  1  0
 10 96  1  0
 10 97  1  0
 11 98  1  0
 11 99  1  0
 12100  1  0
 12101  1  0
 13102  1  0
 13103  1  0
 14104  1  0
 14105  1  0
 15106  1  0
 15107  1  0
 16108  1  0
 16109  1  0
 17110  1  0
 17111  1  0
 18112  1  0
 18113  1  0
 19114  1  0
 19115  1  0
 20116  1  0
 20117  1  0
 21118  1  0
 21119  1  0
 22120  1  0
 22121  1  0
 23122  1  0
 23123  1  0
 26124  1  0
 26125  1  0
 30126  1  0
 30127  1  0
 31128  1  0
 31129  1  0
 32130  1  0
 35131  1  0
 35132  1  0
 36133  1  0
 36134  1  0
 37135  1  0
 40136  1  1
 41137  1  0
 43138  1  0
 43139  1  0
 43140  1  0
 44141  1  0
 44142  1  0
 44143  1  0
 45144  1  0
 45145  1  0
 49146  1  0
 53147  1  0
 55148  1  0
 55149  1  0
 56150  1  6
 58151  1  6
 60152  1  0
 64153  1  0
 64154  1  0
 66155  1  0
 69156  1  1
 70157  1  0
 71158  1  1
 75159  1  0
 76160  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fdb4bbf4478>

Structure #1
  Mrv1652309042000402D          

 76 78  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
    6.6900   -9.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044   -9.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044  -10.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900  -11.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742  -11.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598  -10.5911    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
 69 70  1  0  0  0  0
 70 62  1  0  0  0  0
 68 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 69  1  0  0  0  0
 66 75  1  0  0  0  0
 75 76  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033188

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=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/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t36-,40-,41-,42+,46-/m1/s1

> <INCHI_KEY>
VOMUIFOBQMYJPJ-CPIGOPAHSA-N

> <FORMULA>
C47H84N7O18P3S

> <MOLECULAR_WEIGHT>
1160.192

> <EXACT_MASS>
1159.480639145

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_POLARIZABILITY>
122.30727317119593

> <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-oxohexacosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.376712667192068

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207324090053

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787811249569

> <JCHEM_PKA_STRONGEST_BASIC>
4.006052989892673

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
283.3511

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxocerotoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007fdb4bbf4478>

HMDB0060241
     RDKit          3D
3-Oxohexacosyl-CoA
160162  0  0  0  0  0  0  0  0999 V2000
   21.0949   -3.9751   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7688   -3.3743   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9531   -1.8951   -1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6901   -1.2163   -1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5859   -1.4881   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9617   -1.0105    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2493    0.4549    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0438    1.2565    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8909    1.0547    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6675    1.8515    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0482    1.5135   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5594    0.0813   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5187   -0.1877    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3022    0.6619    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2513    0.4620    1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6418   -0.8720    1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9533   -1.4193    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8406   -0.5231   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7869   -0.2780    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    0.6345    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    0.9100    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    1.7724    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837    1.2791   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    0.0575   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -0.2408   -1.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -0.7606    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -1.6973    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -1.6355    2.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -2.8940   -0.1154 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -3.6079    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -2.7504    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -1.3413    0.4036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -0.5422    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -1.0926    0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    0.9156    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744    1.5049    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206    1.1289    0.6366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2288    1.2902   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999    1.8222   -1.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6313    0.7632   -0.9067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6922    0.5880   -2.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6693    1.7924   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5385    2.9896   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3676    2.3401    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0455    1.2130   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0410    0.2048    0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5029   -0.5412    0.7885 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.2724   -2.0598    0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5446   -0.2792   -0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2588   -0.0136    2.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2032    1.3692    1.9264 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.3810    2.6276    2.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5025    1.4693    3.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7649    1.2738    0.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0872    1.6798    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5700    1.5475   -1.1962 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.4668    0.2662   -1.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6220   -0.4212   -1.3097 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.2725   -1.2984   -0.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7479   -1.3872    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1060   -2.3711    1.7333 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2116   -2.9155    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2975   -3.9454    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1942   -4.6213    2.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5228   -4.2476    0.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6117   -3.6121   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5078   -2.6104   -1.3067 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2988   -2.2661   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6902    0.5604   -1.0359 C   0  0  2  0  0  0  0  0  0  0  0  0
  -18.7194    0.3943   -1.9921 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0533    1.8997   -1.2198 C   0  0  2  0  0  0  0  0  0  0  0  0
  -17.2889    2.3453   -2.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6599    3.9965   -2.5347 P   0  0  0  0  0  5  0  0  0  0  0  0
  -17.2211    4.5380   -3.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8024    4.8081   -1.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3235    4.2341   -2.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9294   -3.4961   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1627   -3.8123    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0563   -5.0666   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0271   -3.6001   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5167   -3.7835   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2945   -1.4908   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7690   -1.6661   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8272   -0.1191   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3919   -1.5921   -2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6425   -0.9792   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3537   -2.5908   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8405   -1.5815    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1214   -1.3144    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1054    0.6818   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5318    0.7632    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7949    0.9886   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3778    2.3257    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6578   -0.0104    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1976    1.4211    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8701    2.9447    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9193    1.6905    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1907    2.1850   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7392    1.7144   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4346   -0.5730   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1168   -0.0874   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2539   -1.2824    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0254   -0.1258    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8894    0.6239   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6345    1.7335    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7298    0.6967    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5087    1.2877    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4252   -1.6256    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9704   -0.8501    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309   -2.4328    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6726   -1.5442   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2336    0.4270   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3905   -1.0684   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569   -1.2564    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1293    0.0479    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1365    1.5887   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723    0.1029   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618    0.0165    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958    1.5859    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304    2.0529    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672    2.7797    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    2.0862   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.0145   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -1.4417    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -0.0819    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865   -3.7811    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -4.5905   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134   -2.8598   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181   -3.0897    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -0.8605    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    1.1223    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155    1.4202   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    2.6303    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451    1.1913    2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3938    0.6339    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7884   -0.1903   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5224    1.4577   -2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5223    3.3807   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1796    3.7978   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9938    2.8246   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1635    3.1164    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5493    1.5532    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3739    2.7685    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2486    0.6888   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8329    1.9612   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0579   -0.3480   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0852    0.6694    2.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0571    2.7998    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7710    1.2887    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9951    2.2622   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8914   -1.0817   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5490   -0.7638    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6752   -5.5256    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6396   -4.2147    3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9436   -3.9261   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1165    0.4255   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3132   -0.0514   -2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2903    2.6534   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4622    5.0208   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6934    4.1702   -3.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 63 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 58 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
 73 76  1  0
 71 56  1  0
 68 59  1  0
 68 62  1  0
  1 77  1  0
  1 78  1  0
  1 79  1  0
  2 80  1  0
  2 81  1  0
  3 82  1  0
  3 83  1  0
  4 84  1  0
  4 85  1  0
  5 86  1  0
  5 87  1  0
  6 88  1  0
  6 89  1  0
  7 90  1  0
  7 91  1  0
  8 92  1  0
  8 93  1  0
  9 94  1  0
  9 95  1  0
 10 96  1  0
 10 97  1  0
 11 98  1  0
 11 99  1  0
 12100  1  0
 12101  1  0
 13102  1  0
 13103  1  0
 14104  1  0
 14105  1  0
 15106  1  0
 15107  1  0
 16108  1  0
 16109  1  0
 17110  1  0
 17111  1  0
 18112  1  0
 18113  1  0
 19114  1  0
 19115  1  0
 20116  1  0
 20117  1  0
 21118  1  0
 21119  1  0
 22120  1  0
 22121  1  0
 23122  1  0
 23123  1  0
 26124  1  0
 26125  1  0
 30126  1  0
 30127  1  0
 31128  1  0
 31129  1  0
 32130  1  0
 35131  1  0
 35132  1  0
 36133  1  0
 36134  1  0
 37135  1  0
 40136  1  1
 41137  1  0
 43138  1  0
 43139  1  0
 43140  1  0
 44141  1  0
 44142  1  0
 44143  1  0
 45144  1  0
 45145  1  0
 49146  1  0
 53147  1  0
 55148  1  0
 55149  1  0
 56150  1  6
 58151  1  6
 60152  1  0
 64153  1  0
 64154  1  0
 66155  1  0
 69156  1  1
 70157  1  0
 71158  1  1
 75159  1  0
 76160  1  0
M  END
Download

PDB for #<Metabolite:0x00007fdb4bbf4478>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         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
HETATM   71  C   UNK     0      12.488 -17.460   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      13.822 -18.230   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      13.822 -19.770   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      12.488 -20.540   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       1.819 -20.540   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.485 -19.770   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   75                                                       
CONECT   67   61   68                                                       
CONECT   68   67   71                                                       
CONECT   69   70   74                                                       
CONECT   70   69   62                                                       
CONECT   71   68   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   69                                                       
CONECT   75   66   76                                                       
CONECT   76   75                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END
Download

3D PDB for #<Metabolite:0x00007fdb4bbf4478>

COMPND    HMDB0060241
HETATM    1  C1  UNL     1      21.095  -3.975  -0.780  1.00  0.00           C  
HETATM    2  C2  UNL     1      19.769  -3.374  -1.247  1.00  0.00           C  
HETATM    3  C3  UNL     1      19.953  -1.895  -1.375  1.00  0.00           C  
HETATM    4  C4  UNL     1      18.690  -1.216  -1.836  1.00  0.00           C  
HETATM    5  C5  UNL     1      17.586  -1.488  -0.853  1.00  0.00           C  
HETATM    6  C6  UNL     1      17.962  -1.011   0.511  1.00  0.00           C  
HETATM    7  C7  UNL     1      18.249   0.455   0.571  1.00  0.00           C  
HETATM    8  C8  UNL     1      17.044   1.257   0.169  1.00  0.00           C  
HETATM    9  C9  UNL     1      15.891   1.055   1.109  1.00  0.00           C  
HETATM   10  C10 UNL     1      14.667   1.851   0.742  1.00  0.00           C  
HETATM   11  C11 UNL     1      14.048   1.514  -0.568  1.00  0.00           C  
HETATM   12  C12 UNL     1      13.559   0.081  -0.615  1.00  0.00           C  
HETATM   13  C13 UNL     1      12.519  -0.188   0.458  1.00  0.00           C  
HETATM   14  C14 UNL     1      11.302   0.662   0.332  1.00  0.00           C  
HETATM   15  C15 UNL     1      10.251   0.462   1.356  1.00  0.00           C  
HETATM   16  C16 UNL     1       9.642  -0.872   1.485  1.00  0.00           C  
HETATM   17  C17 UNL     1       8.953  -1.419   0.271  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.841  -0.523  -0.221  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.787  -0.278   0.789  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.723   0.634   0.199  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.644   0.910   1.232  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.576   1.772   0.684  1.00  0.00           C  
HETATM   23  C23 UNL     1       2.884   1.279  -0.507  1.00  0.00           C  
HETATM   24  C24 UNL     1       2.074   0.058  -0.343  1.00  0.00           C  
HETATM   25  O1  UNL     1       1.336  -0.241  -1.301  1.00  0.00           O  
HETATM   26  C25 UNL     1       2.120  -0.761   0.871  1.00  0.00           C  
HETATM   27  C26 UNL     1       1.005  -1.697   1.058  1.00  0.00           C  
HETATM   28  O2  UNL     1       0.432  -1.635   2.161  1.00  0.00           O  
HETATM   29  S1  UNL     1       0.412  -2.894  -0.115  1.00  0.00           S  
HETATM   30  C27 UNL     1      -1.151  -3.608   0.498  1.00  0.00           C  
HETATM   31  C28 UNL     1      -2.304  -2.750   0.192  1.00  0.00           C  
HETATM   32  N1  UNL     1      -2.216  -1.341   0.404  1.00  0.00           N  
HETATM   33  C29 UNL     1      -3.372  -0.542   0.336  1.00  0.00           C  
HETATM   34  O3  UNL     1      -4.505  -1.093   0.144  1.00  0.00           O  
HETATM   35  C30 UNL     1      -3.303   0.916   0.482  1.00  0.00           C  
HETATM   36  C31 UNL     1      -4.474   1.505   1.193  1.00  0.00           C  
HETATM   37  N2  UNL     1      -5.721   1.129   0.637  1.00  0.00           N  
HETATM   38  C32 UNL     1      -6.229   1.290  -0.675  1.00  0.00           C  
HETATM   39  O4  UNL     1      -5.600   1.822  -1.616  1.00  0.00           O  
HETATM   40  C33 UNL     1      -7.631   0.763  -0.907  1.00  0.00           C  
HETATM   41  O5  UNL     1      -7.692   0.588  -2.317  1.00  0.00           O  
HETATM   42  C34 UNL     1      -8.669   1.792  -0.515  1.00  0.00           C  
HETATM   43  C35 UNL     1      -8.539   2.990  -1.402  1.00  0.00           C  
HETATM   44  C36 UNL     1      -8.368   2.340   0.909  1.00  0.00           C  
HETATM   45  C37 UNL     1     -10.045   1.213  -0.437  1.00  0.00           C  
HETATM   46  O6  UNL     1     -10.041   0.205   0.535  1.00  0.00           O  
HETATM   47  P1  UNL     1     -11.503  -0.541   0.788  1.00  0.00           P  
HETATM   48  O7  UNL     1     -11.272  -2.060   0.869  1.00  0.00           O  
HETATM   49  O8  UNL     1     -12.545  -0.279  -0.512  1.00  0.00           O  
HETATM   50  O9  UNL     1     -12.259  -0.014   2.210  1.00  0.00           O  
HETATM   51  P2  UNL     1     -13.203   1.369   1.926  1.00  0.00           P  
HETATM   52  O10 UNL     1     -12.381   2.628   2.082  1.00  0.00           O  
HETATM   53  O11 UNL     1     -14.503   1.469   3.018  1.00  0.00           O  
HETATM   54  O12 UNL     1     -13.765   1.274   0.352  1.00  0.00           O  
HETATM   55  C38 UNL     1     -15.087   1.680   0.234  1.00  0.00           C  
HETATM   56  C39 UNL     1     -15.570   1.547  -1.196  1.00  0.00           C  
HETATM   57  O13 UNL     1     -15.467   0.266  -1.644  1.00  0.00           O  
HETATM   58  C40 UNL     1     -16.622  -0.421  -1.310  1.00  0.00           C  
HETATM   59  N3  UNL     1     -16.272  -1.298  -0.212  1.00  0.00           N  
HETATM   60  C41 UNL     1     -16.748  -1.387   1.036  1.00  0.00           C  
HETATM   61  N4  UNL     1     -16.106  -2.371   1.733  1.00  0.00           N  
HETATM   62  C42 UNL     1     -15.212  -2.915   0.920  1.00  0.00           C  
HETATM   63  C43 UNL     1     -14.297  -3.945   1.115  1.00  0.00           C  
HETATM   64  N5  UNL     1     -14.194  -4.621   2.346  1.00  0.00           N  
HETATM   65  N6  UNL     1     -13.523  -4.248   0.045  1.00  0.00           N  
HETATM   66  C44 UNL     1     -13.612  -3.612  -1.136  1.00  0.00           C  
HETATM   67  N7  UNL     1     -14.508  -2.610  -1.307  1.00  0.00           N  
HETATM   68  C45 UNL     1     -15.299  -2.266  -0.289  1.00  0.00           C  
HETATM   69  C46 UNL     1     -17.690   0.560  -1.036  1.00  0.00           C  
HETATM   70  O14 UNL     1     -18.719   0.394  -1.992  1.00  0.00           O  
HETATM   71  C47 UNL     1     -17.053   1.900  -1.220  1.00  0.00           C  
HETATM   72  O15 UNL     1     -17.289   2.345  -2.529  1.00  0.00           O  
HETATM   73  P3  UNL     1     -17.660   3.997  -2.535  1.00  0.00           P  
HETATM   74  O16 UNL     1     -17.221   4.538  -3.880  1.00  0.00           O  
HETATM   75  O17 UNL     1     -16.802   4.808  -1.327  1.00  0.00           O  
HETATM   76  O18 UNL     1     -19.324   4.234  -2.417  1.00  0.00           O  
HETATM   77  H1  UNL     1      21.929  -3.496  -1.306  1.00  0.00           H  
HETATM   78  H2  UNL     1      21.163  -3.812   0.325  1.00  0.00           H  
HETATM   79  H3  UNL     1      21.056  -5.067  -0.927  1.00  0.00           H  
HETATM   80  H4  UNL     1      19.027  -3.600  -0.469  1.00  0.00           H  
HETATM   81  H5  UNL     1      19.517  -3.784  -2.249  1.00  0.00           H  
HETATM   82  H6  UNL     1      20.295  -1.491  -0.407  1.00  0.00           H  
HETATM   83  H7  UNL     1      20.769  -1.666  -2.120  1.00  0.00           H  
HETATM   84  H8  UNL     1      18.827  -0.119  -1.914  1.00  0.00           H  
HETATM   85  H9  UNL     1      18.392  -1.592  -2.853  1.00  0.00           H  
HETATM   86  H10 UNL     1      16.643  -0.979  -1.188  1.00  0.00           H  
HETATM   87  H11 UNL     1      17.354  -2.591  -0.869  1.00  0.00           H  
HETATM   88  H12 UNL     1      18.841  -1.581   0.925  1.00  0.00           H  
HETATM   89  H13 UNL     1      17.121  -1.314   1.200  1.00  0.00           H  
HETATM   90  H14 UNL     1      19.105   0.682  -0.121  1.00  0.00           H  
HETATM   91  H15 UNL     1      18.532   0.763   1.622  1.00  0.00           H  
HETATM   92  H16 UNL     1      16.795   0.989  -0.878  1.00  0.00           H  
HETATM   93  H17 UNL     1      17.378   2.326   0.143  1.00  0.00           H  
HETATM   94  H18 UNL     1      15.658  -0.010   1.224  1.00  0.00           H  
HETATM   95  H19 UNL     1      16.198   1.421   2.131  1.00  0.00           H  
HETATM   96  H20 UNL     1      14.870   2.945   0.738  1.00  0.00           H  
HETATM   97  H21 UNL     1      13.919   1.691   1.556  1.00  0.00           H  
HETATM   98  H22 UNL     1      13.191   2.185  -0.739  1.00  0.00           H  
HETATM   99  H23 UNL     1      14.739   1.714  -1.434  1.00  0.00           H  
HETATM  100  H24 UNL     1      14.435  -0.573  -0.436  1.00  0.00           H  
HETATM  101  H25 UNL     1      13.117  -0.087  -1.630  1.00  0.00           H  
HETATM  102  H26 UNL     1      12.254  -1.282   0.314  1.00  0.00           H  
HETATM  103  H27 UNL     1      13.025  -0.126   1.419  1.00  0.00           H  
HETATM  104  H28 UNL     1      10.889   0.624  -0.719  1.00  0.00           H  
HETATM  105  H29 UNL     1      11.635   1.733   0.429  1.00  0.00           H  
HETATM  106  H30 UNL     1      10.730   0.697   2.363  1.00  0.00           H  
HETATM  107  H31 UNL     1       9.509   1.288   1.249  1.00  0.00           H  
HETATM  108  H32 UNL     1      10.425  -1.626   1.780  1.00  0.00           H  
HETATM  109  H33 UNL     1       8.970  -0.850   2.381  1.00  0.00           H  
HETATM  110  H34 UNL     1       8.531  -2.433   0.488  1.00  0.00           H  
HETATM  111  H35 UNL     1       9.673  -1.544  -0.554  1.00  0.00           H  
HETATM  112  H36 UNL     1       8.234   0.427  -0.625  1.00  0.00           H  
HETATM  113  H37 UNL     1       7.390  -1.068  -1.104  1.00  0.00           H  
HETATM  114  H38 UNL     1       6.257  -1.256   0.983  1.00  0.00           H  
HETATM  115  H39 UNL     1       7.129   0.048   1.770  1.00  0.00           H  
HETATM  116  H40 UNL     1       6.136   1.589  -0.184  1.00  0.00           H  
HETATM  117  H41 UNL     1       5.272   0.103  -0.657  1.00  0.00           H  
HETATM  118  H42 UNL     1       4.362   0.017   1.729  1.00  0.00           H  
HETATM  119  H43 UNL     1       5.196   1.586   2.037  1.00  0.00           H  
HETATM  120  H44 UNL     1       2.830   2.053   1.503  1.00  0.00           H  
HETATM  121  H45 UNL     1       4.067   2.780   0.454  1.00  0.00           H  
HETATM  122  H46 UNL     1       2.267   2.086  -1.020  1.00  0.00           H  
HETATM  123  H47 UNL     1       3.616   1.015  -1.354  1.00  0.00           H  
HETATM  124  H48 UNL     1       3.036  -1.442   0.846  1.00  0.00           H  
HETATM  125  H49 UNL     1       2.162  -0.082   1.741  1.00  0.00           H  
HETATM  126  H50 UNL     1      -1.086  -3.781   1.609  1.00  0.00           H  
HETATM  127  H51 UNL     1      -1.262  -4.590  -0.035  1.00  0.00           H  
HETATM  128  H52 UNL     1      -2.613  -2.860  -0.904  1.00  0.00           H  
HETATM  129  H53 UNL     1      -3.218  -3.090   0.765  1.00  0.00           H  
HETATM  130  H54 UNL     1      -1.318  -0.861   0.572  1.00  0.00           H  
HETATM  131  H55 UNL     1      -2.392   1.122   1.126  1.00  0.00           H  
HETATM  132  H56 UNL     1      -3.116   1.420  -0.505  1.00  0.00           H  
HETATM  133  H57 UNL     1      -4.352   2.630   1.217  1.00  0.00           H  
HETATM  134  H58 UNL     1      -4.445   1.191   2.282  1.00  0.00           H  
HETATM  135  H59 UNL     1      -6.394   0.634   1.315  1.00  0.00           H  
HETATM  136  H60 UNL     1      -7.788  -0.190  -0.434  1.00  0.00           H  
HETATM  137  H61 UNL     1      -7.522   1.458  -2.776  1.00  0.00           H  
HETATM  138  H62 UNL     1      -7.522   3.381  -1.431  1.00  0.00           H  
HETATM  139  H63 UNL     1      -9.180   3.798  -0.942  1.00  0.00           H  
HETATM  140  H64 UNL     1      -8.994   2.825  -2.408  1.00  0.00           H  
HETATM  141  H65 UNL     1      -9.163   3.116   1.068  1.00  0.00           H  
HETATM  142  H66 UNL     1      -8.549   1.553   1.643  1.00  0.00           H  
HETATM  143  H67 UNL     1      -7.374   2.769   0.975  1.00  0.00           H  
HETATM  144  H68 UNL     1     -10.249   0.689  -1.413  1.00  0.00           H  
HETATM  145  H69 UNL     1     -10.833   1.961  -0.301  1.00  0.00           H  
HETATM  146  H70 UNL     1     -12.058  -0.348  -1.392  1.00  0.00           H  
HETATM  147  H71 UNL     1     -15.085   0.669   2.968  1.00  0.00           H  
HETATM  148  H72 UNL     1     -15.057   2.800   0.419  1.00  0.00           H  
HETATM  149  H73 UNL     1     -15.771   1.289   0.985  1.00  0.00           H  
HETATM  150  H74 UNL     1     -14.995   2.262  -1.812  1.00  0.00           H  
HETATM  151  H75 UNL     1     -16.891  -1.082  -2.169  1.00  0.00           H  
HETATM  152  H76 UNL     1     -17.549  -0.764   1.453  1.00  0.00           H  
HETATM  153  H77 UNL     1     -14.675  -5.526   2.476  1.00  0.00           H  
HETATM  154  H78 UNL     1     -13.640  -4.215   3.121  1.00  0.00           H  
HETATM  155  H79 UNL     1     -12.944  -3.926  -1.956  1.00  0.00           H  
HETATM  156  H80 UNL     1     -18.117   0.426  -0.023  1.00  0.00           H  
HETATM  157  H81 UNL     1     -18.313  -0.051  -2.773  1.00  0.00           H  
HETATM  158  H82 UNL     1     -17.290   2.653  -0.453  1.00  0.00           H  
HETATM  159  H83 UNL     1     -17.462   5.021  -0.596  1.00  0.00           H  
HETATM  160  H84 UNL     1     -19.693   4.170  -3.348  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3   80   81
CONECT    3    4   82   83
CONECT    4    5   84   85
CONECT    5    6   86   87
CONECT    6    7   88   89
CONECT    7    8   90   91
CONECT    8    9   92   93
CONECT    9   10   94   95
CONECT   10   11   96   97
CONECT   11   12   98   99
CONECT   12   13  100  101
CONECT   13   14  102  103
CONECT   14   15  104  105
CONECT   15   16  106  107
CONECT   16   17  108  109
CONECT   17   18  110  111
CONECT   18   19  112  113
CONECT   19   20  114  115
CONECT   20   21  116  117
CONECT   21   22  118  119
CONECT   22   23  120  121
CONECT   23   24  122  123
CONECT   24   25   25   26
CONECT   26   27  124  125
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31  126  127
CONECT   31   32  128  129
CONECT   32   33  130
CONECT   33   34   34   35
CONECT   35   36  131  132
CONECT   36   37  133  134
CONECT   37   38  135
CONECT   38   39   39   40
CONECT   40   41   42  136
CONECT   41  137
CONECT   42   43   44   45
CONECT   43  138  139  140
CONECT   44  141  142  143
CONECT   45   46  144  145
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  146
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53  147
CONECT   54   55
CONECT   55   56  148  149
CONECT   56   57   71  150
CONECT   57   58
CONECT   58   59   69  151
CONECT   59   60   68
CONECT   60   61   61  152
CONECT   61   62
CONECT   62   63   63   68
CONECT   63   64   65
CONECT   64  153  154
CONECT   65   66   66
CONECT   66   67  155
CONECT   67   68   68
CONECT   69   70   71  156
CONECT   70  157
CONECT   71   72  158
CONECT   72   73
CONECT   73   74   74   75   76
CONECT   75  159
CONECT   76  160
END
Download

SMILES for #<Metabolite:0x00007fdb4bbf4478>

CCCCCCCCCCCCCCCCCCCCCCCC(=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
Download

INCHI for #<Metabolite:0x00007fdb4bbf4478>

InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t36-,40-,41-,42+,46-/m1/s1
Download
Synonyms
ValueSource
3-Ketocerotoyl-CoAChEBI
3-Ketohexacosanoyl-CoAChEBI
3-Ketohexacosanoyl-coenzyme AChEBI
3-Oxocerotoyl-CoAChEBI
3-Oxohexacosanoyl-coenzyme AChEBI
Molecular FormulaC47H84N7O18P3S
Average Mass1160.192
Monoisotopic Mass1159.480639145
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-oxohexacosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name3-oxocerotoyl-coa
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=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/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t36-,40-,41-,42+,46-/m1/s1
InChI KeyVOMUIFOBQMYJPJ-CPIGOPAHSA-N