MiMeDB: Showing metabocard for (2E)-Octenoyl-CoA (MMDBc0029749)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:40:02 UTC

Update Date

2024-04-30 19:41:42 UTC

Metabolite ID

MMDBc0029749

Metabolite Identification

Common Name

(2E)-Octenoyl-CoA

Description

(2E)-Octenoyl-CoA is the main metabolite produced in medium-chain acyl-CoA dehydrogenase (EC 1.3.99.3, MCAD) deficiency; however the product of the enzymatic reaction is not directly detected in several methods for screening of inborn errors of fatty acid oxidation. In order to aid the timely follow-up of screening results that suggest abnormalities in MCAD, rapid and simple confirmatory tests for the enzyme activity and/or gene mutation analysis should be available.

Structure

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


  Mrv0541 02231219502D          

 57 59  0  0  1  0            999 V2000
   30.2736  -11.9719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9964  -11.6406    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.5708  -12.6633    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.9921  -12.5165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.4796  -14.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4433  -12.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3858  -13.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9024  -13.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5495  -11.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3842  -11.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2390  -12.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6085  -12.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7453  -12.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0545  -13.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0870  -11.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0046  -13.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3290  -11.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6552  -13.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5032  -11.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3460  -11.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1116  -13.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4383  -15.1569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4383  -16.4847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9431  -14.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2286  -16.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9431  -17.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3412  -12.8964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1839  -12.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6968  -13.0377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2108  -13.7043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4810  -13.2941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6945  -14.3727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1493  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6576  -15.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9197  -15.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6576  -16.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1666  -12.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9431  -16.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9197  -13.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4135  -12.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5035  -11.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8297  -13.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2286  -15.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5880  -12.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0094  -12.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7625  -12.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4308  -12.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8522  -12.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5378  -11.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8695  -12.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6053  -12.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2909  -11.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1164  -11.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9592  -11.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4481  -12.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6950  -11.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0267  -12.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  1 57  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 16 39  1  0  0  0  0
 19 44  2  0  0  0  0
 20 47  2  0  0  0  0
 21 57  2  0  0  0  0
 32 22  1  1  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  1  0  0  0  0
 24 43  2  0  0  0  0
 25 38  2  0  0  0  0
 25 43  1  0  0  0  0
 26 38  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  1  0  0  0
 34 36  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0003949
     RDKit          3D
(2E)-Octenoyl-CoA
105107  0  0  0  0  0  0  0  0999 V2000
   14.2419    2.0268   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4909    1.0628    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3834   -0.0385    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4475   -0.8277   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7543   -2.1871   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4131   -2.3574   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262   -1.6031    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111   -2.0429    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602   -3.0037    0.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881   -0.7948    1.7470 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617    0.0155    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683   -0.8165    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.2256   -0.7445 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    1.0913   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    1.9811   -0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    1.3307   -1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    1.5371   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    0.5857    0.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -0.4285    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006   -0.5418    2.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -1.2878    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -1.1819   -1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -1.0594    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178    0.4343    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -1.9402    2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930   -1.2165   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -0.9843    0.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   -1.4306   -1.2326 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3004   -2.6961   -0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -1.7536   -2.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6324   -0.2891   -1.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    1.2961   -1.3891 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8966    2.0577   -2.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    1.6766   -1.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    1.9100   -0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7761    0.8363    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2095    1.1523    0.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8061   -0.1025    0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1454    0.1970    0.3831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9925   -0.9083    0.1376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6939   -2.1776    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7651   -2.9690   -0.2094 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8440   -2.1412   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1155   -2.3160   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8425   -3.5578   -0.6352 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0015   -1.2687   -0.5282 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5237   -0.0441   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2113    0.1128   -0.0539 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3365   -0.8464   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9481    0.7357    1.7594 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0809    1.3189    2.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8415    1.7590    1.4498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5815    2.9069    1.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5979    4.2230    0.7026 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.2883    4.1917    1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4425    4.2469   -1.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4248    5.6518    1.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8413    2.9958   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2404    2.2744   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6029    1.7138   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4877    0.5015    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5268    1.5300    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2894   -0.4386    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4771    0.7369    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2034   -0.2458   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5409   -1.1586   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2665   -2.5307    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2875   -2.9358   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9521   -3.3546   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9320   -0.6510    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6258    0.7137    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508    0.7989    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121   -1.1512    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388   -1.8420   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -0.8234   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.3630   -2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    2.1748   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    2.5543   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878    1.7080   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.9569    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -2.3712    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971   -0.3144   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    0.5945    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    1.1101    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.4743    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -1.5258    2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -2.1107    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -2.9566    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -2.1258   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -0.3743   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -2.7645   -2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    2.6270   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288   -0.1244   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081    0.7331    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260    1.7536   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3863    1.0544   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6616   -2.5780   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4632   -3.8939    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6288   -4.1192   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0919    0.8731   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5471   -0.0509    2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7196    0.5733    2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1849    2.0027    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6180    4.6633   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2547    5.6605    0.4929 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  5 67  1  0
  5 68  1  0
  6 69  1  0
  7 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  0
 21 81  1  0
 22 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 30 91  1  0
 34 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  6
 39 96  1  6
 41 97  1  0
 45 98  1  0
 45 99  1  0
 47100  1  0
 50101  1  1
 51102  1  0
 52103  1  1
 56104  1  0
 57105  1  0
M  END


  Mrv0541 02231219502D          

 57 59  0  0  1  0            999 V2000
   30.2736  -11.9719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9964  -11.6406    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.5708  -12.6633    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.9921  -12.5165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.4796  -14.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4433  -12.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3858  -13.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9024  -13.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5495  -11.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3842  -11.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2390  -12.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6085  -12.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7453  -12.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0545  -13.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0870  -11.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0046  -13.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3290  -11.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6552  -13.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5032  -11.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3460  -11.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1116  -13.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4383  -15.1569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4383  -16.4847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9431  -14.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2286  -16.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9431  -17.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3412  -12.8964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1839  -12.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6968  -13.0377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2108  -13.7043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4810  -13.2941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6945  -14.3727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1493  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6576  -15.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9197  -15.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6576  -16.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1666  -12.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9431  -16.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9197  -13.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4135  -12.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5035  -11.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8297  -13.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2286  -15.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5880  -12.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0094  -12.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7625  -12.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4308  -12.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8522  -12.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5378  -11.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8695  -12.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6053  -12.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2909  -11.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1164  -11.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9592  -11.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4481  -12.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6950  -11.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0267  -12.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  1 57  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 16 39  1  0  0  0  0
 19 44  2  0  0  0  0
 20 47  2  0  0  0  0
 21 57  2  0  0  0  0
 32 22  1  1  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  1  0  0  0  0
 24 43  2  0  0  0  0
 25 38  2  0  0  0  0
 25 43  1  0  0  0  0
 26 38  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  1  0  0  0
 34 36  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029749

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(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/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b9-8+/t18-,22-,23-,24?,28-/m1/s1

> <INCHI_KEY>
CPSDNAXXKWVYIY-DPSCIZRPSA-N

> <FORMULA>
C29H48N7O17P3S

> <MOLECULAR_WEIGHT>
891.714

> <EXACT_MASS>
891.204023371

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
81.25813279649333

> <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(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-oct-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-3.820674874966354

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.67877117985815

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
200.93320000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-oct-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003949
     RDKit          3D
(2E)-Octenoyl-CoA
105107  0  0  0  0  0  0  0  0999 V2000
   14.2419    2.0268   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4909    1.0628    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3834   -0.0385    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4475   -0.8277   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7543   -2.1871   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4131   -2.3574   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262   -1.6031    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111   -2.0429    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602   -3.0037    0.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881   -0.7948    1.7470 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617    0.0155    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683   -0.8165    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.2256   -0.7445 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    1.0913   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    1.9811   -0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    1.3307   -1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    1.5371   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    0.5857    0.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -0.4285    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006   -0.5418    2.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -1.2878    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -1.1819   -1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -1.0594    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178    0.4343    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -1.9402    2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930   -1.2165   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -0.9843    0.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   -1.4306   -1.2326 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3004   -2.6961   -0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -1.7536   -2.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6324   -0.2891   -1.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    1.2961   -1.3891 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8966    2.0577   -2.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    1.6766   -1.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    1.9100   -0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7761    0.8363    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2095    1.1523    0.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8061   -0.1025    0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1454    0.1970    0.3831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9925   -0.9083    0.1376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6939   -2.1776    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7651   -2.9690   -0.2094 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8440   -2.1412   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1155   -2.3160   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8425   -3.5578   -0.6352 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0015   -1.2687   -0.5282 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5237   -0.0441   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2113    0.1128   -0.0539 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3365   -0.8464   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9481    0.7357    1.7594 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0809    1.3189    2.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8415    1.7590    1.4498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5815    2.9069    1.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5979    4.2230    0.7026 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.2883    4.1917    1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4425    4.2469   -1.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4248    5.6518    1.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8413    2.9958   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2404    2.2744   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6029    1.7138   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4877    0.5015    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5268    1.5300    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2894   -0.4386    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4771    0.7369    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2034   -0.2458   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5409   -1.1586   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2665   -2.5307    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2875   -2.9358   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9521   -3.3546   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9320   -0.6510    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6258    0.7137    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508    0.7989    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121   -1.1512    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388   -1.8420   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -0.8234   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.3630   -2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    2.1748   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    2.5543   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878    1.7080   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.9569    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -2.3712    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971   -0.3144   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    0.5945    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    1.1101    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.4743    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -1.5258    2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -2.1107    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -2.9566    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -2.1258   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -0.3743   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -2.7645   -2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    2.6270   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288   -0.1244   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081    0.7331    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260    1.7536   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3863    1.0544   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6616   -2.5780   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4632   -3.8939    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6288   -4.1192   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0919    0.8731   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5471   -0.0509    2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7196    0.5733    2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1849    2.0027    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6180    4.6633   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2547    5.6605    0.4929 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  5 67  1  0
  5 68  1  0
  6 69  1  0
  7 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  0
 21 81  1  0
 22 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 30 91  1  0
 34 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  6
 39 96  1  6
 41 97  1  0
 45 98  1  0
 45 99  1  0
 47100  1  0
 50101  1  1
 51102  1  0
 52103  1  1
 56104  1  0
 57105  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      56.511 -22.348   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      31.727 -21.729   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      36.532 -23.638   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      39.185 -23.364   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      32.629 -26.356   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.694 -22.872   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      28.720 -25.579   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      35.284 -24.541   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      32.759 -20.586   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      30.584 -20.696   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      37.779 -22.735   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      32.869 -22.762   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      40.591 -23.993   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      37.435 -24.886   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      35.629 -22.391   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      44.809 -25.879   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      39.814 -21.958   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      38.556 -24.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      45.739 -21.913   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      51.046 -21.364   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      58.075 -24.508   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      30.685 -28.293   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      30.685 -30.771   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      27.894 -27.992   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      26.560 -30.302   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      27.894 -32.612   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      47.304 -24.073   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      52.610 -23.525   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      31.167 -24.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.260 -25.581   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.631 -24.816   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.163 -26.829   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.879 -23.913   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.228 -28.762   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.583 -29.532   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.228 -30.302   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      43.244 -23.719   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.894 -31.072   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      44.650 -24.347   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      41.839 -23.090   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      43.873 -22.313   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.615 -25.125   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.560 -28.762   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      45.898 -23.445   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      48.551 -23.170   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      49.957 -23.799   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      51.204 -22.896   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      53.857 -22.622   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      64.471 -21.525   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      63.223 -22.428   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      55.263 -23.251   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      65.876 -22.154   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      61.817 -21.799   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      67.124 -21.251   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      60.570 -22.702   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      59.164 -22.073   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      57.917 -22.976   0.000  0.00  0.00           C+0
CONECT    1   51   57                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   15                                             
CONECT    4   11   13   17   18                                             
CONECT    5   31   32                                                       
CONECT    6    2   29                                                       
CONECT    7   30                                                            
CONECT    8    3   33                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   40                                                       
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16   39                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   44                                                            
CONECT   20   47                                                            
CONECT   21   57                                                            
CONECT   22   32   34   35                                                  
CONECT   23   35   36                                                       
CONECT   24   34   43                                                       
CONECT   25   38   43                                                       
CONECT   26   38                                                            
CONECT   27   44   45                                                       
CONECT   28   47   48                                                       
CONECT   29    6   30   31                                                  
CONECT   30    7   29   32                                                  
CONECT   31    5   29   33                                                  
CONECT   32    5   22   30                                                  
CONECT   33    8   31                                                       
CONECT   34   22   24   36                                                  
CONECT   35   22   23                                                       
CONECT   36   23   34   38                                                  
CONECT   37   39   40   41   42                                             
CONECT   38   25   26   36                                                  
CONECT   39   16   37   44                                                  
CONECT   40   13   37                                                       
CONECT   41   37                                                            
CONECT   42   37                                                            
CONECT   43   24   25                                                       
CONECT   44   19   27   39                                                  
CONECT   45   27   46                                                       
CONECT   46   45   47                                                       
CONECT   47   20   28   46                                                  
CONECT   48   28   51                                                       
CONECT   49   50   52                                                       
CONECT   50   49   53                                                       
CONECT   51    1   48                                                       
CONECT   52   49   54                                                       
CONECT   53   50   55                                                       
CONECT   54   52                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57    1   21   56                                                  
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

COMPND    HMDB0003949
HETATM    1  C1  UNL     1      14.242   2.027  -0.505  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.491   1.063   0.594  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.383  -0.039   0.565  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.447  -0.828  -0.670  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.754  -2.187  -0.640  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.413  -2.357  -0.273  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.526  -1.603   0.371  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.211  -2.043   0.600  1.00  0.00           C  
HETATM    9  O1  UNL     1       8.660  -3.004   0.188  1.00  0.00           O  
HETATM   10  S1  UNL     1       8.388  -0.795   1.747  1.00  0.00           S  
HETATM   11  C9  UNL     1       7.162   0.015   0.776  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.068  -0.816   0.256  1.00  0.00           C  
HETATM   13  N1  UNL     1       5.342  -0.226  -0.744  1.00  0.00           N  
HETATM   14  C11 UNL     1       4.847   1.091  -0.779  1.00  0.00           C  
HETATM   15  O2  UNL     1       5.197   1.981  -0.004  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.762   1.331  -1.804  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.539   1.537  -0.818  1.00  0.00           C  
HETATM   18  N2  UNL     1       2.276   0.586   0.010  1.00  0.00           N  
HETATM   19  C14 UNL     1       2.132  -0.429   1.037  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.701  -0.542   2.000  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.957  -1.288   0.350  1.00  0.00           C  
HETATM   22  O4  UNL     1       1.036  -1.182  -1.028  1.00  0.00           O  
HETATM   23  C16 UNL     1      -0.318  -1.059   0.955  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.518   0.434   1.232  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.663  -1.940   2.010  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.293  -1.216  -0.292  1.00  0.00           C  
HETATM   27  O5  UNL     1      -2.583  -0.984   0.093  1.00  0.00           O  
HETATM   28  P1  UNL     1      -3.556  -1.431  -1.233  1.00  0.00           P  
HETATM   29  O6  UNL     1      -4.300  -2.696  -0.818  1.00  0.00           O  
HETATM   30  O7  UNL     1      -2.579  -1.754  -2.612  1.00  0.00           O  
HETATM   31  O8  UNL     1      -4.632  -0.289  -1.685  1.00  0.00           O  
HETATM   32  P2  UNL     1      -4.098   1.296  -1.389  1.00  0.00           P  
HETATM   33  O9  UNL     1      -4.897   2.058  -2.557  1.00  0.00           O  
HETATM   34  O10 UNL     1      -2.560   1.677  -1.553  1.00  0.00           O  
HETATM   35  O11 UNL     1      -4.955   1.910  -0.016  1.00  0.00           O  
HETATM   36  C20 UNL     1      -5.776   0.836   0.300  1.00  0.00           C  
HETATM   37  C21 UNL     1      -7.209   1.152   0.261  1.00  0.00           C  
HETATM   38  O12 UNL     1      -7.806  -0.103   0.058  1.00  0.00           O  
HETATM   39  C22 UNL     1      -9.145   0.197   0.383  1.00  0.00           C  
HETATM   40  N3  UNL     1      -9.992  -0.908   0.138  1.00  0.00           N  
HETATM   41  C23 UNL     1      -9.694  -2.178   0.003  1.00  0.00           C  
HETATM   42  N4  UNL     1     -10.765  -2.969  -0.209  1.00  0.00           N  
HETATM   43  C24 UNL     1     -11.844  -2.141  -0.236  1.00  0.00           C  
HETATM   44  C25 UNL     1     -13.115  -2.316  -0.465  1.00  0.00           C  
HETATM   45  N5  UNL     1     -13.843  -3.558  -0.635  1.00  0.00           N  
HETATM   46  N6  UNL     1     -14.002  -1.269  -0.528  1.00  0.00           N  
HETATM   47  C26 UNL     1     -13.524  -0.044  -0.313  1.00  0.00           C  
HETATM   48  N7  UNL     1     -12.211   0.113  -0.054  1.00  0.00           N  
HETATM   49  C27 UNL     1     -11.337  -0.846  -0.012  1.00  0.00           C  
HETATM   50  C28 UNL     1      -8.948   0.736   1.759  1.00  0.00           C  
HETATM   51  O13 UNL     1     -10.081   1.319   2.205  1.00  0.00           O  
HETATM   52  C29 UNL     1      -7.841   1.759   1.450  1.00  0.00           C  
HETATM   53  O14 UNL     1      -8.581   2.907   1.049  1.00  0.00           O  
HETATM   54  P3  UNL     1      -7.598   4.223   0.703  1.00  0.00           P  
HETATM   55  O15 UNL     1      -6.288   4.192   1.410  1.00  0.00           O  
HETATM   56  O16 UNL     1      -7.443   4.247  -1.010  1.00  0.00           O  
HETATM   57  O17 UNL     1      -8.425   5.652   1.085  1.00  0.00           O  
HETATM   58  H1  UNL     1      13.841   2.996  -0.084  1.00  0.00           H  
HETATM   59  H2  UNL     1      15.240   2.274  -0.966  1.00  0.00           H  
HETATM   60  H3  UNL     1      13.603   1.714  -1.327  1.00  0.00           H  
HETATM   61  H4  UNL     1      15.488   0.502   0.407  1.00  0.00           H  
HETATM   62  H5  UNL     1      14.527   1.530   1.545  1.00  0.00           H  
HETATM   63  H6  UNL     1      13.289  -0.439   1.517  1.00  0.00           H  
HETATM   64  H7  UNL     1      12.477   0.737   0.484  1.00  0.00           H  
HETATM   65  H8  UNL     1      13.203  -0.246  -1.605  1.00  0.00           H  
HETATM   66  H9  UNL     1      14.541  -1.159  -0.828  1.00  0.00           H  
HETATM   67  H10 UNL     1      13.267  -2.531   0.475  1.00  0.00           H  
HETATM   68  H11 UNL     1      13.288  -2.936  -1.235  1.00  0.00           H  
HETATM   69  H12 UNL     1      10.952  -3.355  -0.615  1.00  0.00           H  
HETATM   70  H13 UNL     1      10.932  -0.651   0.654  1.00  0.00           H  
HETATM   71  H14 UNL     1       6.626   0.714   1.625  1.00  0.00           H  
HETATM   72  H15 UNL     1       7.451   0.799   0.069  1.00  0.00           H  
HETATM   73  H16 UNL     1       5.312  -1.151   1.079  1.00  0.00           H  
HETATM   74  H17 UNL     1       6.439  -1.842  -0.048  1.00  0.00           H  
HETATM   75  H18 UNL     1       5.169  -0.823  -1.630  1.00  0.00           H  
HETATM   76  H19 UNL     1       3.608   0.363  -2.348  1.00  0.00           H  
HETATM   77  H20 UNL     1       3.859   2.175  -2.365  1.00  0.00           H  
HETATM   78  H21 UNL     1       2.749   2.554  -0.458  1.00  0.00           H  
HETATM   79  H22 UNL     1       1.688   1.708  -1.637  1.00  0.00           H  
HETATM   80  H23 UNL     1       3.493   0.957   0.811  1.00  0.00           H  
HETATM   81  H24 UNL     1       1.298  -2.371   0.554  1.00  0.00           H  
HETATM   82  H25 UNL     1       0.997  -0.314  -1.436  1.00  0.00           H  
HETATM   83  H26 UNL     1       0.341   0.595   1.990  1.00  0.00           H  
HETATM   84  H27 UNL     1      -0.546   1.110   0.411  1.00  0.00           H  
HETATM   85  H28 UNL     1      -1.405   0.474   1.879  1.00  0.00           H  
HETATM   86  H29 UNL     1      -1.298  -1.526   2.800  1.00  0.00           H  
HETATM   87  H30 UNL     1       0.346  -2.111   2.563  1.00  0.00           H  
HETATM   88  H31 UNL     1      -0.975  -2.957   1.641  1.00  0.00           H  
HETATM   89  H32 UNL     1      -1.138  -2.126  -0.804  1.00  0.00           H  
HETATM   90  H33 UNL     1      -0.935  -0.374  -1.021  1.00  0.00           H  
HETATM   91  H34 UNL     1      -2.479  -2.764  -2.716  1.00  0.00           H  
HETATM   92  H35 UNL     1      -2.439   2.627  -1.723  1.00  0.00           H  
HETATM   93  H36 UNL     1      -5.429  -0.124  -0.061  1.00  0.00           H  
HETATM   94  H37 UNL     1      -5.508   0.733   1.502  1.00  0.00           H  
HETATM   95  H38 UNL     1      -7.426   1.754  -0.680  1.00  0.00           H  
HETATM   96  H39 UNL     1      -9.386   1.054  -0.307  1.00  0.00           H  
HETATM   97  H40 UNL     1      -8.662  -2.578  -0.014  1.00  0.00           H  
HETATM   98  H41 UNL     1     -14.463  -3.894   0.083  1.00  0.00           H  
HETATM   99  H42 UNL     1     -13.629  -4.119  -1.491  1.00  0.00           H  
HETATM  100  H43 UNL     1     -14.092   0.873  -0.302  1.00  0.00           H  
HETATM  101  H44 UNL     1      -8.547  -0.051   2.447  1.00  0.00           H  
HETATM  102  H45 UNL     1     -10.720   0.573   2.451  1.00  0.00           H  
HETATM  103  H46 UNL     1      -7.185   2.003   2.248  1.00  0.00           H  
HETATM  104  H47 UNL     1      -6.618   4.663  -1.290  1.00  0.00           H  
HETATM  105  H48 UNL     1      -9.255   5.660   0.493  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7    7   69
CONECT    7    8   70
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75
CONECT   14   15   15   16
CONECT   16   17   76   77
CONECT   17   18   78   79
CONECT   18   19   80
CONECT   19   20   20   21
CONECT   21   22   23   81
CONECT   22   82
CONECT   23   24   25   26
CONECT   24   83   84   85
CONECT   25   86   87   88
CONECT   26   27   89   90
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   91
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   92
CONECT   35   36
CONECT   36   37   93   94
CONECT   37   38   52   95
CONECT   38   39
CONECT   39   40   50   96
CONECT   40   41   49
CONECT   41   42   42   97
CONECT   42   43
CONECT   43   44   44   49
CONECT   44   45   46
CONECT   45   98   99
CONECT   46   47   47
CONECT   47   48  100
CONECT   48   49   49
CONECT   50   51   52  101
CONECT   51  102
CONECT   52   53  103
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  104
CONECT   57  105
END

HMDB0003949
     RDKit          3D
(2E)-Octenoyl-CoA
105107  0  0  0  0  0  0  0  0999 V2000
   14.2419    2.0268   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4909    1.0628    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3834   -0.0385    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4475   -0.8277   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7543   -2.1871   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4131   -2.3574   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262   -1.6031    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111   -2.0429    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602   -3.0037    0.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881   -0.7948    1.7470 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617    0.0155    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683   -0.8165    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.2256   -0.7445 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    1.0913   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    1.9811   -0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    1.3307   -1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    1.5371   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    0.5857    0.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -0.4285    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006   -0.5418    2.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -1.2878    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -1.1819   -1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -1.0594    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178    0.4343    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -1.9402    2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930   -1.2165   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -0.9843    0.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   -1.4306   -1.2326 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3004   -2.6961   -0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -1.7536   -2.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6324   -0.2891   -1.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    1.2961   -1.3891 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8966    2.0577   -2.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    1.6766   -1.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    1.9100   -0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7761    0.8363    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2095    1.1523    0.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8061   -0.1025    0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1454    0.1970    0.3831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9925   -0.9083    0.1376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6939   -2.1776    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7651   -2.9690   -0.2094 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8440   -2.1412   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1155   -2.3160   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8425   -3.5578   -0.6352 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0015   -1.2687   -0.5282 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5237   -0.0441   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2113    0.1128   -0.0539 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3365   -0.8464   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9481    0.7357    1.7594 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0809    1.3189    2.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8415    1.7590    1.4498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5815    2.9069    1.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5979    4.2230    0.7026 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.2883    4.1917    1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4425    4.2469   -1.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4248    5.6518    1.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8413    2.9958   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2404    2.2744   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6029    1.7138   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4877    0.5015    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5268    1.5300    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2894   -0.4386    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4771    0.7369    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2034   -0.2458   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5409   -1.1586   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2665   -2.5307    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2875   -2.9358   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9521   -3.3546   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9320   -0.6510    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6258    0.7137    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508    0.7989    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121   -1.1512    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388   -1.8420   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -0.8234   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.3630   -2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    2.1748   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    2.5543   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878    1.7080   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.9569    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -2.3712    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971   -0.3144   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    0.5945    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    1.1101    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.4743    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -1.5258    2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -2.1107    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -2.9566    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -2.1258   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -0.3743   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -2.7645   -2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    2.6270   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288   -0.1244   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081    0.7331    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260    1.7536   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3863    1.0544   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6616   -2.5780   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4632   -3.8939    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6288   -4.1192   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0919    0.8731   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5471   -0.0509    2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7196    0.5733    2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1849    2.0027    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6180    4.6633   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2547    5.6605    0.4929 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  5 67  1  0
  5 68  1  0
  6 69  1  0
  7 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  0
 21 81  1  0
 22 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 30 91  1  0
 34 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  6
 39 96  1  6
 41 97  1  0
 45 98  1  0
 45 99  1  0
 47100  1  0
 50101  1  1
 51102  1  0
 52103  1  1
 56104  1  0
 57105  1  0
M  END

Synonyms

Value	Source
(e)-S-2-Octenoate	HMDB
(e)-S-2-Octenoate CoA	HMDB
(e)-S-2-Octenoate coenzyme A	HMDB
(e)-S-2-Octenoic acid	HMDB
2,3-trans-Octenoyl coenzyme A	HMDB
Oct-2-trans-enoyl-CoA	HMDB
Oct-2-trans-enoyl-coenzyme A	HMDB
Oct-trans-2-enoyl coenzyme A	HMDB
S-(2E)-2-Octenoate	HMDB
S-(2E)-2-Octenoate CoA	HMDB
S-(2E)-2-Octenoate coenzyme A	HMDB
S-(2E)-2-Octenoic acid	HMDB
trans-D2,3-Octenoyl-CoA	HMDB
trans-D2,3-Octenoyl-coenzyme A	HMDB
trans-Oct-2-enoyl-CoA	HMDB
trans-Oct-2-enoyl-coenzyme A	HMDB

Molecular Formula

C₂₉H₄₈N₇O₁₇P₃S

Average Mass

891.714

Monoisotopic Mass

891.204023371

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-oct-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-oct-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

10018-94-7

SMILES

CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(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/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b9-8+/t18-,22-,23-,24?,28-/m1/s1

InChI Key

CPSDNAXXKWVYIY-DPSCIZRPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Medium-chain 2-enoyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Fatty acyl CoAs (C05276 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.13 g/L	ALOGPS
logP	0.55	ALOGPS
logP	-3.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	200.93 m³·mol⁻¹	ChemAxon
Polarizability	81.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1912000120-6a4c400b3152685ddc42	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0933000000-6bfba9e629e0c41c1c83	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1911000000-7bd78cc2705414ac12aa	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00gl-3911030340-0a6b8d53ed19f026db3f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ai-3910010010-8cc155429b1ae945edc0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900000000-8852cd72aadbe50cd70b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000190-ffcd2eab73ff60157945	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1910101580-d4dfe3fd333b1bef04a9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0029000000-94de84f8ae35a8bb2b05	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000000090-15ef43bffda7c547e777	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-009f-5300303790-609e6396a205775b94b1	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-4103402920-b4cc1e40b5e853471683	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191707	3-ketoacyl-CoA thiolase, mitochondrial	Enzyme	P42765	Homo sapiens
MMDBp0191719	3-ketoacyl-CoA thiolase, peroxisomal	Enzyme	P09110	Homo sapiens
MMDBp0191722	Trifunctional enzyme subunit beta, mitochondrial	Enzyme	P55084	Homo sapiens
MMDBp0191725	Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial	Unknown	Q02252	Homo sapiens
MMDBp0191775	Long-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P28330	Homo sapiens
MMDBp0191776	Short-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P16219	Homo sapiens
MMDBp0191777	Medium-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P11310	Homo sapiens
MMDBp0191817	Peroxisomal acyl-coenzyme A oxidase 1	Unknown	Q15067	Homo sapiens
MMDBp0191835	Peroxisomal acyl-coenzyme A oxidase 2	Unknown	Q99424	Homo sapiens
MMDBp0191837	Isovaleryl-CoA dehydrogenase, mitochondrial	Unknown	P26440	Homo sapiens
MMDBp0191863	Peroxisomal acyl-coenzyme A oxidase 3	Unknown	O15254	Homo sapiens
MMDBp0191873	Glutaryl-CoA dehydrogenase, mitochondrial	Unknown	Q92947	Homo sapiens
MMDBp0191896	Hepatic triacylglycerol lipase	Enzyme	P11150	Homo sapiens
MMDBp0191913	Diacylglycerol O-acyltransferase 1	Enzyme	O75907	Homo sapiens
MMDBp0191969	2-oxoisovalerate dehydrogenase subunit beta, mitochondrial	Enzyme	P21953	Homo sapiens
MMDBp0191970	2-oxoisovalerate dehydrogenase subunit alpha, mitochondrial	Unknown	P12694	Homo sapiens
MMDBp0191983	Acyl-CoA desaturase	Unknown	O00767	Homo sapiens
MMDBp0192047	Peroxisomal bifunctional enzyme	Unknown	Q08426	Homo sapiens
MMDBp0192055	Enoyl-CoA hydratase, mitochondrial	Enzyme	P30084	Homo sapiens
MMDBp0192056	Trifunctional enzyme subunit alpha, mitochondrial	Unknown	P40939	Homo sapiens
MMDBp0192156	Sterol O-acyltransferase 2	Enzyme	O75908	Homo sapiens
MMDBp0192159	Sterol O-acyltransferase 1	Enzyme	P35610	Homo sapiens
MMDBp0192196	Bile acid-CoA:amino acid N-acyltransferase	Enzyme	Q14032	Homo sapiens
MMDBp0192214	Long-chain-fatty-acid--CoA ligase 4	Unknown	O60488	Homo sapiens
MMDBp0192221	Long-chain-fatty-acid--CoA ligase 1	Unknown	P33121	Homo sapiens
MMDBp0192264	Long-chain-fatty-acid--CoA ligase 6	Unknown	Q9UKU0	Homo sapiens
MMDBp0192285	Long-chain-fatty-acid--CoA ligase 5	Unknown	Q9ULC5	Homo sapiens
MMDBp0192288	Long-chain-fatty-acid--CoA ligase 3	Unknown	O95573	Homo sapiens
MMDBp0192458	Glycerol-3-phosphate acyltransferase 1, mitochondrial	Enzyme	Q9HCL2	Homo sapiens
MMDBp0192622	Trans-2-enoyl-CoA reductase, mitochondrial	Unknown	Q9BV79	Homo sapiens
MMDBp0192623	Peroxisomal trans-2-enoyl-CoA reductase	Enzyme	Q9BY49	Homo sapiens
MMDBp0192655	Cytosolic acyl coenzyme A thioester hydrolase	Enzyme	O00154	Homo sapiens
MMDBp0192656	Acyl-coenzyme A thioesterase 2, mitochondrial	Enzyme	P49753	Homo sapiens
MMDBp0192657	Acyl-coenzyme A thioesterase 4	Enzyme	Q8N9L9	Homo sapiens
MMDBp0192658	Acyl-coenzyme A thioesterase 8	Enzyme	O14734	Homo sapiens
MMDBp0193098	Dihydroxyacetone phosphate acyltransferase	Enzyme	O15228	Homo sapiens
MMDBp0193131	1-acyl-sn-glycerol-3-phosphate acyltransferase gamma	Enzyme	Q9NRZ7	Homo sapiens
MMDBp0193133	1-acyl-sn-glycerol-3-phosphate acyltransferase beta	Enzyme	O15120	Homo sapiens
MMDBp0193135	1-acyl-sn-glycerol-3-phosphate acyltransferase alpha	Enzyme	Q99943	Homo sapiens
MMDBp0193161	Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P45954	Homo sapiens
MMDBp0193343	Very long-chain acyl-CoA synthetase	Enzyme	O14975	Homo sapiens
MMDBp0193442	Peroxisome proliferator-activated receptor gamma	Enzyme	P37231	Homo sapiens
MMDBp0193452	Peroxisome proliferator-activated receptor alpha	Enzyme	Q07869	Homo sapiens
MMDBp0193506	Peroxisome proliferator-activated receptor delta	Enzyme	Q03181	Homo sapiens
MMDBp0193514	Acyl-CoA-binding protein	Enzyme	P07108	Homo sapiens
MMDBp0193645	Fatty acid-binding protein, heart	Enzyme	P05413	Homo sapiens
MMDBp0193760	1-acyl-sn-glycerol-3-phosphate acyltransferase epsilon	Enzyme	Q9NUQ2	Homo sapiens
MMDBp0193786	Bile acyl-CoA synthetase	Enzyme	Q9Y2P5	Homo sapiens
MMDBp0193802	Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial	Enzyme	P11182	Homo sapiens
MMDBp0193807	2-acylglycerol O-acyltransferase 2	Enzyme	Q3SYC2	Homo sapiens
MMDBp0193832	Long-chain fatty acid transport protein 3	Enzyme	Q5K4L6	Homo sapiens
MMDBp0193856	Long-chain fatty acid transport protein 1	Transporter	Q6PCB7	Homo sapiens
MMDBp0193877	Acyl-CoA dehydrogenase family member 10	Enzyme	Q6JQN1	Homo sapiens
MMDBp0193881	Acyl-CoA dehydrogenase family member 11	Enzyme	Q709F0	Homo sapiens
MMDBp0193899	Glycerol-3-phosphate acyltransferase 4	Enzyme	Q86UL3	Homo sapiens
MMDBp0193962	Acyl-coenzyme A synthetase ACSM1, mitochondrial	Unknown	Q08AH1	Homo sapiens
MMDBp0193979	Diacylglycerol O-acyltransferase 2	Enzyme	Q96PD7	Homo sapiens
MMDBp0193980	1-acyl-sn-glycerol-3-phosphate acyltransferase delta	Enzyme	Q9NRZ5	Homo sapiens
MMDBp0193981	2-acylglycerol O-acyltransferase 1	Enzyme	Q96PD6	Homo sapiens
MMDBp0193998	Isobutyryl-CoA dehydrogenase, mitochondrial	Unknown	Q9UKU7	Homo sapiens
MMDBp0193999	Acyl-CoA dehydrogenase family member 9, mitochondrial	Unknown	Q9H845	Homo sapiens
MMDBp0194042	Long-chain fatty acid transport protein 4	Enzyme	Q6P1M0	Homo sapiens
MMDBp0194068	Fatty acyl-CoA reductase 1	Enzyme	Q8WVX9	Homo sapiens
MMDBp0194069	Fatty acyl-CoA reductase 2	Enzyme	Q96K12	Homo sapiens
MMDBp0194074	Acyl-CoA wax alcohol acyltransferase 1	Enzyme	Q58HT5	Homo sapiens
MMDBp0194075	Acyl-CoA wax alcohol acyltransferase 2	Enzyme	Q6E213	Homo sapiens
MMDBp0194076	Diacylglycerol O-acyltransferase 2-like protein 6	Enzyme	Q6ZPD8	Homo sapiens
MMDBp0194077	Putative diacylglycerol O-acyltransferase 2-like protein 7	Enzyme	Q6IED9	Homo sapiens
MMDBp0194080	2-acylglycerol O-acyltransferase 3	Enzyme	Q86VF5	Homo sapiens
MMDBp0194083	Lysophospholipid acyltransferase 5	Enzyme	Q6P1A2	Homo sapiens
MMDBp0194085	Lysophosphatidylcholine acyltransferase 1	Unknown	Q8NF37	Homo sapiens
MMDBp0194104	Lysocardiolipin acyltransferase 1	Enzyme	Q6UWP7	Homo sapiens
MMDBp0191672	Lysophospholipid acyltransferase LPCAT4	Enzyme	Q643R3	Escherichia coli (strain K12)
MMDBp0194108	Glycerol-3-phosphate acyltransferase 3	Enzyme	Q53EU6	Homo sapiens
MMDBp0194143	Glycine N-acyltransferase	Enzyme	Q6IB77	Homo sapiens
MMDBp0194144	Glycine N-acyltransferase-like protein 1	Enzyme	Q969I3	Homo sapiens
MMDBp0194145	Glycine N-acyltransferase-like protein 2	Enzyme	Q8WU03	Homo sapiens
MMDBp0194159	Enoyl-CoA delta isomerase 2, mitochondrial	Enzyme	O75521	Homo sapiens
MMDBp0194177	Acyl-CoA synthetase family member 4	Enzyme	Q4L235	Homo sapiens
MMDBp0195030	Very long-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P49748	Homo sapiens
MMDBp0195031	Acyl-coenzyme A oxidase-like protein	Unknown	Q9NUZ1	Homo sapiens
MMDBp0195070	Acyl-coenzyme A synthetase ACSM6, mitochondrial	Unknown	Q6P461	Homo sapiens
MMDBp0195466	Acyl-coenzyme A synthetase ACSM2A, mitochondrial	Unknown	Q08AH3	Homo sapiens
MMDBp0195467	Acyl-coenzyme A synthetase ACSM2B, mitochondrial	Unknown	Q68CK6	Homo sapiens
MMDBp0195468	Acyl-coenzyme A synthetase ACSM3, mitochondrial	Unknown	Q53FZ2	Homo sapiens
MMDBp0195469	Acyl-coenzyme A synthetase ACSM5, mitochondrial	Unknown	Q6NUN0	Homo sapiens
MMDBp0195550	Peroxisomal coenzyme A diphosphatase NUDT7	Unknown	P0C024	Homo sapiens
MMDBp0195868	Acyl-coenzyme A synthetase ACSM4, mitochondrial	Unknown	P0C7M7	Homo sapiens
MMDBp0196217	Glycerol-3-phosphate acyltransferase 2, mitochondrial	Enzyme	Q6NUI2	Homo sapiens
MMDBp0196510	Peroxisomal D3,D2-enoyl-CoA isomerase isoform 1 variant	Unknown	Q53GC8	Homo sapiens
MMDBp0196511	Peroxisomal D3,D2-enoyl-CoA isomerase isoform 1 variant	Enzyme	Q53HG3	Homo sapiens
MMDBp0196512	Nef-associated protein 1	Enzyme	Q9BU70	Homo sapiens
MMDBp0196513	Peroxisomal D3,D2-enoyl-CoA isomerase isoform 1 variant	Enzyme	Q59E94	Homo sapiens
MMDBp0196514	Acyl-coenzyme A thioesterase 9, mitochondrial	Enzyme	Q9Y305	Homo sapiens
MMDBp0196515	Acyl-CoA synthetase family member 3, mitochondrial	Enzyme	Q4G176	Homo sapiens
MMDBp0196516	Acyl-coenzyme A thioesterase 1	Enzyme	Q86TX2	Homo sapiens
MMDBp0196517	Cytosolic acyl coenzyme A thioester hydrolase-like	Enzyme	Q6ZUV0	Homo sapiens
MMDBp0196518	Acyl-CoA synthetase family member 2, mitochondrial	Enzyme	Q96CM8	Homo sapiens
MMDBp0196519	Acyl-coenzyme A thioesterase 11	Enzyme	Q8WXI4	Homo sapiens
MMDBp0196520	Long-chain-fatty-acid--CoA ligase ACSBG2	Enzyme	Q5FVE4	Homo sapiens
MMDBp0196521	Long-chain-fatty-acid--CoA ligase ACSBG1	Enzyme	Q96GR2	Homo sapiens
MMDBp0196532	Golgi resident protein GCP60	Unknown	Q9H3P7	Homo sapiens
MMDBp0196533	Acyl-CoA-binding domain-containing protein 4	Unknown	Q8NC06	Homo sapiens
MMDBp0196534	Acyl-CoA-binding domain-containing protein 5	Unknown	Q5T8D3	Homo sapiens
MMDBp0196535	ACAD11 protein	Unknown	Q08AE9	Homo sapiens
MMDBp0196536	Putative uncharacterized protein HADHA	Unknown	Q53T69	Homo sapiens
MMDBp0196537	KIAA1996 protein	Unknown	Q8NCM9	Homo sapiens
MMDBp0196538	Benzodiazepine receptor ligand	Unknown	Q71U42	Homo sapiens
MMDBp0196539	Putative uncharacterized protein HADHA	Unknown	Q53TA2	Homo sapiens
MMDBp0196540	Acyl-CoA-binding domain-containing protein 6	Unknown	Q9BR61	Homo sapiens
MMDBp0196541	PECI protein	Unknown	Q6IBN4	Homo sapiens
MMDBp0196542	Acyl-Coenzyme A binding domain containing 5	Unknown	Q5T8E0	Homo sapiens
MMDBp0196543	Acyl-CoA-binding domain-containing protein 7	Unknown	Q8N6N7	Homo sapiens
MMDBp0196544	Fatty acid-binding protein, intestinal	Unknown	P12104	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0002633	NADP	Hydrogen Ion	Mitochondrial trans-2-enoyl-coa reductase	Trans-Oct-2-Enoyl Coenzyme A Reductase	VMH	12654921
MMDBr0002687	Water	(S)-Hydroxyoctanoyl-CoA	Enoyl coa hydratase, short chain, 1, mitochondrial	(S)-Hydroxyoctanoyl Coenzyme A Hydro-Lyase	VMH	8012501 8188243
MMDBr0002961	Octanoyl-CoA	(2E)-Octenoyl-CoA	Acyl-coa oxidase 1, palmitoyl	Acyl-CoA Oxidase	VMH	17603022 1774065 3597357 6240978 7876265
MMDBr0005116	(2E)-Octenoyl-CoA	2-Octenoylcarnitine	Carnitine palmitoyltransferase 1a (liver)	Production of Ocetenoylcarnitine	VMH	16046200
MMDBr0010030	Oxygen	Hydrogen peroxide	Acyl-coa oxidase 1, palmitoyl	Acyl Coenzyme A Oxidase	VMH	30371894
MMDBr0010031	Water	(S)-Hydroxyoctanoyl-CoA	Enoyl-coa, hydratase/3-hydroxyacyl coa dehydrogenase	Enoyl Coenzyme A Hydratase	VMH	30371894
MMDBr0010056	FAD	FADH2	Acyl-coa dehydrogenase family, member 9	Medium-Chain Acyl Coenzyme A Dehydrogenase	VMH	30371894
MMDBr0015733	(2E)-Octenoyl-CoA	(3R)-hydroxyoctanoyl-CoA	3-hydroxyacyl-thioester dehydratase X	Hydration/dehydration of C-O bond	RHEA	34755880
MMDBr0017349	(2E)-Octenoyl-CoA	NAD	Enoyl-[acyl-carrier-protein] reductase [NADH]	Reduction	RHEA	34755880
MMDBr0017350	(2E)-Octenoyl-CoA	NAD	Enoyl-[acyl-carrier-protein] reductase [NADH]	Reduction	RHEA	34755880
MMDBr0018715	(2E)-Octenoyl-CoA	Water	2,3-dehydroadipyl-CoA hydratase	Hydration/dehydration of C-O bond	PathBank	31602464
MMDBr0019719	(S)-Hydroxyoctanoyl-CoA	Water	3-ketoacyl-CoA thiolase, peroxisomal	Carbon‚Äìcarbon-bond formation	PathBank	31602464
MMDBr0019736	Octanoyl-CoA	(2E)-Octenoyl-CoA	Not Available		PathBank	31602464
MMDBr0019763	(2E)-Octenoyl-CoA	NADP	Not Available		PathBank	31602464
MMDBr0023306	(S)-Hydroxyoctanoyl-CoA	(2E)-Octenoyl-CoA	Fatty acid oxidation complex subunit alpha	Aerobic and anaerobic degradation of long-chain fatty acids	PathBank	31602464
MMDBr0023307	(S)-Hydroxyoctanoyl-CoA	(2E)-Octenoyl-CoA	Fatty acid oxidation complex subunit alpha	Aerobic and anaerobic degradation of long-chain fatty acids	PathBank	31602464
MMDBr0025225	Water	3-Hydroxyoctanoyl-CoA	3-oxo-4,17-pregnadiene-20-carboxyl-CoA hydratase beta subunit	Hydration/dehydration of C-O bond	RHEA	34755880
MMDBr0038749	(2E)-Octenoyl-CoA	trans-2-Octenoic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880
MMDBr0039048	CoA	(2E)-Octenoyl-CoA	Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (FACL) (EC 6.2.1.2) (EC 6.2.1.3) (EC 6.2.1.42) (Acyl-CoA synthetase) (FACL19) (Steroid-CoA ligase) (Steroid-coenzyme A ligase)	Hydrolysis; Ligation	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Bacteria	Actinobacteria	2	Human
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0003949

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023268

KNApSAcK ID

Not Available

Chemspider ID

4444335

KEGG Compound ID

C05276

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280769

PDB ID

Not Available

ChEBI ID

27537

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Cummings JG, Lau SM, Powell PJ, Thorpe C: Reductive half-reaction in medium-chain acyl-CoA dehydrogenase: modulation of internal equilibrium by carboxymethylation of a specific methionine residue. Biochemistry. 1992 Sep 15;31(36):8523-9. doi: 10.1021/bi00151a020. [PubMed:1390638 ]
Kumar NR, Srivastava DK: Reductive half-reaction of medium-chain fatty acyl-CoA dehydrogenase utilizing octanoyl-CoA/octenoyl-CoA as a physiological substrate/product pair: similarity in the microscopic pathways of octanoyl-CoA oxidation and octenoyl-CoA binding. Biochemistry. 1994 Jul 26;33(29):8833-41. doi: 10.1021/bi00195a027. [PubMed:8038175 ]
Tajima G, Sakura N, Yofune H, Nishimura Y, Ono H, Hasegawa Y, Hata I, Kimura M, Yamaguchi S, Shigematsu Y, Kobayashi M: Enzymatic diagnosis of medium-chain acyl-CoA dehydrogenase deficiency by detecting 2-octenoyl-CoA production using high-performance liquid chromatography: a practical confirmatory test for tandem mass spectrometry newborn screening in Japan. J Chromatogr B Analyt Technol Biomed Life Sci. 2005 Sep 5;823(2):122-30. doi: 10.1016/j.jchromb.2005.06.043. [PubMed:16046200 ]

Showing metabocard for (2E)-Octenoyl-CoA (MMDBc0029749)

MOL for #<Metabolite:0x00007fe2d4453170>

3D MOL for #<Metabolite:0x00007fe2d4453170>

3D SDF for #<Metabolite:0x00007fe2d4453170>

3D-SDF for #<Metabolite:0x00007fe2d4453170>

PDB for #<Metabolite:0x00007fe2d4453170>

3D PDB for #<Metabolite:0x00007fe2d4453170>

SMILES for #<Metabolite:0x00007fe2d4453170>

INCHI for #<Metabolite:0x00007fe2d4453170>

Structure for #<Metabolite:0x00007fe2d4453170>

3D Structure for #<Metabolite:0x00007fe2d4453170>