MiMeDB: Showing metabocard for (3Z)-Dodec-3-enoyl-CoA (MMDBc0031148)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:37:16 UTC

Update Date

2022-08-31 17:58:54 UTC

MiMeDB ID

MMDBc0031148

Metabolite Identification

Common Name

(3Z)-Dodec-3-enoyl-CoA

Description

3Z-Dodecenoyl-CoA is an intermediate in fatty acid metabolism. 3Z-dodecenoyl-CoA is converted from trans-Dodec-2-enoyl-CoA via acyl-CoA oxidase, acyl-CoA dehydrogenase, and long-chain-acyl-CoA dehydrogenase.

Structure

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


  Mrv0541 02231219552D          

 61 63  0  0  1  0            999 V2000
   29.9355  -11.9386    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6583  -11.6073    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.2327  -12.6301    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540  -12.4832    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.1415  -14.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1052  -12.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0477  -13.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5643  -13.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2114  -10.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0461  -11.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9009  -12.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2704  -12.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4072  -12.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7164  -13.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7489  -11.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6665  -13.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9909  -11.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3171  -13.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1651  -11.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0079  -11.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7735  -13.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1002  -15.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1002  -16.4514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6050  -14.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8905  -16.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6050  -17.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0031  -12.8631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8458  -12.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3587  -13.0045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8727  -13.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1429  -13.2608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3564  -14.3394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8112  -12.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3195  -15.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5816  -15.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3195  -16.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8285  -12.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6050  -16.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5816  -13.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0754  -12.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1654  -11.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4916  -13.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8905  -15.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2499  -12.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6713  -12.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9452   -9.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4244  -12.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8604   -8.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2770   -9.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5287   -7.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3618  -10.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4439   -6.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6934  -10.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0927  -12.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1122   -6.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7783  -11.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5141  -12.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1100  -12.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2672  -12.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3569  -11.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6886  -12.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 59  1  0  0  0  0
  1 61  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  1  0  0  0
  7 30  1  0  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 39 16  1  6  0  0  0
 19 44  2  0  0  0  0
 20 54  2  0  0  0  0
 21 61  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  2  0  0  0  0
 24 43  1  0  0  0  0
 25 38  1  0  0  0  0
 25 43  2  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 54  1  0  0  0  0
 28 57  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  1  0  0  0  0
 36 38  2  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 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 47 54  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 58  2  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END

HMDB0004257
     RDKit          3D
3Z-dodecenoyl-CoA
117119  0  0  0  0  0  0  0  0999 V2000
   10.0086   -2.6316    4.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0604   -2.0053    3.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736   -1.8466    2.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0892   -3.1939    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4933   -3.0205    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4158   -2.4045   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8787   -2.2271   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7521   -1.2838   -2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066   -1.4895   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9657   -0.5907   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684    0.7028   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6794    1.8748   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510    1.7979   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3306    3.0981   -1.6753 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581    4.5525   -1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928    5.4338   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073    4.8268    0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258    4.6015   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    4.9368   -1.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    3.9670    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    4.1599    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438    3.5938   -0.6079 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    2.2389   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    1.3535   -0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    1.7571   -2.3045 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8077    2.8814   -3.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    1.0908   -2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427    0.6119   -3.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    2.0795   -1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -0.0625   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -0.5430   -1.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481   -1.8342   -0.3186 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5941   -3.1346   -0.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673   -1.6516    1.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292   -1.9886   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853   -2.1354   -1.4740 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.7499   -3.6079   -1.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710   -1.4620   -2.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0505   -1.3338   -1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4462   -1.2654   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7508   -0.5490    0.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7314   -1.2149   -0.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9444   -0.6847   -0.2892 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0680   -1.4533   -0.7099 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1875   -2.1767   -1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4128   -2.7576   -1.8837 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0848   -2.4180   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3539   -2.7404   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2191   -3.5762   -1.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7388   -2.2256    0.8556 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8939   -1.4270    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6607   -1.1037    1.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2332   -1.6091   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7697   -0.7146    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8938   -2.0062    1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3158   -0.2539    1.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6875   -0.8693    2.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3632    0.3024    3.5863 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.5932    1.4699    3.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8856    0.8874    4.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6253   -0.4005    4.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2146   -3.7120    4.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9857   -2.6063    4.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9256   -2.1250    5.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9372   -2.6919    3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4014   -1.0099    4.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5483   -1.2249    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2124   -1.3412    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0245   -3.8198    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3405   -3.6846    2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5400   -2.5004    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428   -4.0530    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3465   -3.0464   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7797   -1.3948   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5415   -3.2221   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7266   -1.9252   -2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552   -1.4272   -3.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070   -0.2166   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9894   -2.4512   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140   -0.9159   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5721    0.8080    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5814    0.8452   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    5.1469   -2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    4.2622   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900    5.7880   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737    6.3855   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656    4.5768    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820    4.5173    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    2.9097    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    5.2444    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    3.7145    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    4.2583   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078    1.0935   -2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    3.3604   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    0.4939   -4.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    1.3971   -4.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -0.3502   -3.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317    1.5268   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707    2.8661   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    2.5110   -2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    0.2608   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231219552D          

 61 63  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0031148

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC\C=C/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(O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b12-11-/t22-,26?,27+,28+,32-/m1/s1

> <INCHI_KEY>
XEMIVMKTVGRFTD-BFJLDWRUSA-N

> <FORMULA>
C33H56N7O17P3S

> <MOLECULAR_WEIGHT>
947.821

> <EXACT_MASS>
947.266623627

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
90.04208942395424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(3Z)-dodec-3-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
-2.635478694633021

> <ALOGPS_LOGS>
-2.61

> <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>
219.3605000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-dodecenoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004257
     RDKit          3D
3Z-dodecenoyl-CoA
117119  0  0  0  0  0  0  0  0999 V2000
   10.0086   -2.6316    4.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0604   -2.0053    3.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736   -1.8466    2.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0892   -3.1939    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4933   -3.0205    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4158   -2.4045   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8787   -2.2271   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7521   -1.2838   -2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066   -1.4895   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9657   -0.5907   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684    0.7028   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6794    1.8748   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510    1.7979   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3306    3.0981   -1.6753 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581    4.5525   -1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928    5.4338   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073    4.8268    0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258    4.6015   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    4.9368   -1.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    3.9670    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    4.1599    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438    3.5938   -0.6079 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    2.2389   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    1.3535   -0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    1.7571   -2.3045 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8077    2.8814   -3.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    1.0908   -2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427    0.6119   -3.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    2.0795   -1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -0.0625   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -0.5430   -1.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481   -1.8342   -0.3186 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5941   -3.1346   -0.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673   -1.6516    1.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292   -1.9886   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853   -2.1354   -1.4740 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.7499   -3.6079   -1.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710   -1.4620   -2.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
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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      55.880 -22.285   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      31.095 -21.667   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      35.901 -23.576   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      38.554 -23.302   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      31.997 -26.293   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.063 -22.810   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      28.089 -25.517   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      34.653 -24.479   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      32.128 -20.524   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      29.953 -20.635   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      37.148 -22.673   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      32.238 -22.699   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      39.960 -23.931   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      36.804 -24.824   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      34.998 -22.329   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      44.177 -25.817   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      39.183 -21.896   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      37.925 -24.708   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      45.108 -21.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      50.415 -21.302   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      57.444 -24.446   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      30.054 -28.231   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      30.054 -30.709   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      27.263 -27.930   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      25.929 -30.240   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      27.263 -32.550   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      46.672 -24.011   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      51.979 -23.463   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      30.536 -24.275   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.629 -25.519   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.000 -24.753   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.532 -26.767   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.248 -23.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.596 -28.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.952 -29.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.596 -30.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      42.613 -23.657   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.263 -31.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      44.019 -24.285   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      41.207 -23.028   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      43.242 -22.251   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      41.984 -25.062   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.929 -28.700   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      45.266 -23.382   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      47.920 -23.108   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      63.364 -16.867   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      49.326 -23.737   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      63.206 -15.335   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      62.117 -17.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      64.454 -14.432   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      62.275 -19.302   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      64.295 -12.900   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      61.028 -20.205   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      50.573 -22.834   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      65.543 -11.997   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      61.186 -21.737   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      53.226 -22.560   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      59.939 -22.640   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      54.632 -23.188   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      58.533 -22.011   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      57.285 -22.914   0.000  0.00  0.00           C+0
CONECT    1   59   61                                                       
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   54                                                            
CONECT   21   61                                                            
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   54   57                                                       
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   47                                                       
CONECT   46   48   49                                                       
CONECT   47   45   54                                                       
CONECT   48   46   50                                                       
CONECT   49   46   51                                                       
CONECT   50   48   52                                                       
CONECT   51   49   53                                                       
CONECT   52   50   55                                                       
CONECT   53   51   56                                                       
CONECT   54   20   28   47                                                  
CONECT   55   52                                                            
CONECT   56   53   58                                                       
CONECT   57   28   59                                                       
CONECT   58   56   60                                                       
CONECT   59    1   57                                                       
CONECT   60   58   61                                                       
CONECT   61    1   21   60                                                  
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

COMPND    HMDB0004257
HETATM    1  C1  UNL     1      10.009  -2.632   4.731  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.060  -2.005   3.859  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.474  -1.847   2.454  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.089  -3.194   1.893  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.493  -3.020   0.510  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.416  -2.405  -0.474  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.879  -2.227  -1.847  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.752  -1.284  -2.044  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.507  -1.490  -1.317  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.966  -0.591  -0.496  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.568   0.703  -0.236  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.679   1.875  -0.638  1.00  0.00           C  
HETATM   13  O1  UNL     1       5.551   1.798  -0.152  1.00  0.00           O  
HETATM   14  S1  UNL     1       7.331   3.098  -1.675  1.00  0.00           S  
HETATM   15  C13 UNL     1       6.358   4.553  -1.986  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.193   5.434  -0.779  1.00  0.00           C  
HETATM   17  N1  UNL     1       5.407   4.827   0.252  1.00  0.00           N  
HETATM   18  C15 UNL     1       4.026   4.601  -0.021  1.00  0.00           C  
HETATM   19  O2  UNL     1       3.544   4.937  -1.124  1.00  0.00           O  
HETATM   20  C16 UNL     1       3.169   3.967   1.029  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.714   4.160   0.652  1.00  0.00           C  
HETATM   22  N2  UNL     1       1.344   3.594  -0.608  1.00  0.00           N  
HETATM   23  C18 UNL     1       1.403   2.239  -0.959  1.00  0.00           C  
HETATM   24  O3  UNL     1       1.817   1.354  -0.140  1.00  0.00           O  
HETATM   25  C19 UNL     1       0.987   1.757  -2.304  1.00  0.00           C  
HETATM   26  O4  UNL     1       0.808   2.881  -3.127  1.00  0.00           O  
HETATM   27  C20 UNL     1      -0.365   1.091  -2.236  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.743   0.612  -3.626  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.438   2.079  -1.792  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.429  -0.063  -1.266  1.00  0.00           C  
HETATM   31  O5  UNL     1      -1.752  -0.543  -1.343  1.00  0.00           O  
HETATM   32  P1  UNL     1      -2.048  -1.834  -0.319  1.00  0.00           P  
HETATM   33  O6  UNL     1      -1.594  -3.135  -0.957  1.00  0.00           O  
HETATM   34  O7  UNL     1      -1.267  -1.652   1.183  1.00  0.00           O  
HETATM   35  O8  UNL     1      -3.729  -1.989  -0.024  1.00  0.00           O  
HETATM   36  P2  UNL     1      -4.585  -2.135  -1.474  1.00  0.00           P  
HETATM   37  O9  UNL     1      -4.750  -3.608  -1.764  1.00  0.00           O  
HETATM   38  O10 UNL     1      -3.671  -1.462  -2.746  1.00  0.00           O  
HETATM   39  O11 UNL     1      -6.050  -1.334  -1.373  1.00  0.00           O  
HETATM   40  C24 UNL     1      -6.446  -1.265  -0.019  1.00  0.00           C  
HETATM   41  C25 UNL     1      -7.751  -0.549   0.005  1.00  0.00           C  
HETATM   42  O12 UNL     1      -8.731  -1.215  -0.728  1.00  0.00           O  
HETATM   43  C26 UNL     1      -9.944  -0.685  -0.289  1.00  0.00           C  
HETATM   44  N3  UNL     1     -11.068  -1.453  -0.710  1.00  0.00           N  
HETATM   45  C27 UNL     1     -11.188  -2.177  -1.857  1.00  0.00           C  
HETATM   46  N4  UNL     1     -12.413  -2.758  -1.884  1.00  0.00           N  
HETATM   47  C28 UNL     1     -13.085  -2.418  -0.768  1.00  0.00           C  
HETATM   48  C29 UNL     1     -14.354  -2.740  -0.324  1.00  0.00           C  
HETATM   49  N5  UNL     1     -15.219  -3.576  -1.074  1.00  0.00           N  
HETATM   50  N6  UNL     1     -14.739  -2.226   0.856  1.00  0.00           N  
HETATM   51  C30 UNL     1     -13.894  -1.427   1.557  1.00  0.00           C  
HETATM   52  N7  UNL     1     -12.661  -1.104   1.144  1.00  0.00           N  
HETATM   53  C31 UNL     1     -12.233  -1.609  -0.054  1.00  0.00           C  
HETATM   54  C32 UNL     1      -9.770  -0.715   1.214  1.00  0.00           C  
HETATM   55  O13 UNL     1      -9.894  -2.006   1.702  1.00  0.00           O  
HETATM   56  C33 UNL     1      -8.316  -0.254   1.347  1.00  0.00           C  
HETATM   57  O14 UNL     1      -7.687  -0.869   2.408  1.00  0.00           O  
HETATM   58  P3  UNL     1      -7.363   0.302   3.586  1.00  0.00           P  
HETATM   59  O15 UNL     1      -6.593   1.470   3.051  1.00  0.00           O  
HETATM   60  O16 UNL     1      -8.886   0.887   4.107  1.00  0.00           O  
HETATM   61  O17 UNL     1      -6.625  -0.401   4.919  1.00  0.00           O  
HETATM   62  H1  UNL     1      10.215  -3.712   4.914  1.00  0.00           H  
HETATM   63  H2  UNL     1       8.986  -2.606   4.297  1.00  0.00           H  
HETATM   64  H3  UNL     1       9.926  -2.125   5.730  1.00  0.00           H  
HETATM   65  H4  UNL     1      11.937  -2.692   3.781  1.00  0.00           H  
HETATM   66  H5  UNL     1      11.401  -1.010   4.229  1.00  0.00           H  
HETATM   67  H6  UNL     1       9.548  -1.225   2.486  1.00  0.00           H  
HETATM   68  H7  UNL     1      11.212  -1.341   1.800  1.00  0.00           H  
HETATM   69  H8  UNL     1      11.024  -3.820   1.786  1.00  0.00           H  
HETATM   70  H9  UNL     1       9.340  -3.685   2.534  1.00  0.00           H  
HETATM   71  H10 UNL     1       8.540  -2.500   0.651  1.00  0.00           H  
HETATM   72  H11 UNL     1       9.243  -4.053   0.147  1.00  0.00           H  
HETATM   73  H12 UNL     1      11.346  -3.046  -0.491  1.00  0.00           H  
HETATM   74  H13 UNL     1      10.780  -1.395  -0.146  1.00  0.00           H  
HETATM   75  H14 UNL     1       9.541  -3.222  -2.278  1.00  0.00           H  
HETATM   76  H15 UNL     1      10.727  -1.925  -2.537  1.00  0.00           H  
HETATM   77  H16 UNL     1       8.455  -1.427  -3.158  1.00  0.00           H  
HETATM   78  H17 UNL     1       9.107  -0.217  -2.076  1.00  0.00           H  
HETATM   79  H18 UNL     1       6.989  -2.451  -1.464  1.00  0.00           H  
HETATM   80  H19 UNL     1       6.014  -0.916  -0.025  1.00  0.00           H  
HETATM   81  H20 UNL     1       7.572   0.808   0.911  1.00  0.00           H  
HETATM   82  H21 UNL     1       8.581   0.845  -0.606  1.00  0.00           H  
HETATM   83  H22 UNL     1       6.818   5.147  -2.821  1.00  0.00           H  
HETATM   84  H23 UNL     1       5.335   4.262  -2.385  1.00  0.00           H  
HETATM   85  H24 UNL     1       7.190   5.788  -0.397  1.00  0.00           H  
HETATM   86  H25 UNL     1       5.674   6.386  -1.085  1.00  0.00           H  
HETATM   87  H26 UNL     1       5.866   4.577   1.151  1.00  0.00           H  
HETATM   88  H27 UNL     1       3.382   4.517   1.964  1.00  0.00           H  
HETATM   89  H28 UNL     1       3.443   2.910   1.189  1.00  0.00           H  
HETATM   90  H29 UNL     1       1.501   5.244   0.695  1.00  0.00           H  
HETATM   91  H30 UNL     1       1.108   3.715   1.486  1.00  0.00           H  
HETATM   92  H31 UNL     1       0.987   4.258  -1.363  1.00  0.00           H  
HETATM   93  H32 UNL     1       1.708   1.093  -2.769  1.00  0.00           H  
HETATM   94  H33 UNL     1      -0.010   3.360  -2.901  1.00  0.00           H  
HETATM   95  H34 UNL     1       0.197   0.494  -4.201  1.00  0.00           H  
HETATM   96  H35 UNL     1      -1.372   1.397  -4.127  1.00  0.00           H  
HETATM   97  H36 UNL     1      -1.275  -0.350  -3.517  1.00  0.00           H  
HETATM   98  H37 UNL     1      -2.232   1.527  -1.238  1.00  0.00           H  
HETATM   99  H38 UNL     1      -0.971   2.866  -1.180  1.00  0.00           H  
HETATM  100  H39 UNL     1      -1.881   2.511  -2.709  1.00  0.00           H  
HETATM  101  H40 UNL     1      -0.192   0.261  -0.240  1.00  0.00           H  
HETATM  102  H41 UNL     1       0.238  -0.895  -1.549  1.00  0.00           H  
HETATM  103  H42 UNL     1      -1.303  -2.527   1.654  1.00  0.00           H  
HETATM  104  H43 UNL     1      -3.728  -0.476  -2.715  1.00  0.00           H  
HETATM  105  H44 UNL     1      -6.504  -2.318   0.335  1.00  0.00           H  
HETATM  106  H45 UNL     1      -5.670  -0.681   0.485  1.00  0.00           H  
HETATM  107  H46 UNL     1      -7.589   0.432  -0.517  1.00  0.00           H  
HETATM  108  H47 UNL     1      -9.998   0.380  -0.617  1.00  0.00           H  
HETATM  109  H48 UNL     1     -10.385  -2.233  -2.590  1.00  0.00           H  
HETATM  110  H49 UNL     1     -15.501  -4.488  -0.658  1.00  0.00           H  
HETATM  111  H50 UNL     1     -15.596  -3.340  -2.018  1.00  0.00           H  
HETATM  112  H51 UNL     1     -14.225  -1.023   2.517  1.00  0.00           H  
HETATM  113  H52 UNL     1     -10.467  -0.012   1.719  1.00  0.00           H  
HETATM  114  H53 UNL     1      -9.021  -2.407   1.948  1.00  0.00           H  
HETATM  115  H54 UNL     1      -8.405   0.857   1.527  1.00  0.00           H  
HETATM  116  H55 UNL     1      -8.972   1.851   3.942  1.00  0.00           H  
HETATM  117  H56 UNL     1      -5.897  -0.991   4.595  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8   75   76
CONECT    8    9   77   78
CONECT    9   10   10   79
CONECT   10   11   80
CONECT   11   12   81   82
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   87
CONECT   18   19   19   20
CONECT   20   21   88   89
CONECT   21   22   90   91
CONECT   22   23   92
CONECT   23   24   24   25
CONECT   25   26   27   93
CONECT   26   94
CONECT   27   28   29   30
CONECT   28   95   96   97
CONECT   29   98   99  100
CONECT   30   31  101  102
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34  103
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38  104
CONECT   39   40
CONECT   40   41  105  106
CONECT   41   42   56  107
CONECT   42   43
CONECT   43   44   54  108
CONECT   44   45   53
CONECT   45   46   46  109
CONECT   46   47
CONECT   47   48   48   53
CONECT   48   49   50
CONECT   49  110  111
CONECT   50   51   51
CONECT   51   52  112
CONECT   52   53   53
CONECT   54   55   56  113
CONECT   55  114
CONECT   56   57  115
CONECT   57   58
CONECT   58   59   59   60   61
CONECT   60  116
CONECT   61  117
END

HMDB0004257
     RDKit          3D
3Z-dodecenoyl-CoA
117119  0  0  0  0  0  0  0  0999 V2000
   10.0086   -2.6316    4.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0604   -2.0053    3.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736   -1.8466    2.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0892   -3.1939    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4933   -3.0205    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4158   -2.4045   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8787   -2.2271   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7521   -1.2838   -2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066   -1.4895   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9657   -0.5907   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684    0.7028   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6794    1.8748   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510    1.7979   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3306    3.0981   -1.6753 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581    4.5525   -1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928    5.4338   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073    4.8268    0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258    4.6015   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    4.9368   -1.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    3.9670    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    4.1599    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438    3.5938   -0.6079 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    2.2389   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    1.3535   -0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    1.7571   -2.3045 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8077    2.8814   -3.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    1.0908   -2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427    0.6119   -3.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    2.0795   -1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -0.0625   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -0.5430   -1.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481   -1.8342   -0.3186 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5941   -3.1346   -0.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673   -1.6516    1.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292   -1.9886   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853   -2.1354   -1.4740 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.7499   -3.6079   -1.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710   -1.4620   -2.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0505   -1.3338   -1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4462   -1.2654   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7508   -0.5490    0.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7314   -1.2149   -0.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9444   -0.6847   -0.2892 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0680   -1.4533   -0.7099 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1875   -2.1767   -1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4128   -2.7576   -1.8837 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0848   -2.4180   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3539   -2.7404   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2191   -3.5762   -1.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7388   -2.2256    0.8556 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8939   -1.4270    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6607   -1.1037    1.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2332   -1.6091   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7697   -0.7146    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8938   -2.0062    1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3158   -0.2539    1.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6875   -0.8693    2.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3632    0.3024    3.5863 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.5932    1.4699    3.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8856    0.8874    4.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6253   -0.4005    4.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2146   -3.7120    4.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9857   -2.6063    4.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9256   -2.1250    5.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9372   -2.6919    3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4014   -1.0099    4.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5483   -1.2249    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2124   -1.3412    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0245   -3.8198    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3405   -3.6846    2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5400   -2.5004    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428   -4.0530    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
(3Z)-Dodec-3-enoyl-CoA	HMDB
(3Z)-Dodec-3-enoyl-coenzyme A	HMDB
S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-dodec-3-enethioate	HMDB
S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-dodec-3-enethioic acid	HMDB

Chemical Formula

C₃₃H₅₆N₇O₁₇P₃S

Average Molecular Weight

947.821

Monoisotopic Molecular Weight

947.266623627

IUPAC Name

{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(3Z)-dodec-3-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

(3Z)-dodecenoyl-coa

CAS Registry Number

2152-91-2

SMILES

CCCCCCCC\C=C/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(O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b12-11-/t22-,26?,27+,28+,32-/m1/s1

InChI Key

XEMIVMKTVGRFTD-BFJLDWRUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 3-enoyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-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 (LMFA07050009 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.33 g/L	ALOGPS
logP	1.44	ALOGPS
logP	-2.6	ChemAxon
logS	-2.6	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	29	ChemAxon
Refractivity	219.36 m³·mol⁻¹	ChemAxon
Polarizability	90.04 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-1911101102-f755a7227f8f5cf26a51	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0931300000-e8ee2e6ba89c440c4b01	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900001000-1e343c2de4ba69b0ba33	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-3922031304-940eef4ed15c69c25b44	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-2901110001-884e4dded5bd961752aa	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900100000-e276101429e1dde72045	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000009-e0195a9abcfc5c3ca328	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003r-2000201679-a1b7c61a017c1da9109e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0002900000-da544c65a54f9d98d6e5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000000009-983824b3dc4935215fda	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-4200302409-b3dbdc37620a95871ac3	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00p0-4203502906-cc5ba47b21cb235b235d	2021-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x00007f092003d3a8>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	1	Human	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0004257

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023353

KNApSAcK ID

Not Available

Chemspider ID

17220833

KEGG Compound ID

C02944

BioCyc ID

CPD-7221

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061154

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Yurtsever D. (2007). Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A. M.sc. Thesis. Villanova University: U.S.A.

Showing metabocard for (3Z)-Dodec-3-enoyl-CoA (MMDBc0031148)

MOL for #<Metabolite:0x000055b76e0de6e0>

3D MOL for #<Metabolite:0x000055b76e0de6e0>

3D SDF for #<Metabolite:0x000055b76e0de6e0>

3D-SDF for #<Metabolite:0x000055b76e0de6e0>

PDB for #<Metabolite:0x000055b76e0de6e0>

3D PDB for #<Metabolite:0x000055b76e0de6e0>

SMILES for #<Metabolite:0x000055b76e0de6e0>

INCHI for #<Metabolite:0x000055b76e0de6e0>

Structure for #<Metabolite:0x000055b76e0de6e0>

3D Structure for #<Metabolite:0x000055b76e0de6e0>