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Showing metabocard for (13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA (HMDB0062367)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-21 06:06:55 UTC
Update Date2021-09-14 15:45:08 UTC
HMDB IDHMDB0062367
Secondary Accession Numbers
  • HMDB62367
Metabolite Identification
Common Name(13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA
Description(13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA, also known as 3-oxo-docosa-13,16,19-all-cis-trienoyl-CoA, belongs to the class of organic compounds known as very-long-chain 3-oxoacyl CoAs. These are organic compounds containing a coenzyme A derivative which has a 3-oxo acylated long aliphatic chain of 22 carbon atoms or more. (13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA is considered to be a practically insoluble (in water) and relatively neutral molecule.
Structure
Data?1563866302
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062367 ((13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA)


  Mrv1652306211819272D          

 72 74  0  0  1  0            999 V2000
    7.5364   -7.6603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8249   -3.6191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1577   -3.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5702   -4.4036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4902   -3.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7452   -4.4036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0548   -5.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -8.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646   -8.0728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -8.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931   -6.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931   -5.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643   -5.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -5.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076   -4.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806   -3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931   -3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056   -3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -4.3602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9640   -3.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -3.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720   -3.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1220   -3.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6470   -3.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6470   -4.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2970   -3.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2970   -4.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6470   -3.9477    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.2970   -3.9477    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.7054   -3.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600   -5.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4350   -5.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0850   -5.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600   -5.8961    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600   -6.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6097   -3.3641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2228   -3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9451   -2.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9372   -3.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2228   -4.7411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7657   -2.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6518   -3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9374   -5.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6518   -4.7411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3662   -3.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2507   -8.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2507   -8.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9652   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797   -8.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797   -8.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1087   -8.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8232   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5376   -8.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2521   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3954   -8.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6822   -8.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6822   -8.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9677   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9677   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2532   -6.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5388   -6.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5388   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8244   -8.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1099   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9677   -9.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9677  -10.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9665   -8.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6810   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 39  1  1  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  4  7  1  6  0  0  0
  5 33  1  1  0  0  0
  6  5  1  0  0  0  0
  6 34  1  6  0  0  0
 14 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  1  0  0  0  0
 17 15  1  0  0  0  0
 14 13  1  0  0  0  0
 17 16  2  0  0  0  0
 17 22  1  0  0  0  0
 22 20  1  0  0  0  0
 20 18  1  0  0  0  0
 18 24  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  6  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 25 32  1  0  0  0  0
 32 26  1  0  0  0  0
 31 27  2  0  0  0  0
 31 28  1  0  0  0  0
 32 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 26  1  0  0  0  0
 34 37  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  2  0  0  0  0
 43 40  1  0  0  0  0
 44 41  2  0  0  0  0
 45 42  1  0  0  0  0
 44 42  1  0  0  0  0
 46 43  2  0  0  0  0
 47 45  2  0  0  0  0
 48 45  1  0  0  0  0
 47 46  1  0  0  0  0
  1 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 59 68  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
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 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 60 69  1  0  0  0  0
 69 70  1  0  0  0  0
 58 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 59  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062367 ((13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA)

HMDB0062367
     RDKit          3D
(13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA
142144  0  0  0  0  0  0  0  0999 V2000
   -1.7402    4.8884   -5.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    3.7694   -5.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758    3.9458   -7.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    4.1583   -7.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964    4.2484   -6.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    3.1636   -7.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430    2.1934   -6.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    2.0445   -4.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    2.1426   -4.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    1.2609   -3.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -0.0454   -3.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.2467   -1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   -1.5854   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -1.8066    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -0.8321    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -1.1931    2.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -0.3866    3.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -0.4557    2.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    0.4386    3.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    0.4623    3.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    1.3022    4.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -0.4428    2.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9324   -0.1917    3.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964    0.8152    2.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8402   -1.4121    4.1896 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917   -2.9662    4.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -3.6715    2.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321   -4.8556    2.9798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -5.7594    1.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333   -5.4658    0.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967   -6.9090    1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -7.7466    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -7.3138   -0.2712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -6.3741   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -5.6463   -1.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -6.1955   -2.2945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2014   -7.1922   -2.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141   -4.8578   -2.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542   -4.7761   -3.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992   -4.7213   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804   -3.7461   -2.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -2.5395   -2.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -1.2162   -2.4971 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1393   -1.6434   -1.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -0.8709   -4.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    0.0666   -1.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    1.5089   -2.5389 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.0465    1.4634   -3.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    1.5768   -3.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    2.8015   -1.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352    2.3724   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    3.4819    0.6902 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3647    3.0445    1.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    4.2140    2.5721 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500    4.0989    3.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    4.6586    4.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    4.3508    5.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    3.5779    4.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    2.9946    4.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381    3.1915    5.8284 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2789    2.2554    3.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    2.1121    2.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    2.6781    2.3457 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    3.4267    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514    5.3359    1.5876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2948    6.2616    1.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698    4.6158    0.2460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0069    5.4537   -0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    5.6461   -1.9402 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5007    5.9846   -3.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    6.8810   -1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    4.2216   -2.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    4.6273   -5.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    4.9433   -4.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    5.8451   -5.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    3.9124   -5.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    2.8408   -5.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649    3.9010   -7.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    4.2876   -8.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    5.2398   -6.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0062367 ((13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA)


  Mrv1652306211819272D          

 72 74  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0062367

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,29-30,32,36-38,42,54-55H,4,7,10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b6-5-,9-8-,12-11-/t32-,36-,37-,38+,42-/m1/s1

> <INCHI_KEY>
UERYNYFAFQPKQI-TYDLXKLOSA-N

> <FORMULA>
C43H70N7O18P3S

> <MOLECULAR_WEIGHT>
1098.05

> <EXACT_MASS>
1097.37109061

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
109.00937148893001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(13Z,16Z,19Z)-3-oxodocosa-13,16,19-trienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
1.5126730371920651

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207324090053

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787811249569

> <JCHEM_PKA_STRONGEST_BASIC>
4.006052989892673

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
268.2969

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(13Z,16Z,19Z)-3-oxodocosa-13,16,19-trienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062367 ((13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA)

HMDB0062367
     RDKit          3D
(13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA
142144  0  0  0  0  0  0  0  0999 V2000
   -1.7402    4.8884   -5.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    3.7694   -5.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758    3.9458   -7.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    4.1583   -7.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964    4.2484   -6.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    3.1636   -7.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430    2.1934   -6.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    2.0445   -4.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    2.1426   -4.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    1.2609   -3.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -0.0454   -3.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.2467   -1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   -1.5854   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -1.8066    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -0.8321    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -1.1931    2.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -0.3866    3.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -0.4557    2.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    0.4386    3.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    0.4623    3.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    1.3022    4.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -0.4428    2.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9324   -0.1917    3.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964    0.8152    2.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8402   -1.4121    4.1896 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917   -2.9662    4.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -3.6715    2.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321   -4.8556    2.9798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -5.7594    1.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333   -5.4658    0.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967   -6.9090    1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -7.7466    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -7.3138   -0.2712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -6.3741   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -5.6463   -1.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -6.1955   -2.2945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2014   -7.1922   -2.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141   -4.8578   -2.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542   -4.7761   -3.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992   -4.7213   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804   -3.7461   -2.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -2.5395   -2.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -1.2162   -2.4971 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1393   -1.6434   -1.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -0.8709   -4.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    0.0666   -1.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    1.5089   -2.5389 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.0465    1.4634   -3.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    1.5768   -3.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    2.8015   -1.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352    2.3724   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    3.4819    0.6902 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3647    3.0445    1.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    4.2140    2.5721 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500    4.0989    3.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    4.6586    4.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    4.3508    5.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    3.5779    4.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    2.9946    4.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381    3.1915    5.8284 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2789    2.2554    3.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    2.1121    2.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    2.6781    2.3457 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    3.4267    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514    5.3359    1.5876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2948    6.2616    1.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698    4.6158    0.2460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0069    5.4537   -0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    5.6461   -1.9402 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5007    5.9846   -3.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    6.8810   -1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    4.2216   -2.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    4.6273   -5.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    4.9433   -4.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    5.8451   -5.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    3.9124   -5.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    2.8408   -5.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649    3.9010   -7.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    4.2876   -8.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    5.2398   -6.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    4.3286   -5.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    3.1890   -8.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372    1.4502   -6.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284    2.8240   -4.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    1.0674   -4.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    3.0934   -4.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    1.4498   -2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672   -0.1456   -3.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623   -0.8164   -3.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    0.5339   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.1478   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910   -2.3761   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -1.7266   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -2.8208    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273   -1.7237    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765   -0.9987    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    0.2111    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437   -2.2754    2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -1.1786    2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678    0.6858    3.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -0.7765    4.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195   -0.0541    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168   -1.4748    2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    1.4988    3.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625    0.1043    4.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -1.4894    3.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358   -0.2042    1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171   -3.6530    5.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615   -2.7460    4.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059   -2.9791    2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177   -3.9910    2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -5.0799    3.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341   -6.6082    2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813   -7.5981    2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716   -8.1221    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -8.7439    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -7.8711   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -6.3272   -3.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674   -7.2832   -2.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979   -4.9804   -4.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -3.7732   -3.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -5.5350   -3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -4.0450   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -4.2633   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751   -5.7342   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -3.7930   -3.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -3.6870   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382   -1.6937   -4.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919    1.2701   -2.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    1.5847    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296    1.9107   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    3.8431    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    4.3410    3.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139    5.2864    5.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    4.0943    6.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    2.4281    6.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730    1.5038    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267    5.8302    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    5.9605    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    4.2366   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    6.6716   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897    4.3519   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
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 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
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 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
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 42 43  1  0
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  1 73  1  0
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  1 75  1  0
  2 76  1  0
  2 77  1  0
  3 78  1  0
  4 79  1  0
  5 80  1  0
  5 81  1  0
  6 82  1  0
  7 83  1  0
  8 84  1  0
  8 85  1  0
  9 86  1  0
 10 87  1  0
 11 88  1  0
 11 89  1  0
 12 90  1  0
 12 91  1  0
 13 92  1  0
 13 93  1  0
 14 94  1  0
 14 95  1  0
 15 96  1  0
 15 97  1  0
 16 98  1  0
 16 99  1  0
 17100  1  0
 17101  1  0
 18102  1  0
 18103  1  0
 19104  1  0
 19105  1  0
 22106  1  0
 22107  1  0
 26108  1  0
 26109  1  0
 27110  1  0
 27111  1  0
 28112  1  0
 31113  1  0
 31114  1  0
 32115  1  0
 32116  1  0
 33117  1  0
 36118  1  6
 37119  1  0
 39120  1  0
 39121  1  0
 39122  1  0
 40123  1  0
 40124  1  0
 40125  1  0
 41126  1  0
 41127  1  0
 45128  1  0
 49129  1  0
 51130  1  0
 51131  1  0
 52132  1  1
 54133  1  1
 56134  1  0
 60135  1  0
 60136  1  0
 62137  1  0
 65138  1  6
 66139  1  0
 67140  1  6
 71141  1  0
 72142  1  0
M  END
Download

PDB for HMDB0062367 ((13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA)

HEADER    PROTEIN                                 21-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-18         0                                  
HETATM    1  S   UNK     0      14.068 -14.299   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      23.940  -6.756   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      22.694  -5.851   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      23.464  -8.220   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.448  -6.756   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.924  -8.220   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      24.369  -9.466   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.348 -14.299   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.734 -15.069   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      10.014 -15.069   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       8.680 -14.299   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.347 -15.069   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.067 -11.989   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.680 -12.759   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      10.067 -10.449   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       7.400 -10.449   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.734  -9.679   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.401  -8.139   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.297  -6.035   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.067  -7.369   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.837  -6.035   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.734  -8.139   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.399  -7.369   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.734  -7.369   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      15.814  -7.369   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      18.894  -7.369   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      14.274  -5.829   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.274  -8.909   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      17.354  -5.829   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      17.354  -8.909   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0      14.274  -7.369   0.000  0.00  0.00           P+0
HETATM   32  P   UNK     0      17.354  -7.369   0.000  0.00  0.00           P+0
HETATM   33  C   UNK     0      19.983  -6.280   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      21.019  -9.466   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      19.479 -11.006   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      22.559 -11.006   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0      21.019 -11.006   0.000  0.00  0.00           P+0
HETATM   38  O   UNK     0      21.019 -12.546   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      25.405  -6.280   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      26.549  -7.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.031  -4.873   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.883  -6.540   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      26.549  -8.850   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      27.563  -5.034   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      29.217  -7.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.883  -9.620   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      29.217  -8.850   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      30.550  -6.540   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0      15.401 -16.609   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      15.401 -15.069   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.735 -14.299   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.069 -15.069   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      18.069 -16.609   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      19.403 -14.299   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.736 -15.069   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.070 -14.299   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      23.404 -15.069   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      24.737 -14.299   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      28.738 -15.069   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      36.740 -16.609   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      36.740 -15.069   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      35.406 -14.299   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      35.406 -12.759   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      34.073 -11.989   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      32.739 -12.759   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      32.739 -14.299   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      31.406 -15.069   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      30.072 -14.299   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      35.406 -17.379   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      35.406 -18.919   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      26.071 -15.069   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      27.405 -14.299   0.000  0.00  0.00           C+0
CONECT    1    9   50                                                       
CONECT    2   39    3    4                                                  
CONECT    3    2    5                                                       
CONECT    4    2    6    7                                                  
CONECT    5    3   33    6                                                  
CONECT    6    4    5   34                                                  
CONECT    7    4                                                            
CONECT    8   10    9                                                       
CONECT    9    8    1                                                       
CONECT   10   11    8                                                       
CONECT   11   14   10   12                                                  
CONECT   12   11                                                            
CONECT   13   15   14                                                       
CONECT   14   11   13                                                       
CONECT   15   13   17                                                       
CONECT   16   17                                                            
CONECT   17   15   16   22                                                  
CONECT   18   20   24                                                       
CONECT   19   20                                                            
CONECT   20   22   18   19   21                                             
CONECT   21   20                                                            
CONECT   22   17   20   23                                                  
CONECT   23   22                                                            
CONECT   24   18   31                                                       
CONECT   25   31   32                                                       
CONECT   26   32   33                                                       
CONECT   27   31                                                            
CONECT   28   31                                                            
CONECT   29   32                                                            
CONECT   30   32                                                            
CONECT   31   24   25   27   28                                             
CONECT   32   25   26   29   30                                             
CONECT   33    5   26                                                       
CONECT   34    6   37                                                       
CONECT   35   37                                                            
CONECT   36   37                                                            
CONECT   37   34   35   36   38                                             
CONECT   38   37                                                            
CONECT   39    2   40   41                                                  
CONECT   40   39   42   43                                                  
CONECT   41   39   44                                                       
CONECT   42   40   45   44                                                  
CONECT   43   40   46                                                       
CONECT   44   41   42                                                       
CONECT   45   42   47   48                                                  
CONECT   46   43   47                                                       
CONECT   47   45   46                                                       
CONECT   48   45                                                            
CONECT   49   50                                                            
CONECT   50    1   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   71                                                       
CONECT   59   68   72                                                       
CONECT   60   61   69                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   59   67                                                       
CONECT   69   60   70                                                       
CONECT   70   69                                                            
CONECT   71   58   72                                                       
CONECT   72   71   59                                                       
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END
Download

3D PDB for HMDB0062367 ((13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA)

COMPND    HMDB0062367
HETATM    1  C1  UNL     1      -1.740   4.888  -5.352  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.735   3.769  -5.697  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.376   3.946  -7.087  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.835   4.158  -7.496  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.996   4.248  -6.619  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.933   3.164  -7.036  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.343   2.193  -6.289  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.899   2.045  -4.852  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.141   2.143  -4.058  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.654   1.261  -3.260  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.028  -0.045  -3.017  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.727  -0.247  -1.536  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.109  -1.585  -1.244  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.864  -1.807   0.209  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.906  -0.832   0.856  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.861  -1.193   2.321  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.983  -0.387   3.177  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.504  -0.456   2.862  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.213   0.439   3.856  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.663   0.462   3.760  1.00  0.00           C  
HETATM   21  O1  UNL     1      -3.261   1.302   4.447  1.00  0.00           O  
HETATM   22  C21 UNL     1      -3.491  -0.443   2.910  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.932  -0.192   3.241  1.00  0.00           C  
HETATM   24  O2  UNL     1      -5.496   0.815   2.882  1.00  0.00           O  
HETATM   25  S1  UNL     1      -5.840  -1.412   4.190  1.00  0.00           S  
HETATM   26  C23 UNL     1      -4.892  -2.966   4.245  1.00  0.00           C  
HETATM   27  C24 UNL     1      -4.951  -3.672   2.923  1.00  0.00           C  
HETATM   28  N1  UNL     1      -4.132  -4.856   2.980  1.00  0.00           N  
HETATM   29  C25 UNL     1      -4.053  -5.759   1.848  1.00  0.00           C  
HETATM   30  O3  UNL     1      -4.733  -5.466   0.866  1.00  0.00           O  
HETATM   31  C26 UNL     1      -3.197  -6.909   1.965  1.00  0.00           C  
HETATM   32  C27 UNL     1      -2.864  -7.747   0.823  1.00  0.00           C  
HETATM   33  N2  UNL     1      -2.108  -7.314  -0.271  1.00  0.00           N  
HETATM   34  C28 UNL     1      -2.271  -6.374  -1.265  1.00  0.00           C  
HETATM   35  O4  UNL     1      -3.265  -5.646  -1.390  1.00  0.00           O  
HETATM   36  C29 UNL     1      -1.180  -6.195  -2.295  1.00  0.00           C  
HETATM   37  O5  UNL     1      -0.201  -7.192  -2.093  1.00  0.00           O  
HETATM   38  C30 UNL     1      -0.514  -4.858  -2.198  1.00  0.00           C  
HETATM   39  C31 UNL     1       0.554  -4.776  -3.276  1.00  0.00           C  
HETATM   40  C32 UNL     1       0.199  -4.721  -0.860  1.00  0.00           C  
HETATM   41  C33 UNL     1      -1.480  -3.746  -2.390  1.00  0.00           C  
HETATM   42  O6  UNL     1      -0.757  -2.540  -2.299  1.00  0.00           O  
HETATM   43  P1  UNL     1      -1.805  -1.216  -2.497  1.00  0.00           P  
HETATM   44  O7  UNL     1      -3.139  -1.643  -1.918  1.00  0.00           O  
HETATM   45  O8  UNL     1      -1.964  -0.871  -4.139  1.00  0.00           O  
HETATM   46  O9  UNL     1      -1.139   0.067  -1.628  1.00  0.00           O  
HETATM   47  P2  UNL     1      -1.201   1.509  -2.539  1.00  0.00           P  
HETATM   48  O10 UNL     1      -0.046   1.463  -3.486  1.00  0.00           O  
HETATM   49  O11 UNL     1      -2.628   1.577  -3.442  1.00  0.00           O  
HETATM   50  O12 UNL     1      -1.110   2.801  -1.446  1.00  0.00           O  
HETATM   51  C34 UNL     1      -0.435   2.372  -0.323  1.00  0.00           C  
HETATM   52  C35 UNL     1      -0.325   3.482   0.690  1.00  0.00           C  
HETATM   53  O13 UNL     1       0.365   3.045   1.841  1.00  0.00           O  
HETATM   54  C36 UNL     1       0.563   4.214   2.572  1.00  0.00           C  
HETATM   55  N3  UNL     1       1.650   4.099   3.503  1.00  0.00           N  
HETATM   56  C37 UNL     1       1.700   4.659   4.720  1.00  0.00           C  
HETATM   57  N4  UNL     1       2.855   4.351   5.331  1.00  0.00           N  
HETATM   58  C38 UNL     1       3.569   3.578   4.495  1.00  0.00           C  
HETATM   59  C39 UNL     1       4.816   2.995   4.633  1.00  0.00           C  
HETATM   60  N5  UNL     1       5.538   3.192   5.828  1.00  0.00           N  
HETATM   61  N6  UNL     1       5.279   2.255   3.597  1.00  0.00           N  
HETATM   62  C40 UNL     1       4.523   2.112   2.480  1.00  0.00           C  
HETATM   63  N7  UNL     1       3.312   2.678   2.346  1.00  0.00           N  
HETATM   64  C41 UNL     1       2.807   3.427   3.356  1.00  0.00           C  
HETATM   65  C42 UNL     1       0.751   5.336   1.588  1.00  0.00           C  
HETATM   66  O14 UNL     1      -0.295   6.262   1.764  1.00  0.00           O  
HETATM   67  C43 UNL     1       0.570   4.616   0.246  1.00  0.00           C  
HETATM   68  O15 UNL     1      -0.007   5.454  -0.690  1.00  0.00           O  
HETATM   69  P3  UNL     1       1.143   5.646  -1.940  1.00  0.00           P  
HETATM   70  O16 UNL     1       0.501   5.985  -3.243  1.00  0.00           O  
HETATM   71  O17 UNL     1       2.216   6.881  -1.495  1.00  0.00           O  
HETATM   72  O18 UNL     1       2.031   4.222  -2.114  1.00  0.00           O  
HETATM   73  H1  UNL     1      -2.721   4.627  -5.801  1.00  0.00           H  
HETATM   74  H2  UNL     1      -1.908   4.943  -4.249  1.00  0.00           H  
HETATM   75  H3  UNL     1      -1.406   5.845  -5.780  1.00  0.00           H  
HETATM   76  H4  UNL     1       0.097   3.912  -5.001  1.00  0.00           H  
HETATM   77  H5  UNL     1      -1.315   2.841  -5.485  1.00  0.00           H  
HETATM   78  H6  UNL     1      -1.165   3.901  -7.873  1.00  0.00           H  
HETATM   79  H7  UNL     1       1.056   4.288  -8.582  1.00  0.00           H  
HETATM   80  H8  UNL     1       2.528   5.240  -6.921  1.00  0.00           H  
HETATM   81  H9  UNL     1       1.871   4.329  -5.567  1.00  0.00           H  
HETATM   82  H10 UNL     1       3.314   3.189  -8.085  1.00  0.00           H  
HETATM   83  H11 UNL     1       4.037   1.450  -6.713  1.00  0.00           H  
HETATM   84  H12 UNL     1       2.228   2.824  -4.537  1.00  0.00           H  
HETATM   85  H13 UNL     1       2.381   1.067  -4.790  1.00  0.00           H  
HETATM   86  H14 UNL     1       4.711   3.093  -4.158  1.00  0.00           H  
HETATM   87  H15 UNL     1       5.601   1.450  -2.714  1.00  0.00           H  
HETATM   88  H16 UNL     1       3.067  -0.146  -3.529  1.00  0.00           H  
HETATM   89  H17 UNL     1       4.762  -0.816  -3.370  1.00  0.00           H  
HETATM   90  H18 UNL     1       3.035   0.534  -1.163  1.00  0.00           H  
HETATM   91  H19 UNL     1       4.678  -0.148  -0.999  1.00  0.00           H  
HETATM   92  H20 UNL     1       3.791  -2.376  -1.610  1.00  0.00           H  
HETATM   93  H21 UNL     1       2.144  -1.727  -1.778  1.00  0.00           H  
HETATM   94  H22 UNL     1       2.450  -2.821   0.397  1.00  0.00           H  
HETATM   95  H23 UNL     1       3.827  -1.724   0.794  1.00  0.00           H  
HETATM   96  H24 UNL     1       0.876  -0.999   0.447  1.00  0.00           H  
HETATM   97  H25 UNL     1       2.185   0.211   0.714  1.00  0.00           H  
HETATM   98  H26 UNL     1       1.544  -2.275   2.429  1.00  0.00           H  
HETATM   99  H27 UNL     1       2.890  -1.179   2.758  1.00  0.00           H  
HETATM  100  H28 UNL     1       1.268   0.686   3.258  1.00  0.00           H  
HETATM  101  H29 UNL     1       1.076  -0.776   4.232  1.00  0.00           H  
HETATM  102  H30 UNL     1      -0.719  -0.054   1.854  1.00  0.00           H  
HETATM  103  H31 UNL     1      -0.917  -1.475   2.994  1.00  0.00           H  
HETATM  104  H32 UNL     1      -0.826   1.499   3.764  1.00  0.00           H  
HETATM  105  H33 UNL     1      -0.963   0.104   4.906  1.00  0.00           H  
HETATM  106  H34 UNL     1      -3.211  -1.489   3.109  1.00  0.00           H  
HETATM  107  H35 UNL     1      -3.336  -0.204   1.853  1.00  0.00           H  
HETATM  108  H36 UNL     1      -5.317  -3.653   5.016  1.00  0.00           H  
HETATM  109  H37 UNL     1      -3.862  -2.746   4.569  1.00  0.00           H  
HETATM  110  H38 UNL     1      -4.706  -2.979   2.108  1.00  0.00           H  
HETATM  111  H39 UNL     1      -6.018  -3.991   2.772  1.00  0.00           H  
HETATM  112  H40 UNL     1      -3.588  -5.080   3.822  1.00  0.00           H  
HETATM  113  H41 UNL     1      -2.234  -6.608   2.515  1.00  0.00           H  
HETATM  114  H42 UNL     1      -3.681  -7.598   2.744  1.00  0.00           H  
HETATM  115  H43 UNL     1      -3.872  -8.122   0.374  1.00  0.00           H  
HETATM  116  H44 UNL     1      -2.476  -8.744   1.242  1.00  0.00           H  
HETATM  117  H45 UNL     1      -1.136  -7.871  -0.344  1.00  0.00           H  
HETATM  118  H46 UNL     1      -1.580  -6.327  -3.308  1.00  0.00           H  
HETATM  119  H47 UNL     1       0.267  -7.283  -2.976  1.00  0.00           H  
HETATM  120  H48 UNL     1       0.098  -4.980  -4.272  1.00  0.00           H  
HETATM  121  H49 UNL     1       1.018  -3.773  -3.322  1.00  0.00           H  
HETATM  122  H50 UNL     1       1.324  -5.535  -3.045  1.00  0.00           H  
HETATM  123  H51 UNL     1      -0.353  -4.045  -0.201  1.00  0.00           H  
HETATM  124  H52 UNL     1       1.187  -4.263  -1.031  1.00  0.00           H  
HETATM  125  H53 UNL     1       0.375  -5.734  -0.443  1.00  0.00           H  
HETATM  126  H54 UNL     1      -2.004  -3.793  -3.342  1.00  0.00           H  
HETATM  127  H55 UNL     1      -2.231  -3.687  -1.561  1.00  0.00           H  
HETATM  128  H56 UNL     1      -1.938  -1.694  -4.691  1.00  0.00           H  
HETATM  129  H57 UNL     1      -3.392   1.270  -2.900  1.00  0.00           H  
HETATM  130  H58 UNL     1      -1.074   1.585   0.142  1.00  0.00           H  
HETATM  131  H59 UNL     1       0.530   1.911  -0.528  1.00  0.00           H  
HETATM  132  H60 UNL     1      -1.292   3.843   1.037  1.00  0.00           H  
HETATM  133  H61 UNL     1      -0.388   4.341   3.161  1.00  0.00           H  
HETATM  134  H62 UNL     1       0.914   5.286   5.173  1.00  0.00           H  
HETATM  135  H63 UNL     1       6.002   4.094   6.020  1.00  0.00           H  
HETATM  136  H64 UNL     1       5.604   2.428   6.518  1.00  0.00           H  
HETATM  137  H65 UNL     1       4.973   1.504   1.701  1.00  0.00           H  
HETATM  138  H66 UNL     1       1.727   5.830   1.641  1.00  0.00           H  
HETATM  139  H67 UNL     1      -1.102   5.961   1.261  1.00  0.00           H  
HETATM  140  H68 UNL     1       1.561   4.237  -0.040  1.00  0.00           H  
HETATM  141  H69 UNL     1       3.072   6.672  -1.935  1.00  0.00           H  
HETATM  142  H70 UNL     1       2.990   4.352  -1.845  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3   76   77
CONECT    3    4    4   78
CONECT    4    5   79
CONECT    5    6   80   81
CONECT    6    7    7   82
CONECT    7    8   83
CONECT    8    9   84   85
CONECT    9   10   10   86
CONECT   10   11   87
CONECT   11   12   88   89
CONECT   12   13   90   91
CONECT   13   14   92   93
CONECT   14   15   94   95
CONECT   15   16   96   97
CONECT   16   17   98   99
CONECT   17   18  100  101
CONECT   18   19  102  103
CONECT   19   20  104  105
CONECT   20   21   21   22
CONECT   22   23  106  107
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27  108  109
CONECT   27   28  110  111
CONECT   28   29  112
CONECT   29   30   30   31
CONECT   31   32  113  114
CONECT   32   33  115  116
CONECT   33   34  117
CONECT   34   35   35   36
CONECT   36   37   38  118
CONECT   37  119
CONECT   38   39   40   41
CONECT   39  120  121  122
CONECT   40  123  124  125
CONECT   41   42  126  127
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  128
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  129
CONECT   50   51
CONECT   51   52  130  131
CONECT   52   53   67  132
CONECT   53   54
CONECT   54   55   65  133
CONECT   55   56   64
CONECT   56   57   57  134
CONECT   57   58
CONECT   58   59   59   64
CONECT   59   60   61
CONECT   60  135  136
CONECT   61   62   62
CONECT   62   63  137
CONECT   63   64   64
CONECT   65   66   67  138
CONECT   66  139
CONECT   67   68  140
CONECT   68   69
CONECT   69   70   70   71   72
CONECT   71  141
CONECT   72  142
END
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SMILES for HMDB0062367 ((13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA)

CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0062367 ((13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA)

InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,29-30,32,36-38,42,54-55H,4,7,10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b6-5-,9-8-,12-11-/t32-,36-,37-,38+,42-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(13Z,16Z,19Z)-3-Ketodocosatrienoyl-CoAChEBI
(13Z,16Z,19Z)-3-Ketodocosatrienoyl-coenzyme AChEBI
(13Z,16Z,19Z)-3-Oxodocosatrienoyl-coenzyme AChEBI
3-oxo-all-cis-(Omega-3)-docosatrienoyl-CoAChEBI
3-oxo-C22:3(Omega-3)-CoAChEBI
3-Oxo-all-cis-docosa-13,16,19-trienoyl-CoAHMDB
3-Oxo-all-cis-docosa-13,16,19-trienoyl-coenzyme AGenerator, HMDB
3-Oxo-docosa-13,16,19-all-cis-trienoyl-CoAHMDB
3-Keto-docosa-13,16,19-all-cis-trienoyl-CoAHMDB
Chemical FormulaC43H70N7O18P3S
Average Molecular Weight1098.05
Monoisotopic Molecular Weight1097.37109061
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(13Z,16Z,19Z)-3-oxodocosa-13,16,19-trienoyl]sulfanyl}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((3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(13Z,16Z,19Z)-3-oxodocosa-13,16,19-trienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,29-30,32,36-38,42,54-55H,4,7,10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b6-5-,9-8-,12-11-/t32-,36-,37-,38+,42-/m1/s1
InChI KeyUERYNYFAFQPKQI-TYDLXKLOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain 3-oxoacyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose-5-phosphate
  • Pentose phosphate
  • N-glycosyl compound
  • Glycosyl compound
  • Pentose monosaccharide
  • Organic pyrophosphate
  • Monosaccharide phosphate
  • 6-aminopurine
  • Purine
  • Imidazopyrimidine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • Alkyl phosphate
  • 1,3-dicarbonyl compound
  • Pyrimidine
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • Monosaccharide
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Ketone
  • Amino acid or derivatives
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility15 g/lALOGPS
LogP-0.04ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.38ALOGPS
logP1.51ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area380.7 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity268.3 m³·mol⁻¹ChemAxon
Polarizability109.01 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+271.10930932474
DeepCCS[M-H]-269.38530932474
DeepCCS[M-2H]-303.62330932474
DeepCCS[M+Na]+277.58430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA 10V, Positive-QTOFsplash10-000i-5901220100-8116c5b7e31fadfb89412019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA 20V, Positive-QTOFsplash10-000i-1911340000-13ce7e81a26a2c47e7952019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA 40V, Positive-QTOFsplash10-000i-1900010000-a964ef7d89d91c9c816e2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA 10V, Negative-QTOFsplash10-0059-9616240400-694e1dcba3995c88c7972019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA 20V, Negative-QTOFsplash10-003r-5911310100-a58b7ecf27f6a9083c7c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-84078f63d91a9e39ec552019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA 10V, Positive-QTOFsplash10-000t-9000000000-e37b6ab750df695cb1452021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA 20V, Positive-QTOFsplash10-01p9-9300000013-fccb20f14b15e8e032072021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA 40V, Positive-QTOFsplash10-0006-0100390000-9749e5d738110d1836aa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA 10V, Negative-QTOFsplash10-0002-9000000000-66109440106362f5647d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA 20V, Negative-QTOFsplash10-004s-9100101240-f723af02d4adf76b219c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA 40V, Negative-QTOFsplash10-00ou-9101201300-00f460f0bc0774d87e7b2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71627162
PDB IDNot Available
ChEBI ID74608
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available