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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:20:44 UTC

Update Date

2021-09-24 10:20:44 UTC

HMDB ID

HMDB0304511

Secondary Accession Numbers

None

Metabolite Identification

Common Name

trans-delta2-decenoyl-CoA

Description

Trans-delta2-decenoyl-coa, also known as trans-dec-2-enoyl-coa tetraanion or (2e)-decenoyl-coa, is a member of the class of compounds known as medium-chain 2-enoyl coas. Medium-chain 2-enoyl coas are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms. Trans-delta2-decenoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Trans-delta2-decenoyl-coa can be found in a number of food items such as sago palm, macadamia nut, pot marjoram, and pomes, which makes trans-delta2-decenoyl-coa a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533007131517162D          

 66 68  0  0  1  0            999 V2000
   -1.1879   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2121   21.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5621   21.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5292   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2437   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5305   25.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3871   22.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7018   28.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0612   28.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2450   26.2880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8147   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3670   29.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5507   26.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9987   25.9524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3871   20.5130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1206   29.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2807   28.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6726   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1382   27.2800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3871   21.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2069   30.1817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1003   20.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9582   20.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7881   28.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9482   27.7202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6133   29.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4737   28.0336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147   19.2755    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2424   21.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3712   26.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   20.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6726   19.2755    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.0051   25.2065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.1091   23.9803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.9440   24.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285   23.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035   25.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9266   23.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2766   23.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5305   25.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   22.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3312   27.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1702   25.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   24.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5571   24.5934    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8160   24.6380    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   23.4005    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569   20.1005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   21.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   19.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2882   25.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8463   25.7953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8271   26.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6726   20.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9621   27.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 20 16  1  1  0  0  0
 21 12  1  0  0  0  0
 22 11  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 27 23  2  0  0  0  0
 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
 30 24  1  0  0  0  0
 31  2  1  0  0  0  0
 31  3  1  0  0  0  0
 31 17  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 14  1  4  0  0  0
 33 21  2  0  0  0  0
 34 13  1  4  0  0  0
 34 29  2  0  0  0  0
 35 18  2  0  0  0  0
 35 27  1  0  0  0  0
 36 18  1  0  0  0  0
 36 28  2  0  0  0  0
 37 19  2  0  0  0  0
 37 23  1  0  0  0  0
 38 19  1  0  0  0  0
 38 28  1  0  0  0  0
 30 38  1  1  0  0  0
 39 21  1  0  0  0  0
 40 22  2  0  0  0  0
 24 41  1  6  0  0  0
 26 42  1  6  0  0  0
 43 29  1  0  0  0  0
 51 16  1  0  0  0  0
 52 17  1  0  0  0  0
 53 20  1  0  0  0  0
 53 30  1  0  0  0  0
 25 54  1  1  0  0  0
 56 44  1  0  0  0  0
 56 45  1  0  0  0  0
 56 46  2  0  0  0  0
 56 54  1  0  0  0  0
 57 47  1  0  0  0  0
 57 48  2  0  0  0  0
 57 51  1  0  0  0  0
 57 55  1  0  0  0  0
 58 49  1  0  0  0  0
 58 50  2  0  0  0  0
 58 52  1  0  0  0  0
 58 55  1  0  0  0  0
 59 15  1  0  0  0  0
 59 22  1  0  0  0  0
 60 10  1  0  0  0  0
 61 11  1  0  0  0  0
 20 62  1  6  0  0  0
 24 63  1  1  0  0  0
 25 64  1  1  0  0  0
 26 65  1  6  0  0  0
 30 66  1  6  0  0  0
M  CHG  4  39  -1  43  -1  44  -1  45  -1
M  END

HMDB0304511
     RDKit          3D
trans-delta2-decenoyl-CoA
107109  0  0  0  0  0  0  0  0999 V2000
  -16.4680   -2.6252   -2.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1583   -2.7761   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5010   -1.4420   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1599   -1.4267   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3752   -1.8020    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2214   -1.9303    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2997   -0.8160    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5029   -0.3754    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1411   -0.4606    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3440   -0.0258   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9317    0.4146   -1.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5769   -0.0692   -0.5443 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405   -0.4792    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184    0.6904    2.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195    1.8312    1.4758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734    2.0404    1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363    1.1763    2.2733 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.6598    3.2398    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    2.8018   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    2.0536    0.5951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    2.3711    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    3.4991   -0.3164 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8085    1.6350    1.1079 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5013    2.5065    1.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    1.0988    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    0.1463   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    2.2568   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.4214    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -0.6499    1.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -1.2936    2.0972 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6798   -2.1820    3.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063   -2.1210    0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -0.0053    2.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6091   -0.4736    2.8000 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8955   -0.3757    4.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -2.0297    2.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    0.6091    1.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464    0.2391    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393    1.1515   -0.1716 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8286    1.0499    0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830    1.2125   -0.7510 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9517    0.6208   -0.4210 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0372    1.2692    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0483    0.4207    0.2975 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6584   -0.7932   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3403   -1.9845   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6795   -2.1114    0.3312 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7010   -3.0854   -0.6057 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4313   -2.9685   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7850   -1.7927   -1.0159 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3591   -0.6532   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087    0.6590   -1.9441 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3311    1.3098   -3.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    0.7721   -1.6033 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8630    1.6421   -2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6173    0.9689   -3.2931 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.0066    0.6280   -4.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946   -0.5064   -2.5653 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.2245    1.9259   -3.3069 O   0  0  0  0  0  1  0  0  0  0  0  0
  -16.2668   -2.4923   -3.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9928   -1.7022   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0981   -3.5247   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4872   -3.0540   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5087   -3.5214   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1268   -0.6669   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3260   -1.1305   -2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4008   -2.0556   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8330   -0.3553   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8791   -2.8366    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2071   -1.1719    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5747   -2.3642    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6092   -2.8223    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6224   -1.0610    2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8999    0.0519    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8786    0.0379   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7577   -0.8683    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8577   -0.6306    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4247   -1.3789    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2950    0.8796    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638    0.4720    3.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    3.8406    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    3.8643    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    2.1873   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    3.6603   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    0.8100    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    2.9436    2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.0261   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -0.8753   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    0.5040   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    2.4184   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    1.9127   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    3.1648   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907    1.1518    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755   -0.0206   -0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9828   -1.4729    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696   -2.1900    2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9898   -0.8206    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244    0.2753    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    2.1907   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824    2.3263   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0153    2.3230    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2536   -2.9470    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1278   -1.3923    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9527   -3.8818   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2811   -0.3990   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4715    1.6533   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0808   -0.2241   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 41 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 56 59  1  0
 54 39  1  0
 51 42  1  0
 51 45  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  2 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  6 72  1  0
  7 73  1  0
  7 74  1  0
  8 75  1  0
  9 76  1  0
 13 77  1  0
 13 78  1  0
 14 79  1  0
 14 80  1  0
 18 81  1  0
 18 82  1  0
 19 83  1  0
 19 84  1  0
 23 85  1  1
 24 86  1  0
 26 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 27 91  1  0
 27 92  1  0
 28 93  1  0
 28 94  1  0
 32 95  1  0
 36 96  1  0
 38 97  1  0
 38 98  1  0
 39 99  1  6
 41100  1  6
 43101  1  0
 47102  1  0
 47103  1  0
 49104  1  0
 52105  1  6
 53106  1  0
 54107  1  1
M  CHG  4  17  -1  22  -1  58  -1  59  -1
M  END


  Mrv1533007131517162D          

 66 68  0  0  1  0            999 V2000
   -1.1879   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2121   21.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5621   21.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5292   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2437   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5305   25.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3871   22.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7018   28.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0612   28.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2450   26.2880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8147   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3670   29.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5507   26.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9987   25.9524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3871   20.5130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1206   29.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2807   28.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6726   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1382   27.2800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3871   21.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2069   30.1817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1003   20.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9582   20.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7881   28.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9482   27.7202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6133   29.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4737   28.0336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147   19.2755    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2424   21.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3712   26.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   20.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6726   19.2755    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.0051   25.2065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.1091   23.9803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.9440   24.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285   23.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035   25.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9266   23.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2766   23.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5305   25.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   22.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3312   27.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1702   25.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   24.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5571   24.5934    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8160   24.6380    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   23.4005    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569   20.1005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   21.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   19.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2882   25.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8463   25.7953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8271   26.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6726   20.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9621   27.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 20 16  1  1  0  0  0
 21 12  1  0  0  0  0
 22 11  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 27 23  2  0  0  0  0
 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
 30 24  1  0  0  0  0
 31  2  1  0  0  0  0
 31  3  1  0  0  0  0
 31 17  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 14  1  4  0  0  0
 33 21  2  0  0  0  0
 34 13  1  4  0  0  0
 34 29  2  0  0  0  0
 35 18  2  0  0  0  0
 35 27  1  0  0  0  0
 36 18  1  0  0  0  0
 36 28  2  0  0  0  0
 37 19  2  0  0  0  0
 37 23  1  0  0  0  0
 38 19  1  0  0  0  0
 38 28  1  0  0  0  0
 30 38  1  1  0  0  0
 39 21  1  0  0  0  0
 40 22  2  0  0  0  0
 24 41  1  6  0  0  0
 26 42  1  6  0  0  0
 43 29  1  0  0  0  0
 51 16  1  0  0  0  0
 52 17  1  0  0  0  0
 53 20  1  0  0  0  0
 53 30  1  0  0  0  0
 25 54  1  1  0  0  0
 56 44  1  0  0  0  0
 56 45  1  0  0  0  0
 56 46  2  0  0  0  0
 56 54  1  0  0  0  0
 57 47  1  0  0  0  0
 57 48  2  0  0  0  0
 57 51  1  0  0  0  0
 57 55  1  0  0  0  0
 58 49  1  0  0  0  0
 58 50  2  0  0  0  0
 58 52  1  0  0  0  0
 58 55  1  0  0  0  0
 59 15  1  0  0  0  0
 59 22  1  0  0  0  0
 60 10  1  0  0  0  0
 61 11  1  0  0  0  0
 20 62  1  6  0  0  0
 24 63  1  1  0  0  0
 25 64  1  1  0  0  0
 26 65  1  6  0  0  0
 30 66  1  6  0  0  0
M  CHG  4  39  -1  43  -1  44  -1  45  -1
M  END
> <DATABASE_ID>
HMDB0304511

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCCC)=C(\[H])C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b11-10+/t20-,24-,25-,26+,30-/m1/s1

> <INCHI_KEY>
MGNBGCRQQFMNBM-YJHHLLFWSA-J

> <FORMULA>
C31H48N7O17P3S

> <MOLECULAR_WEIGHT>
915.74

> <EXACT_MASS>
915.206219601

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
85.59559268155877

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2E)-dec-2-enoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
-2.600989519677894

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8896342747149424

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8194563938669224

> <JCHEM_PKA_STRONGEST_BASIC>
6.426978816180786

> <JCHEM_POLAR_SURFACE_AREA>
381.9300000000001

> <JCHEM_REFRACTIVITY>
230.03580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(2E)-dec-2-enoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304511
     RDKit          3D
trans-delta2-decenoyl-CoA
107109  0  0  0  0  0  0  0  0999 V2000
  -16.4680   -2.6252   -2.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1583   -2.7761   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5010   -1.4420   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1599   -1.4267   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3752   -1.8020    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2214   -1.9303    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2997   -0.8160    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5029   -0.3754    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1411   -0.4606    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3440   -0.0258   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9317    0.4146   -1.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5769   -0.0692   -0.5443 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405   -0.4792    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184    0.6904    2.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195    1.8312    1.4758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734    2.0404    1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363    1.1763    2.2733 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.6598    3.2398    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    2.8018   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    2.0536    0.5951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    2.3711    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    3.4991   -0.3164 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8085    1.6350    1.1079 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5013    2.5065    1.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    1.0988    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    0.1463   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    2.2568   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.4214    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -0.6499    1.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -1.2936    2.0972 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6798   -2.1820    3.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063   -2.1210    0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -0.0053    2.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6091   -0.4736    2.8000 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8955   -0.3757    4.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -2.0297    2.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    0.6091    1.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464    0.2391    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393    1.1515   -0.1716 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8286    1.0499    0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830    1.2125   -0.7510 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9517    0.6208   -0.4210 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0372    1.2692    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0483    0.4207    0.2975 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6584   -0.7932   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3403   -1.9845   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6795   -2.1114    0.3312 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7010   -3.0854   -0.6057 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4313   -2.9685   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7850   -1.7927   -1.0159 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3591   -0.6532   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087    0.6590   -1.9441 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3311    1.3098   -3.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    0.7721   -1.6033 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8630    1.6421   -2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6173    0.9689   -3.2931 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.0066    0.6280   -4.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946   -0.5064   -2.5653 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.2245    1.9259   -3.3069 O   0  0  0  0  0  1  0  0  0  0  0  0
  -16.2668   -2.4923   -3.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9928   -1.7022   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0981   -3.5247   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4872   -3.0540   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5087   -3.5214   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1268   -0.6669   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3260   -1.1305   -2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4008   -2.0556   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8330   -0.3553   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8791   -2.8366    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2071   -1.1719    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5747   -2.3642    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6092   -2.8223    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6224   -1.0610    2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8999    0.0519    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8786    0.0379   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7577   -0.8683    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8577   -0.6306    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4247   -1.3789    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2950    0.8796    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638    0.4720    3.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    3.8406    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    3.8643    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    2.1873   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    3.6603   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    0.8100    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    2.9436    2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.0261   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -0.8753   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    0.5040   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    2.4184   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    1.9127   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    3.1648   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907    1.1518    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755   -0.0206   -0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9828   -1.4729    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696   -2.1900    2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9898   -0.8206    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244    0.2753    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    2.1907   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824    2.3263   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0153    2.3230    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2536   -2.9470    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1278   -1.3923    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9527   -3.8818   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2811   -0.3990   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4715    1.6533   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0808   -0.2241   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 41 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 56 59  1  0
 54 39  1  0
 51 42  1  0
 51 45  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  2 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  6 72  1  0
  7 73  1  0
  7 74  1  0
  8 75  1  0
  9 76  1  0
 13 77  1  0
 13 78  1  0
 14 79  1  0
 14 80  1  0
 18 81  1  0
 18 82  1  0
 19 83  1  0
 19 84  1  0
 23 85  1  1
 24 86  1  0
 26 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 27 91  1  0
 27 92  1  0
 28 93  1  0
 28 94  1  0
 32 95  1  0
 36 96  1  0
 38 97  1  0
 38 98  1  0
 39 99  1  6
 41100  1  6
 43101  1  0
 47102  1  0
 47103  1  0
 49104  1  0
 52105  1  6
 53106  1  0
 54107  1  1
M  CHG  4  17  -1  22  -1  58  -1  59  -1
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -2.217  37.521   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.663  39.831   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.583  39.831   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.884  38.291   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.450  37.521   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.784  38.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.117  37.521   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.451  38.291   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.785  37.521   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.118  38.291   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.452  37.521   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.788  38.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.122  37.521   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.787  37.521   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.453  38.291   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.124  48.301   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.123  41.371   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.910  52.371   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.981  53.663   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.457  49.071   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.454  37.521   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.786  38.291   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.418  54.181   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.895  49.589   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.864  48.444   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.123  38.291   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.825  54.808   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.257  52.650   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.789  37.521   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.125  50.923   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.123  39.831   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      33.986  56.339   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      15.121  38.291   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      20.455  38.291   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      35.071  53.902   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      33.503  51.744   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      31.011  54.808   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      30.751  52.329   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      16.454  35.981   0.000  0.00  0.00           O-1
HETATM   40  O   UNK     0       9.786  39.831   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      32.426  49.428   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      24.456  37.521   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      21.789  35.981   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0      28.009  47.052   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0      30.070  44.763   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0      27.895  44.877   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      26.560  44.657   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      25.020  47.325   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      25.996  43.681   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      22.916  43.681   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      27.124  46.761   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      24.456  42.141   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      28.618  50.602   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      30.184  46.938   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      24.456  45.221   0.000  0.00  0.00           O+0
HETATM   56  P   UNK     0      29.040  45.908   0.000  0.00  0.00           P+0
HETATM   57  P   UNK     0      25.790  45.991   0.000  0.00  0.00           P+0
HETATM   58  P   UNK     0      24.456  43.681   0.000  0.00  0.00           P+0
HETATM   59  S   UNK     0      11.119  37.521   0.000  0.00  0.00           S+0
HETATM   60  H   UNK     0       7.118  39.831   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.452  35.981   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      28.538  47.533   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      31.447  48.151   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      29.544  49.951   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      21.789  39.061   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      31.663  51.003   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   31                                                            
CONECT    3   31                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   60                                                  
CONECT   11   10   22   61                                                  
CONECT   12   13   21                                                       
CONECT   13   12   34                                                       
CONECT   14   15   33                                                       
CONECT   15   14   59                                                       
CONECT   16   20   51                                                       
CONECT   17   31   52                                                       
CONECT   18   35   36                                                       
CONECT   19   37   38                                                       
CONECT   20   16   25   53   62                                             
CONECT   21   12   33   39                                                  
CONECT   22   11   40   59                                                  
CONECT   23   27   28   37                                                  
CONECT   24   25   30   41   63                                             
CONECT   25   20   24   54   64                                             
CONECT   26   29   31   42   65                                             
CONECT   27   23   32   35                                                  
CONECT   28   23   36   38                                                  
CONECT   29   26   34   43                                                  
CONECT   30   24   38   53   66                                             
CONECT   31    2    3   17   26                                             
CONECT   32   27                                                            
CONECT   33   14   21                                                       
CONECT   34   13   29                                                       
CONECT   35   18   27                                                       
CONECT   36   18   28                                                       
CONECT   37   19   23                                                       
CONECT   38   19   28   30                                                  
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   24                                                            
CONECT   42   26                                                            
CONECT   43   29                                                            
CONECT   44   56                                                            
CONECT   45   56                                                            
CONECT   46   56                                                            
CONECT   47   57                                                            
CONECT   48   57                                                            
CONECT   49   58                                                            
CONECT   50   58                                                            
CONECT   51   16   57                                                       
CONECT   52   17   58                                                       
CONECT   53   20   30                                                       
CONECT   54   25   56                                                       
CONECT   55   57   58                                                       
CONECT   56   44   45   46   54                                             
CONECT   57   47   48   51   55                                             
CONECT   58   49   50   52   55                                             
CONECT   59   15   22                                                       
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   20                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   30                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

COMPND    HMDB0304511
HETATM    1  C1  UNL     1     -16.468  -2.625  -2.413  1.00  0.00           C  
HETATM    2  C2  UNL     1     -15.158  -2.776  -1.611  1.00  0.00           C  
HETATM    3  C3  UNL     1     -14.501  -1.442  -1.613  1.00  0.00           C  
HETATM    4  C4  UNL     1     -13.160  -1.427  -0.873  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.375  -1.802   0.536  1.00  0.00           C  
HETATM    6  C6  UNL     1     -12.221  -1.930   1.438  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.300  -0.816   1.717  1.00  0.00           C  
HETATM    8  C8  UNL     1     -10.503  -0.375   0.577  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.141  -0.461   0.631  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.344  -0.026  -0.502  1.00  0.00           C  
HETATM   11  O1  UNL     1      -8.932   0.415  -1.526  1.00  0.00           O  
HETATM   12  S1  UNL     1      -6.577  -0.069  -0.544  1.00  0.00           S  
HETATM   13  C11 UNL     1      -5.940  -0.479   1.115  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.218   0.690   2.052  1.00  0.00           C  
HETATM   15  N1  UNL     1      -5.519   1.831   1.476  1.00  0.00           N  
HETATM   16  C13 UNL     1      -4.273   2.040   1.579  1.00  0.00           C  
HETATM   17  O2  UNL     1      -3.436   1.176   2.273  1.00  0.00           O1-
HETATM   18  C14 UNL     1      -3.660   3.240   0.948  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.598   2.802  -0.040  1.00  0.00           C  
HETATM   20  N2  UNL     1      -1.543   2.054   0.595  1.00  0.00           N  
HETATM   21  C16 UNL     1      -0.311   2.371   0.475  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.017   3.499  -0.316  1.00  0.00           O1-
HETATM   23  C17 UNL     1       0.808   1.635   1.108  1.00  0.00           C  
HETATM   24  O4  UNL     1       1.501   2.507   1.924  1.00  0.00           O  
HETATM   25  C18 UNL     1       1.723   1.099   0.055  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.034   0.146  -0.884  1.00  0.00           C  
HETATM   27  C20 UNL     1       2.261   2.257  -0.776  1.00  0.00           C  
HETATM   28  C21 UNL     1       2.913   0.421   0.666  1.00  0.00           C  
HETATM   29  O5  UNL     1       2.575  -0.650   1.483  1.00  0.00           O  
HETATM   30  P1  UNL     1       4.020  -1.294   2.097  1.00  0.00           P  
HETATM   31  O6  UNL     1       3.680  -2.182   3.255  1.00  0.00           O  
HETATM   32  O7  UNL     1       4.806  -2.121   0.857  1.00  0.00           O  
HETATM   33  O8  UNL     1       5.020  -0.005   2.550  1.00  0.00           O  
HETATM   34  P2  UNL     1       6.609  -0.474   2.800  1.00  0.00           P  
HETATM   35  O9  UNL     1       6.895  -0.376   4.297  1.00  0.00           O  
HETATM   36  O10 UNL     1       6.921  -2.030   2.223  1.00  0.00           O  
HETATM   37  O11 UNL     1       7.646   0.609   1.983  1.00  0.00           O  
HETATM   38  C22 UNL     1       7.646   0.239   0.637  1.00  0.00           C  
HETATM   39  C23 UNL     1       8.539   1.152  -0.172  1.00  0.00           C  
HETATM   40  O12 UNL     1       9.829   1.050   0.335  1.00  0.00           O  
HETATM   41  C24 UNL     1      10.683   1.213  -0.751  1.00  0.00           C  
HETATM   42  N3  UNL     1      11.952   0.621  -0.421  1.00  0.00           N  
HETATM   43  C25 UNL     1      13.037   1.269   0.117  1.00  0.00           C  
HETATM   44  N4  UNL     1      14.048   0.421   0.298  1.00  0.00           N  
HETATM   45  C26 UNL     1      13.658  -0.793  -0.113  1.00  0.00           C  
HETATM   46  C27 UNL     1      14.340  -1.985  -0.129  1.00  0.00           C  
HETATM   47  N5  UNL     1      15.680  -2.111   0.331  1.00  0.00           N  
HETATM   48  N6  UNL     1      13.701  -3.085  -0.606  1.00  0.00           N  
HETATM   49  C28 UNL     1      12.431  -2.969  -1.041  1.00  0.00           C  
HETATM   50  N7  UNL     1      11.785  -1.793  -1.016  1.00  0.00           N  
HETATM   51  C29 UNL     1      12.359  -0.653  -0.555  1.00  0.00           C  
HETATM   52  C30 UNL     1      10.009   0.659  -1.944  1.00  0.00           C  
HETATM   53  O13 UNL     1      10.331   1.310  -3.130  1.00  0.00           O  
HETATM   54  C31 UNL     1       8.547   0.772  -1.603  1.00  0.00           C  
HETATM   55  O14 UNL     1       7.863   1.642  -2.433  1.00  0.00           O  
HETATM   56  P3  UNL     1       6.617   0.969  -3.293  1.00  0.00           P  
HETATM   57  O15 UNL     1       7.007   0.628  -4.735  1.00  0.00           O  
HETATM   58  O16 UNL     1       6.195  -0.506  -2.565  1.00  0.00           O1-
HETATM   59  O17 UNL     1       5.225   1.926  -3.307  1.00  0.00           O1-
HETATM   60  H1  UNL     1     -16.267  -2.492  -3.490  1.00  0.00           H  
HETATM   61  H2  UNL     1     -16.993  -1.702  -2.061  1.00  0.00           H  
HETATM   62  H3  UNL     1     -17.098  -3.525  -2.283  1.00  0.00           H  
HETATM   63  H4  UNL     1     -15.487  -3.054  -0.577  1.00  0.00           H  
HETATM   64  H5  UNL     1     -14.509  -3.521  -2.083  1.00  0.00           H  
HETATM   65  H6  UNL     1     -15.127  -0.667  -1.110  1.00  0.00           H  
HETATM   66  H7  UNL     1     -14.326  -1.130  -2.659  1.00  0.00           H  
HETATM   67  H8  UNL     1     -12.401  -2.056  -1.341  1.00  0.00           H  
HETATM   68  H9  UNL     1     -12.833  -0.355  -1.000  1.00  0.00           H  
HETATM   69  H10 UNL     1     -13.879  -2.837   0.503  1.00  0.00           H  
HETATM   70  H11 UNL     1     -14.207  -1.172   1.005  1.00  0.00           H  
HETATM   71  H12 UNL     1     -12.575  -2.364   2.445  1.00  0.00           H  
HETATM   72  H13 UNL     1     -11.609  -2.822   1.039  1.00  0.00           H  
HETATM   73  H14 UNL     1     -10.622  -1.061   2.603  1.00  0.00           H  
HETATM   74  H15 UNL     1     -11.900   0.052   2.150  1.00  0.00           H  
HETATM   75  H16 UNL     1     -10.879   0.038  -0.318  1.00  0.00           H  
HETATM   76  H17 UNL     1      -8.758  -0.868   1.551  1.00  0.00           H  
HETATM   77  H18 UNL     1      -4.858  -0.631   1.053  1.00  0.00           H  
HETATM   78  H19 UNL     1      -6.425  -1.379   1.539  1.00  0.00           H  
HETATM   79  H20 UNL     1      -7.295   0.880   2.145  1.00  0.00           H  
HETATM   80  H21 UNL     1      -5.764   0.472   3.035  1.00  0.00           H  
HETATM   81  H22 UNL     1      -4.411   3.841   0.400  1.00  0.00           H  
HETATM   82  H23 UNL     1      -3.180   3.864   1.735  1.00  0.00           H  
HETATM   83  H24 UNL     1      -3.097   2.187  -0.845  1.00  0.00           H  
HETATM   84  H25 UNL     1      -2.141   3.660  -0.566  1.00  0.00           H  
HETATM   85  H26 UNL     1       0.408   0.810   1.739  1.00  0.00           H  
HETATM   86  H27 UNL     1       0.859   2.944   2.551  1.00  0.00           H  
HETATM   87  H28 UNL     1       1.611   0.026  -1.821  1.00  0.00           H  
HETATM   88  H29 UNL     1       0.987  -0.875  -0.415  1.00  0.00           H  
HETATM   89  H30 UNL     1       0.021   0.504  -1.169  1.00  0.00           H  
HETATM   90  H31 UNL     1       1.573   2.418  -1.638  1.00  0.00           H  
HETATM   91  H32 UNL     1       3.233   1.913  -1.211  1.00  0.00           H  
HETATM   92  H33 UNL     1       2.414   3.165  -0.184  1.00  0.00           H  
HETATM   93  H34 UNL     1       3.591   1.152   1.185  1.00  0.00           H  
HETATM   94  H35 UNL     1       3.575  -0.021  -0.134  1.00  0.00           H  
HETATM   95  H36 UNL     1       4.983  -1.473   0.131  1.00  0.00           H  
HETATM   96  H37 UNL     1       7.870  -2.190   2.059  1.00  0.00           H  
HETATM   97  H38 UNL     1       7.990  -0.821   0.552  1.00  0.00           H  
HETATM   98  H39 UNL     1       6.624   0.275   0.226  1.00  0.00           H  
HETATM   99  H40 UNL     1       8.135   2.191  -0.006  1.00  0.00           H  
HETATM  100  H41 UNL     1      10.882   2.326  -0.850  1.00  0.00           H  
HETATM  101  H42 UNL     1      13.015   2.323   0.342  1.00  0.00           H  
HETATM  102  H43 UNL     1      16.254  -2.947   0.077  1.00  0.00           H  
HETATM  103  H44 UNL     1      16.128  -1.392   0.925  1.00  0.00           H  
HETATM  104  H45 UNL     1      11.953  -3.882  -1.418  1.00  0.00           H  
HETATM  105  H46 UNL     1      10.281  -0.399  -2.083  1.00  0.00           H  
HETATM  106  H47 UNL     1       9.471   1.653  -3.522  1.00  0.00           H  
HETATM  107  H48 UNL     1       8.081  -0.224  -1.725  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8   73   74
CONECT    8    9    9   75
CONECT    9   10   76
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   16
CONECT   16   17   18
CONECT   18   19   81   82
CONECT   19   20   83   84
CONECT   20   21   21
CONECT   21   22   23
CONECT   23   24   25   85
CONECT   24   86
CONECT   25   26   27   28
CONECT   26   87   88   89
CONECT   27   90   91   92
CONECT   28   29   93   94
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   95
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36   96
CONECT   37   38
CONECT   38   39   97   98
CONECT   39   40   54   99
CONECT   40   41
CONECT   41   42   52  100
CONECT   42   43   51
CONECT   43   44   44  101
CONECT   44   45
CONECT   45   46   46   51
CONECT   46   47   48
CONECT   47  102  103
CONECT   48   49   49
CONECT   49   50  104
CONECT   50   51   51
CONECT   52   53   54  105
CONECT   53  106
CONECT   54   55  107
CONECT   55   56
CONECT   56   57   57   58   59
END

HMDB0304511
     RDKit          3D
trans-delta2-decenoyl-CoA
107109  0  0  0  0  0  0  0  0999 V2000
  -16.4680   -2.6252   -2.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1583   -2.7761   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5010   -1.4420   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1599   -1.4267   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3752   -1.8020    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2214   -1.9303    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2997   -0.8160    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5029   -0.3754    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1411   -0.4606    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3440   -0.0258   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9317    0.4146   -1.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5769   -0.0692   -0.5443 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405   -0.4792    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184    0.6904    2.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195    1.8312    1.4758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734    2.0404    1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363    1.1763    2.2733 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.6598    3.2398    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    2.8018   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    2.0536    0.5951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    2.3711    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    3.4991   -0.3164 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8085    1.6350    1.1079 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5013    2.5065    1.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    1.0988    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    0.1463   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    2.2568   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.4214    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -0.6499    1.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -1.2936    2.0972 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6798   -2.1820    3.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063   -2.1210    0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -0.0053    2.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6091   -0.4736    2.8000 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8955   -0.3757    4.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -2.0297    2.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    0.6091    1.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464    0.2391    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393    1.1515   -0.1716 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8286    1.0499    0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830    1.2125   -0.7510 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9517    0.6208   -0.4210 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0372    1.2692    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0483    0.4207    0.2975 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6584   -0.7932   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3403   -1.9845   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6795   -2.1114    0.3312 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7010   -3.0854   -0.6057 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4313   -2.9685   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7850   -1.7927   -1.0159 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3591   -0.6532   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087    0.6590   -1.9441 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3311    1.3098   -3.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    0.7721   -1.6033 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8630    1.6421   -2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6173    0.9689   -3.2931 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.0066    0.6280   -4.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946   -0.5064   -2.5653 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.2245    1.9259   -3.3069 O   0  0  0  0  0  1  0  0  0  0  0  0
  -16.2668   -2.4923   -3.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9928   -1.7022   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0981   -3.5247   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4872   -3.0540   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5087   -3.5214   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1268   -0.6669   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3260   -1.1305   -2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4008   -2.0556   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8330   -0.3553   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8791   -2.8366    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2071   -1.1719    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5747   -2.3642    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6092   -2.8223    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6224   -1.0610    2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8999    0.0519    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8786    0.0379   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7577   -0.8683    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8577   -0.6306    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4247   -1.3789    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2950    0.8796    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638    0.4720    3.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    3.8406    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    3.8643    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    2.1873   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    3.6603   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    0.8100    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    2.9436    2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.0261   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -0.8753   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    0.5040   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    2.4184   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    1.9127   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    3.1648   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907    1.1518    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755   -0.0206   -0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9828   -1.4729    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696   -2.1900    2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9898   -0.8206    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244    0.2753    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    2.1907   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824    2.3263   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0153    2.3230    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2536   -2.9470    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1278   -1.3923    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9527   -3.8818   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2811   -0.3990   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4715    1.6533   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0808   -0.2241   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 41 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 56 59  1  0
 54 39  1  0
 51 42  1  0
 51 45  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  2 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  6 72  1  0
  7 73  1  0
  7 74  1  0
  8 75  1  0
  9 76  1  0
 13 77  1  0
 13 78  1  0
 14 79  1  0
 14 80  1  0
 18 81  1  0
 18 82  1  0
 19 83  1  0
 19 84  1  0
 23 85  1  1
 24 86  1  0
 26 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 27 91  1  0
 27 92  1  0
 28 93  1  0
 28 94  1  0
 32 95  1  0
 36 96  1  0
 38 97  1  0
 38 98  1  0
 39 99  1  6
 41100  1  6
 43101  1  0
 47102  1  0
 47103  1  0
 49104  1  0
 52105  1  6
 53106  1  0
 54107  1  1
M  CHG  4  17  -1  22  -1  58  -1  59  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-Decenoyl-CoA	ChEBI
trans-2,3-Didehydroacyl-CoA (C10)(4-)	ChEBI
trans-2-Decenoyl-coenzyme A tetraanion	ChEBI
trans-2-Decenoyl-coenzyme A(4-)	ChEBI
trans-Dec-2-enoyl-CoA tetraanion	ChEBI

Chemical Formula

C₃₁H₄₈N₇O₁₇P₃S

Average Molecular Weight

915.74

Monoisotopic Molecular Weight

915.206219601

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2E)-dec-2-enoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(2E)-dec-2-enoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCC)=C(\[H])C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b11-10+/t20-,24-,25-,26+,30-/m1/s1

InChI Key

MGNBGCRQQFMNBM-YJHHLLFWSA-J

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Medium-chain 2-enoyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

2,3-trans-enoyl CoA(4-) (CHEBI:61406 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.99	ALOGPS
logP	-2.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	6.43	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	381.93 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	230.04 m³·mol⁻¹	ChemAxon
Polarizability	85.6 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	270.812	32859911
AllCCS	[M+H-H2O]+	271.295	32859911
AllCCS	[M+Na]+	270.165	32859911
AllCCS	[M+NH4]+	270.316	32859911
AllCCS	[M-H]-	277.639	32859911
AllCCS	[M+Na-2H]-	282.316	32859911
AllCCS	[M+HCOO]-	287.483	32859911
DeepCCS	[M-2H]-	288.552	30932474
DeepCCS	[M+Na]+	263.29	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031219

KNApSAcK ID

Not Available

Chemspider ID

26332223

KEGG Compound ID

Not Available

BioCyc ID

T2-DECENOYL-COA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50909850

PDB ID

Not Available

ChEBI ID

61406

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for trans-delta2-decenoyl-CoA (HMDB0304511)

MOL for HMDB0304511 (trans-delta2-decenoyl-CoA)

3D MOL for HMDB0304511 (trans-delta2-decenoyl-CoA)

3D SDF for HMDB0304511 (trans-delta2-decenoyl-CoA)

3D-SDF for HMDB0304511 (trans-delta2-decenoyl-CoA)

PDB for HMDB0304511 (trans-delta2-decenoyl-CoA)

3D PDB for HMDB0304511 (trans-delta2-decenoyl-CoA)

SMILES for HMDB0304511 (trans-delta2-decenoyl-CoA)

INCHI for HMDB0304511 (trans-delta2-decenoyl-CoA)

Structure for HMDB0304511 (trans-delta2-decenoyl-CoA)

3D Structure for HMDB0304511 (trans-delta2-decenoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices