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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:38 UTC

Update Date

2022-03-07 02:49:13 UTC

HMDB ID

HMDB0002137

Secondary Accession Numbers

HMDB02137

Metabolite Identification

Common Name

trans-3-Decenoyl-CoA

Description

trans-3-Decenoyl-CoA is an intermediate in fatty acid metabolism. trans-3-Decenoyl-CoA is the substrate of medium-chain acyl-CoA dehydrogenase (MCAD, EC 1.3.99.3) MCAD acts on C4-C16 acyl-CoAs with its peak activity toward medium-chain (C6-C12) substrates. MCAD is a key enzyme for the beta-oxidation of fatty acids. MCAD deficiency is caused by mutation in the medium-chain acyl-CoA dehydrogenase gene (ACADM; OMIM 607008 ). Inherited deficiency of medium-chain acyl-CoA dehydrogenase is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. The disorder may be severe, and even fatal, in young patients. It has been reported that between 19 and 25% of patients with undiagnosed deficiency of MCAD die during their first episode of metabolic decompensation. (PMID: 15850406 ).

Structure

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

  Mrv0541 02231219232D          

 59 61  0  0  1  0            999 V2000
   25.9758   -8.4145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6986   -8.0832    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.2730   -9.1059    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.6943   -8.9591    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.1818  -10.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   -8.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0880  -10.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6046   -9.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2517   -7.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0864   -7.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9412   -8.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3107   -8.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4475   -9.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7567   -9.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7892   -8.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7068  -10.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0312   -8.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3574   -9.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2054   -8.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0482   -7.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8138   -9.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1405  -11.5995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1405  -12.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453  -11.4383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9308  -12.6759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453  -13.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0434   -9.3390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8861   -9.0451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3990   -9.4803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9130  -10.1469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1832   -9.7367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3967  -10.8153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8515   -9.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3598  -11.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6219  -12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3598  -12.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8688   -9.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453  -13.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6219   -9.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1157   -8.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2057   -8.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5319   -9.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9308  -11.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -9.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7116   -8.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4647   -9.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1330   -8.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9931   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6614   -7.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2400   -7.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4145   -8.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5717   -8.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5544   -8.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0828   -7.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3075   -8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8186   -8.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1503   -8.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3972   -8.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7289   -8.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 55  1  0  0  0  0
  1 59  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 39 16  1  6  0  0  0
 19 44  2  0  0  0  0
 20 47  2  0  0  0  0
 21 59  2  0  0  0  0
 32 22  1  1  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  2  0  0  0  0
 24 43  1  0  0  0  0
 25 38  1  0  0  0  0
 25 43  2  0  0  0  0
 26 38  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 47  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  1  0  0  0
 34 36  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 56  1  0  0  0  0
 53 55  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

HMDB0002137
     RDKit          3D
trans-3-Decenoyl-CoA
111113  0  0  0  0  0  0  0  0999 V2000
   13.9440   -2.1364    1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7416   -1.4296    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979   -1.1346   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5847   -0.4345   -1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8298   -0.0946   -3.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    0.8415   -3.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5603    0.5247   -2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037    1.2539   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9083    0.8192   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8978    1.8790   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0543    2.8987    0.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143    1.7773   -1.6062 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2412    0.2326   -2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -0.9063   -1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917   -0.7601   -0.9688 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    0.1855    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354    1.0504    0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    0.1863    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    1.2398    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    1.2303    2.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    1.4576    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    1.6846    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001    1.4336    1.8551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1941    1.1475    3.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    0.4082    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    0.7997   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -0.9144    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    0.2495    1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -0.1495    2.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -0.3223    3.5292 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1906   -1.4319    4.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4828    1.1277    4.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131   -0.5534    2.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566   -1.9289    2.5637 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3191   -3.1655    2.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710   -1.8280    4.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4879   -1.9682    1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5487   -0.8013    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7273   -0.8078   -0.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9328   -0.9058    0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8520   -0.2029   -0.2811 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0621    0.0970    0.4489 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2257    0.5662    1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5492    0.6959    1.9628 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2387    0.3037    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5908    0.2312    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5099    0.6327    1.6354 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0042   -0.2159   -0.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0957   -0.5789   -1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7820   -0.5082   -1.2478 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2972   -0.0672   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0747    1.0655   -0.6026 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6322    1.7515   -1.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7263    0.4540   -0.9773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7916    0.1301   -2.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5912    0.8584   -3.2343 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9143    1.9926   -2.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4157   -0.2987   -3.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2821    1.3564   -4.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2075   -3.2259    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2009   -1.6586    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8646   -1.9809    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5417   -2.1156   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2209   -0.5136    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9354   -0.6105   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5231   -2.1444   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0496    0.4847   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4992   -1.0623   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5665    0.3629   -3.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5085   -1.0515   -3.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    1.8589   -2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2783    1.0534   -4.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0057   -0.4004   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5880    2.1660   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5468   -0.1320   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2285    0.7234    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221   -0.0754   -3.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397    0.4117   -3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7275   -1.7988   -2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307   -1.1733   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147   -1.4371   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635    0.2964   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567   -0.8157    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    2.2498    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    1.1377    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    1.0453    3.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835    2.4679    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521    1.4963    3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    1.9111   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814    0.4920   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    0.3188   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -1.1772    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -0.7701    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -1.7197    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    1.1803    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9868   -0.5505    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    1.5503    4.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3160   -2.4515    4.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6058   -0.7561    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5498    0.0991    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59111  1  0
M  END

  Mrv0541 02231219232D          

 59 61  0  0  1  0            999 V2000
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 29  6  1  6  0  0  0
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 39 44  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0002137

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <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/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b10-9+/t20-,24-,25-,26+,30-/m1/s1

> <INCHI_KEY>
CQGVNMQHZQJNII-ZJZQAHHTSA-N

> <FORMULA>
C31H52N7O17P3S

> <MOLECULAR_WEIGHT>
919.768

> <EXACT_MASS>
919.235323499

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
85.92367670532549

> <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)-2-({[({[(3R)-3-{[2-({2-[(3E)-dec-3-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
-3.5246160246330205

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.67877117985815

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
210.1585000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-trans-decenoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002137
     RDKit          3D
trans-3-Decenoyl-CoA
111113  0  0  0  0  0  0  0  0999 V2000
   13.9440   -2.1364    1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7416   -1.4296    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979   -1.1346   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5847   -0.4345   -1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8298   -0.0946   -3.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    0.8415   -3.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5603    0.5247   -2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037    1.2539   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9083    0.8192   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8978    1.8790   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0543    2.8987    0.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143    1.7773   -1.6062 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2412    0.2326   -2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -0.9063   -1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917   -0.7601   -0.9688 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    0.1855    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354    1.0504    0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    0.1863    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    1.2398    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    1.2303    2.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    1.4576    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    1.6846    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001    1.4336    1.8551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1941    1.1475    3.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    0.4082    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    0.7997   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -0.9144    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1906   -1.4319    4.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4828    1.1277    4.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131   -0.5534    2.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566   -1.9289    2.5637 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3191   -3.1655    2.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710   -1.8280    4.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4879   -1.9682    1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5487   -0.8013    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7273   -0.8078   -0.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9328   -0.9058    0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8520   -0.2029   -0.2811 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0621    0.0970    0.4489 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2257    0.5662    1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5492    0.6959    1.9628 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2387    0.3037    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5908    0.2312    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5099    0.6327    1.6354 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0042   -0.2159   -0.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0957   -0.5789   -1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0747    1.0655   -0.6026 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6322    1.7515   -1.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5912    0.8584   -3.2343 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9143    1.9926   -2.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4157   -0.2987   -3.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2821    1.3564   -4.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2075   -3.2259    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2009   -1.6586    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2209   -0.5136    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9354   -0.6105   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5231   -2.1444   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0496    0.4847   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4992   -1.0623   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5665    0.3629   -3.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5085   -1.0515   -3.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    1.8589   -2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2783    1.0534   -4.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0057   -0.4004   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5880    2.1660   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5468   -0.1320   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2285    0.7234    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221   -0.0754   -3.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397    0.4117   -3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7275   -1.7988   -2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307   -1.1733   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147   -1.4371   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635    0.2964   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567   -0.8157    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    2.2498    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    1.1377    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    1.0453    3.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835    2.4679    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521    1.4963    3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    1.9111   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814    0.4920   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    0.3188   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -1.1772    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -0.7701    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -1.7197    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    1.1803    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9868   -0.5505    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    1.5503    4.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3160   -2.4515    4.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6058   -0.7561    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5498    0.0991    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6163   -1.7176   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4117    0.8057    2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3024    1.2877    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4128    0.2707    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4407   -0.9309   -2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9359    1.7039    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8939    1.1377   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633   -0.9961   -4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2471    1.5904   -4.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 59111  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      48.488 -15.707   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      23.704 -15.089   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      28.510 -16.998   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      31.163 -16.724   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      24.606 -19.715   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      22.672 -16.231   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      20.698 -18.938   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      27.262 -17.901   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      24.737 -13.946   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      22.561 -14.056   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      29.757 -16.095   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      24.847 -16.121   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      32.569 -17.352   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      29.413 -18.245   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      27.607 -15.750   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      36.786 -19.239   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      31.792 -15.318   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      30.534 -18.129   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      37.717 -15.272   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      43.023 -14.724   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      50.052 -17.868   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      22.662 -21.652   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      22.662 -24.131   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      19.871 -21.351   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      18.537 -23.662   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      19.871 -25.972   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      39.281 -17.433   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      44.587 -16.884   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      23.145 -17.697   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.238 -18.941   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.609 -18.175   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.141 -20.189   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.856 -17.272   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.205 -22.122   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.561 -22.892   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.205 -23.662   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.222 -17.078   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.871 -24.432   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.628 -17.707   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.816 -16.449   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.851 -15.672   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.593 -18.484   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.537 -22.122   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.875 -16.804   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      40.528 -16.530   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      41.934 -17.159   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      43.182 -16.255   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      57.854 -15.513   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      59.101 -14.610   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      56.448 -14.884   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      60.507 -15.239   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      55.201 -15.788   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      45.835 -15.981   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      61.755 -14.336   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      47.241 -16.610   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      53.795 -15.158   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      52.547 -16.062   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      51.141 -15.433   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      49.894 -16.336   0.000  0.00  0.00           C+0
CONECT    1   55   59                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   15                                             
CONECT    4   11   13   17   18                                             
CONECT    5   31   32                                                       
CONECT    6    2   29                                                       
CONECT    7   30                                                            
CONECT    8    3   33                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   40                                                       
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16   39                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   44                                                            
CONECT   20   47                                                            
CONECT   21   59                                                            
CONECT   22   32   34   35                                                  
CONECT   23   35   36                                                       
CONECT   24   34   43                                                       
CONECT   25   38   43                                                       
CONECT   26   38                                                            
CONECT   27   44   45                                                       
CONECT   28   47   53                                                       
CONECT   29    6   30   31                                                  
CONECT   30    7   29   32                                                  
CONECT   31    5   29   33                                                  
CONECT   32    5   22   30                                                  
CONECT   33    8   31                                                       
CONECT   34   22   24   36                                                  
CONECT   35   22   23                                                       
CONECT   36   23   34   38                                                  
CONECT   37   39   40   41   42                                             
CONECT   38   25   26   36                                                  
CONECT   39   16   37   44                                                  
CONECT   40   13   37                                                       
CONECT   41   37                                                            
CONECT   42   37                                                            
CONECT   43   24   25                                                       
CONECT   44   19   27   39                                                  
CONECT   45   27   46                                                       
CONECT   46   45   47                                                       
CONECT   47   20   28   46                                                  
CONECT   48   49   50                                                       
CONECT   49   48   51                                                       
CONECT   50   48   52                                                       
CONECT   51   49   54                                                       
CONECT   52   50   56                                                       
CONECT   53   28   55                                                       
CONECT   54   51                                                            
CONECT   55    1   53                                                       
CONECT   56   52   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59    1   21   58                                                  
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

COMPND    HMDB0002137
HETATM    1  C1  UNL     1      13.944  -2.136   1.330  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.742  -1.430   0.273  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.798  -1.135  -0.916  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.585  -0.435  -1.951  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.830  -0.095  -3.171  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.704   0.842  -3.064  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.560   0.525  -2.224  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.104   1.254  -1.214  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.908   0.819  -0.415  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.898   1.879  -0.552  1.00  0.00           C  
HETATM   11  O1  UNL     1       9.054   2.899   0.127  1.00  0.00           O  
HETATM   12  S1  UNL     1       7.514   1.777  -1.606  1.00  0.00           S  
HETATM   13  C11 UNL     1       7.241   0.233  -2.423  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.759  -0.906  -1.604  1.00  0.00           C  
HETATM   15  N1  UNL     1       5.492  -0.760  -0.969  1.00  0.00           N  
HETATM   16  C13 UNL     1       5.168   0.185   0.001  1.00  0.00           C  
HETATM   17  O2  UNL     1       5.935   1.050   0.476  1.00  0.00           O  
HETATM   18  C14 UNL     1       3.760   0.186   0.549  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.560   1.240   1.588  1.00  0.00           C  
HETATM   20  N2  UNL     1       2.219   1.230   2.104  1.00  0.00           N  
HETATM   21  C16 UNL     1       1.089   1.458   1.289  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.271   1.685   0.062  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.300   1.434   1.855  1.00  0.00           C  
HETATM   24  O4  UNL     1      -0.194   1.147   3.208  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.093   0.408   1.099  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.124   0.800  -0.362  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.333  -0.914   1.180  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.497   0.249   1.634  1.00  0.00           C  
HETATM   29  O5  UNL     1      -2.514  -0.149   2.956  1.00  0.00           O  
HETATM   30  P1  UNL     1      -4.086  -0.322   3.529  1.00  0.00           P  
HETATM   31  O6  UNL     1      -4.191  -1.432   4.555  1.00  0.00           O  
HETATM   32  O7  UNL     1      -4.483   1.128   4.343  1.00  0.00           O  
HETATM   33  O8  UNL     1      -5.213  -0.553   2.323  1.00  0.00           O  
HETATM   34  P2  UNL     1      -6.157  -1.929   2.564  1.00  0.00           P  
HETATM   35  O9  UNL     1      -5.319  -3.165   2.481  1.00  0.00           O  
HETATM   36  O10 UNL     1      -6.771  -1.828   4.155  1.00  0.00           O  
HETATM   37  O11 UNL     1      -7.488  -1.968   1.531  1.00  0.00           O  
HETATM   38  C22 UNL     1      -7.549  -0.801   0.765  1.00  0.00           C  
HETATM   39  C23 UNL     1      -8.727  -0.808  -0.171  1.00  0.00           C  
HETATM   40  O12 UNL     1      -9.933  -0.906   0.472  1.00  0.00           O  
HETATM   41  C24 UNL     1     -10.852  -0.203  -0.281  1.00  0.00           C  
HETATM   42  N3  UNL     1     -12.062   0.097   0.449  1.00  0.00           N  
HETATM   43  C25 UNL     1     -12.226   0.566   1.687  1.00  0.00           C  
HETATM   44  N4  UNL     1     -13.549   0.696   1.963  1.00  0.00           N  
HETATM   45  C26 UNL     1     -14.239   0.304   0.885  1.00  0.00           C  
HETATM   46  C27 UNL     1     -15.591   0.231   0.620  1.00  0.00           C  
HETATM   47  N5  UNL     1     -16.510   0.633   1.635  1.00  0.00           N  
HETATM   48  N6  UNL     1     -16.004  -0.216  -0.588  1.00  0.00           N  
HETATM   49  C28 UNL     1     -15.096  -0.579  -1.502  1.00  0.00           C  
HETATM   50  N7  UNL     1     -13.782  -0.508  -1.248  1.00  0.00           N  
HETATM   51  C29 UNL     1     -13.297  -0.067  -0.052  1.00  0.00           C  
HETATM   52  C30 UNL     1     -10.075   1.065  -0.603  1.00  0.00           C  
HETATM   53  O13 UNL     1     -10.632   1.752  -1.673  1.00  0.00           O  
HETATM   54  C31 UNL     1      -8.726   0.454  -0.977  1.00  0.00           C  
HETATM   55  O14 UNL     1      -8.792   0.130  -2.316  1.00  0.00           O  
HETATM   56  P3  UNL     1      -7.591   0.858  -3.234  1.00  0.00           P  
HETATM   57  O15 UNL     1      -6.914   1.993  -2.517  1.00  0.00           O  
HETATM   58  O16 UNL     1      -6.416  -0.299  -3.594  1.00  0.00           O  
HETATM   59  O17 UNL     1      -8.282   1.356  -4.695  1.00  0.00           O  
HETATM   60  H1  UNL     1      14.208  -3.226   1.338  1.00  0.00           H  
HETATM   61  H2  UNL     1      14.201  -1.659   2.318  1.00  0.00           H  
HETATM   62  H3  UNL     1      12.865  -1.981   1.146  1.00  0.00           H  
HETATM   63  H4  UNL     1      15.542  -2.116  -0.122  1.00  0.00           H  
HETATM   64  H5  UNL     1      15.221  -0.514   0.638  1.00  0.00           H  
HETATM   65  H6  UNL     1      12.935  -0.610  -0.522  1.00  0.00           H  
HETATM   66  H7  UNL     1      13.523  -2.144  -1.298  1.00  0.00           H  
HETATM   67  H8  UNL     1      15.050   0.485  -1.476  1.00  0.00           H  
HETATM   68  H9  UNL     1      15.499  -1.062  -2.217  1.00  0.00           H  
HETATM   69  H10 UNL     1      14.567   0.363  -3.912  1.00  0.00           H  
HETATM   70  H11 UNL     1      13.508  -1.051  -3.689  1.00  0.00           H  
HETATM   71  H12 UNL     1      13.141   1.859  -2.779  1.00  0.00           H  
HETATM   72  H13 UNL     1      12.278   1.053  -4.099  1.00  0.00           H  
HETATM   73  H14 UNL     1      11.006  -0.400  -2.423  1.00  0.00           H  
HETATM   74  H15 UNL     1      11.588   2.166  -0.958  1.00  0.00           H  
HETATM   75  H16 UNL     1       9.547  -0.132  -0.805  1.00  0.00           H  
HETATM   76  H17 UNL     1      10.228   0.723   0.652  1.00  0.00           H  
HETATM   77  H18 UNL     1       8.122  -0.075  -3.073  1.00  0.00           H  
HETATM   78  H19 UNL     1       6.440   0.412  -3.214  1.00  0.00           H  
HETATM   79  H20 UNL     1       6.728  -1.799  -2.322  1.00  0.00           H  
HETATM   80  H21 UNL     1       7.531  -1.173  -0.826  1.00  0.00           H  
HETATM   81  H22 UNL     1       4.715  -1.437  -1.262  1.00  0.00           H  
HETATM   82  H23 UNL     1       3.063   0.296  -0.297  1.00  0.00           H  
HETATM   83  H24 UNL     1       3.557  -0.816   1.021  1.00  0.00           H  
HETATM   84  H25 UNL     1       3.772   2.250   1.126  1.00  0.00           H  
HETATM   85  H26 UNL     1       4.283   1.138   2.434  1.00  0.00           H  
HETATM   86  H27 UNL     1       2.067   1.045   3.139  1.00  0.00           H  
HETATM   87  H28 UNL     1      -0.683   2.468   1.701  1.00  0.00           H  
HETATM   88  H29 UNL     1      -0.952   1.496   3.715  1.00  0.00           H  
HETATM   89  H30 UNL     1      -0.980   1.911  -0.493  1.00  0.00           H  
HETATM   90  H31 UNL     1      -2.081   0.492  -0.835  1.00  0.00           H  
HETATM   91  H32 UNL     1      -0.324   0.319  -0.959  1.00  0.00           H  
HETATM   92  H33 UNL     1      -0.077  -1.177   2.226  1.00  0.00           H  
HETATM   93  H34 UNL     1       0.625  -0.770   0.644  1.00  0.00           H  
HETATM   94  H35 UNL     1      -0.884  -1.720   0.645  1.00  0.00           H  
HETATM   95  H36 UNL     1      -3.083   1.180   1.555  1.00  0.00           H  
HETATM   96  H37 UNL     1      -2.987  -0.551   1.029  1.00  0.00           H  
HETATM   97  H38 UNL     1      -3.656   1.550   4.673  1.00  0.00           H  
HETATM   98  H39 UNL     1      -6.316  -2.451   4.755  1.00  0.00           H  
HETATM   99  H40 UNL     1      -6.606  -0.756   0.186  1.00  0.00           H  
HETATM  100  H41 UNL     1      -7.550   0.099   1.427  1.00  0.00           H  
HETATM  101  H42 UNL     1      -8.616  -1.718  -0.815  1.00  0.00           H  
HETATM  102  H43 UNL     1     -11.057  -0.710  -1.243  1.00  0.00           H  
HETATM  103  H44 UNL     1     -11.412   0.806   2.365  1.00  0.00           H  
HETATM  104  H45 UNL     1     -17.302   1.288   1.461  1.00  0.00           H  
HETATM  105  H46 UNL     1     -16.413   0.271   2.618  1.00  0.00           H  
HETATM  106  H47 UNL     1     -15.441  -0.931  -2.461  1.00  0.00           H  
HETATM  107  H48 UNL     1      -9.936   1.704   0.301  1.00  0.00           H  
HETATM  108  H49 UNL     1     -10.977   2.613  -1.318  1.00  0.00           H  
HETATM  109  H50 UNL     1      -7.894   1.138  -0.729  1.00  0.00           H  
HETATM  110  H51 UNL     1      -6.863  -0.996  -4.146  1.00  0.00           H  
HETATM  111  H52 UNL     1      -9.247   1.590  -4.586  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    8   73
CONECT    8    9   74
CONECT    9   10   75   76
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   81
CONECT   16   17   17   18
CONECT   18   19   82   83
CONECT   19   20   84   85
CONECT   20   21   86
CONECT   21   22   22   23
CONECT   23   24   25   87
CONECT   24   88
CONECT   25   26   27   28
CONECT   26   89   90   91
CONECT   27   92   93   94
CONECT   28   29   95   96
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   97
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36   98
CONECT   37   38
CONECT   38   39   99  100
CONECT   39   40   54  101
CONECT   40   41
CONECT   41   42   52  102
CONECT   42   43   51
CONECT   43   44   44  103
CONECT   44   45
CONECT   45   46   46   51
CONECT   46   47   48
CONECT   47  104  105
CONECT   48   49   49
CONECT   49   50  106
CONECT   50   51   51
CONECT   52   53   54  107
CONECT   53  108
CONECT   54   55  109
CONECT   55   56
CONECT   56   57   57   58   59
CONECT   58  110
CONECT   59  111
END

HMDB0002137
     RDKit          3D
trans-3-Decenoyl-CoA
111113  0  0  0  0  0  0  0  0999 V2000
   13.9440   -2.1364    1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7416   -1.4296    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979   -1.1346   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5847   -0.4345   -1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8298   -0.0946   -3.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    0.8415   -3.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5603    0.5247   -2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037    1.2539   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9083    0.8192   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8978    1.8790   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0543    2.8987    0.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143    1.7773   -1.6062 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2412    0.2326   -2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -0.9063   -1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917   -0.7601   -0.9688 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    0.1855    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354    1.0504    0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    0.1863    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    1.2398    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    1.2303    2.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    1.4576    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    1.6846    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001    1.4336    1.8551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1941    1.1475    3.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    0.4082    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    0.7997   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -0.9144    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    0.2495    1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -0.1495    2.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -0.3223    3.5292 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1906   -1.4319    4.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4828    1.1277    4.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131   -0.5534    2.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566   -1.9289    2.5637 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3191   -3.1655    2.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710   -1.8280    4.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4879   -1.9682    1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5487   -0.8013    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7273   -0.8078   -0.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9328   -0.9058    0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8520   -0.2029   -0.2811 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0621    0.0970    0.4489 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2257    0.5662    1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5492    0.6959    1.9628 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2387    0.3037    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5908    0.2312    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5099    0.6327    1.6354 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0042   -0.2159   -0.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0957   -0.5789   -1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7820   -0.5082   -1.2478 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2972   -0.0672   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0747    1.0655   -0.6026 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6322    1.7515   -1.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7263    0.4540   -0.9773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7916    0.1301   -2.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5912    0.8584   -3.2343 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9143    1.9926   -2.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4157   -0.2987   -3.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2821    1.3564   -4.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2075   -3.2259    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2009   -1.6586    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8646   -1.9809    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5417   -2.1156   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2209   -0.5136    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9354   -0.6105   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5231   -2.1444   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0496    0.4847   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4992   -1.0623   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5665    0.3629   -3.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5085   -1.0515   -3.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    1.8589   -2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2783    1.0534   -4.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0057   -0.4004   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5880    2.1660   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5468   -0.1320   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2285    0.7234    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221   -0.0754   -3.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397    0.4117   -3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7275   -1.7988   -2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307   -1.1733   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147   -1.4371   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635    0.2964   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567   -0.8157    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    2.2498    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    1.1377    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    1.0453    3.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835    2.4679    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521    1.4963    3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    1.9111   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814    0.4920   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    0.3188   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -1.1772    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -0.7701    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -1.7197    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    1.1803    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9868   -0.5505    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    1.5503    4.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3160   -2.4515    4.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6058   -0.7561    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5498    0.0991    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6163   -1.7176   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0566   -0.7098   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4117    0.8057    2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3024    1.2877    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4128    0.2707    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4407   -0.9309   -2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9359    1.7039    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9768    2.6130   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8939    1.1377   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633   -0.9961   -4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2471    1.5904   -4.5857 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  2  0
  8  9  1  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  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  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
  8 74  1  0
  9 75  1  0
  9 76  1  0
 13 77  1  0
 13 78  1  0
 14 79  1  0
 14 80  1  0
 15 81  1  0
 18 82  1  0
 18 83  1  0
 19 84  1  0
 19 85  1  0
 20 86  1  0
 23 87  1  1
 24 88  1  0
 26 89  1  0
 26 90  1  0
 26 91  1  0
 27 92  1  0
 27 93  1  0
 27 94  1  0
 28 95  1  0
 28 96  1  0
 32 97  1  0
 36 98  1  0
 38 99  1  0
 38100  1  0
 39101  1  6
 41102  1  6
 43103  1  0
 47104  1  0
 47105  1  0
 49106  1  0
 52107  1  1
 53108  1  0
 54109  1  6
 58110  1  0
 59111  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-trans-Decenoyl-CoA	ChEBI
3-trans-Decenoyl-coenzyme A	ChEBI
trans-3-Decenoyl-coenzyme A	ChEBI
trans-Dec-3-enoyl-coenzyme A	ChEBI
(e)-S-3-Decenoate	HMDB
(e)-S-3-Decenoate CoA	HMDB
(e)-S-3-Decenoate coenzyme A	HMDB
(e)-S-3-Decenoic acid	HMDB
S-(3E)-3-Decenoate	HMDB
S-(3E)-3-DecenoateCoA	HMDB
S-(3E)-3-Decenoatecoenzyme A	HMDB
S-(3E)-3-Decenoic acid	HMDB

Chemical Formula

C₃₁H₅₂N₇O₁₇P₃S

Average Molecular Weight

919.768

Monoisotopic Molecular Weight

919.235323499

IUPAC Name

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

Traditional Name

3-trans-decenoyl-coa

CAS Registry Number

6410-54-4

SMILES

CCCCCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

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/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b10-9+/t20-,24-,25-,26+,30-/m1/s1

InChI Key

CQGVNMQHZQJNII-ZJZQAHHTSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-enoyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

medium-chain fatty acyl-CoA (CHEBI:29126 )
trans-3-enoyl-CoA (CHEBI:29126 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0002137)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002137)

Source

Endogenous

Endogenous (HMDB: HMDB0002137)

Animal

Animal (HMDB: HMDB0002137)

Exogenous

Food

Food (HMDB: HMDB0002137)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0002137)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002137)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002137)

Lipid metabolism pathway (HMDB: HMDB0002137)

Cellular process

Cell signaling (HMDB: HMDB0002137)

Biochemical process

Lipid transport (HMDB: HMDB0002137)

Role

Biological role

Energy source (HMDB: HMDB0002137)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002137)

Physical Properties

State

Solid

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
Water Solubility	2.76 g/L	ALOGPS
logP	0.99	ALOGPS
logP	-3.5	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	210.16 m³·mol⁻¹	ChemAxon
Polarizability	85.92 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
DeepCCS	[M-2H]-	274.124	30932474
DeepCCS	[M+Na]+	247.895	30932474
AllCCS	[M+H]+	273.7	32859911
AllCCS	[M+H-H2O]+	274.2	32859911
AllCCS	[M+NH4]+	273.1	32859911
AllCCS	[M+Na]+	273.0	32859911
AllCCS	[M-H]-	274.2	32859911
AllCCS	[M+Na-2H]-	279.5	32859911
AllCCS	[M+HCOO]-	285.3	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Decenoyl-CoA 10V, Positive-QTOF	splash10-000i-1911100102-7a1112bfb295f3532a5f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Decenoyl-CoA 20V, Positive-QTOF	splash10-000i-0931300000-c804d62294beb2ec506a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Decenoyl-CoA 40V, Positive-QTOF	splash10-000i-1900100000-f2b24aff0f1f57d1f399	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Decenoyl-CoA 10V, Negative-QTOF	splash10-0lgi-2911030303-f3be2d225770b87e3508	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Decenoyl-CoA 20V, Negative-QTOF	splash10-001i-3911010000-f8a19ac682285a7ffa3c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Decenoyl-CoA 40V, Negative-QTOF	splash10-057i-4900000000-243653ff8519420148bc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Decenoyl-CoA 10V, Negative-QTOF	splash10-014i-0000000009-56cca6688c9090e29005	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Decenoyl-CoA 20V, Negative-QTOF	splash10-016r-4300302409-844e6fd9939339ffb299	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Decenoyl-CoA 40V, Negative-QTOF	splash10-0v09-3203401934-3d82e0bb8614995d045c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Decenoyl-CoA 10V, Positive-QTOF	splash10-00di-0000000109-e33fee07980e6730d91c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Decenoyl-CoA 20V, Positive-QTOF	splash10-0zmi-0101201595-9759f07a64420562a9cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Decenoyl-CoA 40V, Positive-QTOF	splash10-03di-0103900000-9e93eba0392f44aa5d3e	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB022862

KNApSAcK ID

Not Available

Chemspider ID

13148715

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6504

PubChem Compound

16019966

PDB ID

Not Available

ChEBI ID

29126

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Kunau, W. H.; Dommes, V.; Dommes, P. Degradation of unsaturated fatty acids. 4-Enoyl-CoA reductase: purification, characterization and physiological function. Progress in Lipid Research (1981), 20(1-4), 327-30.

Material Safety Data Sheet (MSDS)

Not Available

General References

Tserng KY, Jin SJ: NADPH-dependent reductive metabolism of cis-5 unsaturated fatty acids. A revised pathway for the beta-oxidation of oleic acid. J Biol Chem. 1991 Jun 25;266(18):11614-20. [PubMed:2050669 ]
Zeng J, Li D: Intrinsic isomerase activity of medium-chain acyl-CoA dehydrogenase. Biochemistry. 2005 May 3;44(17):6715-22. [PubMed:15850406 ]

Enzymes

Enzyme Details

1. Medium-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: This enzyme is specific for acyl chain lengths of 4 to 16.
Gene Name:: ACADM
Uniprot ID:: P11310
Molecular weight:: 46587.98

Showing metabocard for trans-3-Decenoyl-CoA (HMDB0002137)

MOL for HMDB0002137 (trans-3-Decenoyl-CoA)

3D MOL for HMDB0002137 (trans-3-Decenoyl-CoA)

3D SDF for HMDB0002137 (trans-3-Decenoyl-CoA)

3D-SDF for HMDB0002137 (trans-3-Decenoyl-CoA)

PDB for HMDB0002137 (trans-3-Decenoyl-CoA)

3D PDB for HMDB0002137 (trans-3-Decenoyl-CoA)

SMILES for HMDB0002137 (trans-3-Decenoyl-CoA)

INCHI for HMDB0002137 (trans-3-Decenoyl-CoA)

Structure for HMDB0002137 (trans-3-Decenoyl-CoA)

3D Structure for HMDB0002137 (trans-3-Decenoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes