MiMeDB: Showing metabocard for N-carbamoyl-L-aspartate (MMDBc0032112)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:02:55 UTC

Update Date

2022-08-31 18:30:38 UTC

Metabolite ID

MMDBc0032112

Metabolite Identification

Common Name

N-carbamoyl-L-aspartate

Description

N-carbamoyl-L-aspartate, also known as ureidosuccinic acid, is an intermediary product in pyrimidine metabolism. It is generated by the action of dihydroorotase which catalyzes the following reaction: 4,5-Dihydroorotic acid + Water <=> Ureidosuccinic acid + H+

Structure

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


  Mrv1533007301515452D          

 32 31  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9355    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 12  3  1  0  0  0  0
 17 23  1  0  0  0  0
 24 30  1  0  0  0  0
 31  6  1  0  0  0  0
  7  2  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14  3  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  8   2   7   8   9  10  11  12  13
M  SBL   1  2   1   2
M  SMT   1 Asn
M  SAP   1  3   2   1 Al  12   3 Br  10   0 Cx
M  SCL   1 AA
M  SAL   2  6   3  14  15  16  17  18
M  SBL   2  2   2   3
M  SMT   2 Sec
M  SAP   2  3   3  12 Al  17  23 Br  16   0 Cx
M  SCL   2 AA
M  SAL   3  8   4  19  20  21  22  23  24  25
M  SBL   3  2   3   4
M  SMT   3 Leu
M  SAP   3  2  23  17 Al  24  30 Br
M  SCL   3 AA
M  SAL   4  8   5  26  27  28  29  30  31  32
M  SBL   4  2   4   5
M  SMT   4 Leu
M  SAP   4  2  30  24 Al  31   6 Br
M  SCL   4 AA
M  END

HMDB0302226
     RDKit          3D
Ytterbium
 66 65  0  0  0  0  0  0  0  0999 V2000
   -6.1854    1.7741    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    2.3164    1.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0302    3.7049    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    1.4975    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    0.0961    1.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9989   -0.3900    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -0.6891    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -0.5396    1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -1.1802   -1.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4478   -2.2192   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -3.4912   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -4.3683   -2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -4.2809   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.3920   -0.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -0.3234   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    0.7882   -1.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -0.6141   -0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1258   -1.7658    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -1.5747    2.1762 Se  0  0  0  0  0  2  0  0  0  0  0  0
    3.6452    0.5383   -0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    1.3060   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    1.0051   -1.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315    2.4573   -0.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9475    2.5086    1.3331 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010    2.5890   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0329    2.7837   -1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    2.7834   -2.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928    2.9526   -2.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -0.8546    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2426   -1.6845    0.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994   -0.9644    2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9695    2.5831    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4221    0.9225    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914    1.4540    3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    2.5203    2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    3.8686    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067    4.5126    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    3.8091    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    2.0465    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    1.4653   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450    0.1458    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -0.4804   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.2449   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -2.5295   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -1.8427   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -3.3633   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172   -3.6938   -2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -4.6217   -3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -5.2200   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -5.3393   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -4.3973   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268   -3.9739    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -2.3144   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -0.8735   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -1.8450    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -2.7462   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -1.0195    3.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    0.8320    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    3.4311   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    1.6061    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    2.8235    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452    3.4420    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    1.6977   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6849    2.5256   -3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1144    3.0467   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1731   -0.9962    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 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
 26 27  1  0
 26 28  2  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  6 42  1  0
  9 43  1  6
 10 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 17 54  1  6
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 23 59  1  6
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 27 64  1  0
 27 65  1  0
 31 66  1  0
M  END


  Mrv1533007301515452D          

 32 31  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9355    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 12  3  1  0  0  0  0
 17 23  1  0  0  0  0
 24 30  1  0  0  0  0
 31  6  1  0  0  0  0
  7  2  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14  3  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  8   2   7   8   9  10  11  12  13
M  SBL   1  2   1   2
M  SMT   1 Asn
M  SAP   1  3   2   1 Al  12   3 Br  10   0 Cx
M  SCL   1 AA
M  SAL   2  6   3  14  15  16  17  18
M  SBL   2  2   2   3
M  SMT   2 Sec
M  SAP   2  3   3  12 Al  17  23 Br  16   0 Cx
M  SCL   2 AA
M  SAL   3  8   4  19  20  21  22  23  24  25
M  SBL   3  2   3   4
M  SMT   3 Leu
M  SAP   3  2  23  17 Al  24  30 Br
M  SCL   3 AA
M  SAL   4  8   5  26  27  28  29  30  31  32
M  SBL   4  2   4   5
M  SMT   4 Leu
M  SAP   4  2  30  24 Al  31   6 Br
M  SCL   4 AA
M  END
> <DATABASE_ID>
MMDBc0032112

> <DATABASE_NAME>
MIME

> <SMILES>
[H]N[C@@H](CC(N)=O)C(=O)N[C@@H](C[SeH])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H35N5O6Se/c1-9(2)5-12(17(27)23-13(19(29)30)6-10(3)4)22-18(28)14(8-31)24-16(26)11(20)7-15(21)25/h9-14,31H,5-8,20H2,1-4H3,(H2,21,25)(H,22,28)(H,23,27)(H,24,26)(H,29,30)/t11-,12-,13-,14-/m0/s1

> <INCHI_KEY>
VOSSYQZSALYRPE-XUXIUFHCSA-N

> <FORMULA>
C19H35N5O6Se

> <MOLECULAR_WEIGHT>
508.489

> <EXACT_MASS>
509.175256

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.56188570509128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-(asparagylamino)-3-selanylpropanoyl]leucylleucine

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-4.731786364194899

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.955233463283287

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3735254043372915

> <JCHEM_PKA_STRONGEST_BASIC>
7.045334936423273

> <JCHEM_POLAR_SURFACE_AREA>
193.70999999999998

> <JCHEM_REFRACTIVITY>
120.54389999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-(asparagylamino)-3-selanylpropanoyl]leucylleucine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302226
     RDKit          3D
Ytterbium
 66 65  0  0  0  0  0  0  0  0999 V2000
   -6.1854    1.7741    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    2.3164    1.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0302    3.7049    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    1.4975    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    0.0961    1.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9989   -0.3900    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -0.6891    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -0.5396    1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -1.1802   -1.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4478   -2.2192   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -3.4912   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -4.3683   -2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -4.2809   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.3920   -0.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -0.3234   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    0.7882   -1.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -0.6141   -0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1258   -1.7658    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -1.5747    2.1762 Se  0  0  0  0  0  2  0  0  0  0  0  0
    3.6452    0.5383   -0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    1.3060   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    1.0051   -1.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315    2.4573   -0.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9475    2.5086    1.3331 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010    2.5890   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0329    2.7837   -1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    2.7834   -2.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928    2.9526   -2.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -0.8546    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2426   -1.6845    0.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994   -0.9644    2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9695    2.5831    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4221    0.9225    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914    1.4540    3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    2.5203    2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    3.8686    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067    4.5126    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    3.8091    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    2.0465    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    1.4653   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450    0.1458    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -0.4804   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.2449   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -2.5295   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -1.8427   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -3.3633   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172   -3.6938   -2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -4.6217   -3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -5.2200   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -5.3393   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -4.3973   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268   -3.9739    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -2.3144   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -0.8735   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -1.8450    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -2.7462   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -1.0195    3.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    0.8320    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    3.4311   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    1.6061    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    2.8235    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452    3.4420    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    1.6977   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6849    2.5256   -3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1144    3.0467   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1731   -0.9962    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 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
 26 27  1  0
 26 28  2  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  6 42  1  0
  9 43  1  6
 10 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 17 54  1  6
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 23 59  1  6
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 27 64  1  0
 27 65  1  0
 31 66  1  0
M  END

HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  H   UNK     0      -5.335   0.000   0.000  0.00  0.00           H+0
HETATM    2  N   Asn     1      -3.795   0.000   0.000  0.00  0.00           N+0
HETATM    3  N   Sec     2       0.413   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   Leu     3       3.286   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   Leu     4       7.494   2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.035  -0.000   0.000  0.00  0.00           O+0
HETATM    7  C   Asn     1      -2.461   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   Asn     1      -2.461   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   Asn     1      -3.795   3.080   0.000  0.00  0.00           C+0
HETATM   10  N   Asn     1      -5.128   2.310   0.000  0.00  0.00           N+0
HETATM   11  O   Asn     1      -3.795   4.620   0.000  0.00  0.00           O+0
HETATM   12  C   Asn     1      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   Asn     1      -1.127  -1.540   0.000  0.00  0.00           O+0
HETATM   14  C   Sec     2       1.746   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   Sec     2       1.746   2.310   0.000  0.00  0.00           C+0
HETATM   16 Se   Sec     2       3.080   3.080   0.000  0.00  0.00          Se+0
HETATM   17  C   Sec     2       3.080   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   Sec     2       3.080  -1.540   0.000  0.00  0.00           O+0
HETATM   19  C   Leu     3       4.620   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   Leu     3       4.620   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   Leu     3       5.954   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   Leu     3       5.954   0.770   0.000  0.00  0.00           C+0
HETATM   23  N   Leu     3       4.620   0.000   0.000  0.00  0.00           N+0
HETATM   24  C   Leu     3       7.287   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   Leu     3       7.287  -1.540   0.000  0.00  0.00           O+0
HETATM   26  C   Leu     4       8.827   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   Leu     4       8.827   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   Leu     4      10.161   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   Leu     4      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   30  N   Leu     4       8.827   0.000   0.000  0.00  0.00           N+0
HETATM   31  C   Leu     4      11.495  -0.000   0.000  0.00  0.00           C+0
HETATM   32  O   Leu     4      11.495  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    7    1                                                       
CONECT    3   14   12                                                       
CONECT    4   19                                                            
CONECT    5   26                                                            
CONECT    6   31                                                            
CONECT    7    2    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13    3                                                  
CONECT   13   12                                                            
CONECT   14    3   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   23                                                  
CONECT   18   17                                                            
CONECT   19    4   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   17                                                       
CONECT   24   22   25   30                                                  
CONECT   25   24                                                            
CONECT   26    5   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   24                                                       
CONECT   31   29   32    6                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

COMPND    HMDB0301887
HETATM    1  C1  UNL     1      -6.726  -1.268  -0.664  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.404  -1.598  -1.428  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.751  -1.680  -2.881  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.433  -0.602  -0.998  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.035  -0.582  -1.476  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.447   0.586  -0.747  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.202   0.425  -0.131  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.614  -0.716  -0.268  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.457   1.404   0.659  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.079   2.616   1.179  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.140   2.541   2.215  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.378   1.804   1.952  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.557   4.018   2.496  1.00  0.00           C  
HETATM   14  N2  UNL     1       0.915   1.572   0.243  1.00  0.00           N  
HETATM   15  C12 UNL     1       1.886   0.620   0.587  1.00  0.00           C  
HETATM   16  O2  UNL     1       1.559  -0.425   1.246  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.303   0.821   0.187  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.401   1.576  -1.094  1.00  0.00           C  
HETATM   19 SE1  UNL     1       2.483   0.610  -2.506  1.00  0.00          SE  
HETATM   20  N3  UNL     1       3.948  -0.458   0.142  1.00  0.00           N  
HETATM   21  C15 UNL     1       4.792  -1.068   1.076  1.00  0.00           C  
HETATM   22  O3  UNL     1       5.062  -0.486   2.142  1.00  0.00           O  
HETATM   23  C16 UNL     1       5.393  -2.414   0.827  1.00  0.00           C  
HETATM   24  N4  UNL     1       4.987  -2.906  -0.489  1.00  0.00           N  
HETATM   25  C17 UNL     1       6.888  -2.281   0.801  1.00  0.00           C  
HETATM   26  C18 UNL     1       7.455  -1.789   2.049  1.00  0.00           C  
HETATM   27  N5  UNL     1       7.871  -2.767   3.020  1.00  0.00           N  
HETATM   28  O4  UNL     1       7.614  -0.598   2.350  1.00  0.00           O  
HETATM   29  C19 UNL     1      -2.805  -0.300  -2.900  1.00  0.00           C  
HETATM   30  O5  UNL     1      -2.311   0.856  -3.191  1.00  0.00           O  
HETATM   31  O6  UNL     1      -3.041  -1.105  -3.972  1.00  0.00           O  
HETATM   32  H1  UNL     1      -7.262  -0.470  -1.182  1.00  0.00           H  
HETATM   33  H2  UNL     1      -7.366  -2.151  -0.576  1.00  0.00           H  
HETATM   34  H3  UNL     1      -6.402  -0.901   0.328  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.141  -2.612  -1.076  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.586  -0.695  -3.359  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.297  -2.463  -3.459  1.00  0.00           H  
HETATM   38  H7  UNL     1      -6.877  -1.831  -3.007  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.370  -0.570   0.135  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.832   0.453  -1.209  1.00  0.00           H  
HETATM   41  H10 UNL     1      -2.405  -1.448  -1.130  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.959   1.469  -0.755  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.280   0.759   1.691  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.458   3.278   0.336  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.278   3.301   1.642  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.682   2.165   3.186  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.254   0.711   1.909  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.032   1.936   2.896  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.953   2.247   1.120  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.720   4.463   3.065  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.433   4.008   3.172  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.779   4.548   1.578  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.159   2.417  -0.330  1.00  0.00           H  
HETATM   54  H23 UNL     1       3.807   1.454   1.010  1.00  0.00           H  
HETATM   55  H24 UNL     1       2.980   2.583  -0.975  1.00  0.00           H  
HETATM   56  H25 UNL     1       4.504   1.657  -1.368  1.00  0.00           H  
HETATM   57  H26 UNL     1       3.428   0.509  -3.725  1.00  0.00           H  
HETATM   58  H27 UNL     1       3.749  -1.023  -0.752  1.00  0.00           H  
HETATM   59  H28 UNL     1       5.045  -3.098   1.601  1.00  0.00           H  
HETATM   60  H29 UNL     1       3.953  -3.044  -0.555  1.00  0.00           H  
HETATM   61  H30 UNL     1       5.364  -2.309  -1.258  1.00  0.00           H  
HETATM   62  H31 UNL     1       7.181  -1.551  -0.006  1.00  0.00           H  
HETATM   63  H32 UNL     1       7.362  -3.251   0.463  1.00  0.00           H  
HETATM   64  H33 UNL     1       8.860  -3.098   2.908  1.00  0.00           H  
HETATM   65  H34 UNL     1       7.273  -3.128   3.770  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.476  -0.724  -4.813  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5   39   40
CONECT    5    6   29   41
CONECT    6    7   42
CONECT    7    8    8    9
CONECT    9   10   14   43
CONECT   10   11   44   45
CONECT   11   12   13   46
CONECT   12   47   48   49
CONECT   13   50   51   52
CONECT   14   15   53
CONECT   15   16   16   17
CONECT   17   18   20   54
CONECT   18   19   55   56
CONECT   19   57
CONECT   20   21   58
CONECT   21   22   22   23
CONECT   23   24   25   59
CONECT   24   60   61
CONECT   25   26   62   63
CONECT   26   27   28   28
CONECT   27   64   65
CONECT   29   30   30   31
CONECT   31   66
END

HMDB0302226
     RDKit          3D
Ytterbium
 66 65  0  0  0  0  0  0  0  0999 V2000
   -6.1854    1.7741    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    2.3164    1.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0302    3.7049    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    1.4975    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    0.0961    1.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9989   -0.3900    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -0.6891    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -0.5396    1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -1.1802   -1.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4478   -2.2192   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -3.4912   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -4.3683   -2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -4.2809   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.3920   -0.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -0.3234   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    0.7882   -1.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -0.6141   -0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1258   -1.7658    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -1.5747    2.1762 Se  0  0  0  0  0  2  0  0  0  0  0  0
    3.6452    0.5383   -0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    1.3060   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    1.0051   -1.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315    2.4573   -0.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9475    2.5086    1.3331 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010    2.5890   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0329    2.7837   -1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    2.7834   -2.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928    2.9526   -2.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -0.8546    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2426   -1.6845    0.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994   -0.9644    2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9695    2.5831    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4221    0.9225    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914    1.4540    3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    2.5203    2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    3.8686    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067    4.5126    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    3.8091    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    2.0465    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    1.4653   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450    0.1458    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -0.4804   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.2449   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -2.5295   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -1.8427   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -3.3633   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172   -3.6938   -2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -4.6217   -3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -5.2200   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -5.3393   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -4.3973   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268   -3.9739    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -2.3144   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -0.8735   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -1.8450    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -2.7462   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -1.0195    3.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    0.8320    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    3.4311   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    1.6061    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    2.8235    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1452    3.4420    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    1.6977   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6849    2.5256   -3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1144    3.0467   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1731   -0.9962    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 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
 26 27  1  0
 26 28  2  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  6 42  1  0
  9 43  1  6
 10 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 17 54  1  6
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 23 59  1  6
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 27 64  1  0
 27 65  1  0
 31 66  1  0
M  END

Synonyms

Not Available

Molecular Formula

C₁₉H₃₅N₅O₆Se

Average Mass

508.489

Monoisotopic Mass

509.175256

IUPAC Name

[(2S)-2-(asparagylamino)-3-selanylpropanoyl]leucylleucine

Traditional Name

[(2S)-2-(asparagylamino)-3-selanylpropanoyl]leucylleucine

CAS Registry Number

Not Available

SMILES

[H]N[C@@H](CC(N)=O)C(=O)N[C@@H](C[SeH])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O

InChI Identifier

InChI=1S/C19H35N5O6Se/c1-9(2)5-12(17(27)23-13(19(29)30)6-10(3)4)22-18(28)14(8-31)24-16(26)11(20)7-15(21)25/h9-14,31H,5-8,20H2,1-4H3,(H2,21,25)(H,22,28)(H,23,27)(H,24,26)(H,29,30)/t11-,12-,13-,14-/m0/s1

InChI Key

VOSSYQZSALYRPE-XUXIUFHCSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.05 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4.7	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	7.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	193.71 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	120.54 m³·mol⁻¹	ChemAxon
Polarizability	46.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	369	Human ; Human feces; Human feces; pleural fluid plaque; bal; River trout ; Cattle ; Rat ; Sheep ; Pig ; Dog ; Lion	Unknown
Eukaryota/Fungi	Ascomycota	3
Bacteria	Cyanobacteria	30	Human
Bacteria	Firmicutes	157	Human feces; Human ; Catfish ; Cattle
Bacteria	Actinobacteria	59	Human ; Human feces; Cattle
Archaea/Archaea	Crenarchaeota	20	Human feces
Bacteria	Verrucomicrobia	2	Human ; Human feces
Bacteria	Aquificae	2
Archaea/Archaea	Euryarchaeota	34	Human feces; Human
Bacteria	Bacteroidetes	12	Human ; Human feces
Bacteria	Spirochaetes	8	Pig ; Human
Archaea/Archaea	Thaumarchaeota	2
Bacteria	Chloroflexi	8
Bacteria	Chlorobi	9
Bacteria	Deinococcus-Thermus	5
Bacteria	Elusimicrobia	2
Bacteria	Fusobacteria	1	Human ; Human feces
Bacteria	Gemmatimonadetes	1
Archaea/Archaea	Korarchaeota	1
Bacteria	Acidobacteria	2
Archaea	Euryarchaeota	2	Human feces; Human
Bacteria	Tenericutes	1	Human
Bacteria	Planctomycetes	1
Archaea	Crenarchaeota	1	Human feces
Bacteria	nah	1
Bacteria	Thermotogae	1
Bacteria/NULL	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; River trout ; Cattle ; Rat ; Sheep ; Pig ; Dog ; Lion	Unknown
Eukaryota/Fungi	Basidiomycota	1

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

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

External Links

Not Available

General References

Abe T, Fujino T, Fukuyama R, Minoshima S, Shimizu N, Toh H, Suzuki H, Yamamoto T: Human long-chain acyl-CoA synthetase: structure and chromosomal location. J Biochem. 1992 Jan;111(1):123-8. doi: 10.1093/oxfordjournals.jbchem.a123707. [PubMed:1607358 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for N-carbamoyl-L-aspartate (MMDBc0032112)

MOL for #<Metabolite:0x00007f1240f071f8>

3D MOL for #<Metabolite:0x00007f1240f071f8>

3D SDF for #<Metabolite:0x00007f1240f071f8>

3D-SDF for #<Metabolite:0x00007f1240f071f8>

PDB for #<Metabolite:0x00007f1240f071f8>

3D PDB for #<Metabolite:0x00007f1240f071f8>

SMILES for #<Metabolite:0x00007f1240f071f8>

INCHI for #<Metabolite:0x00007f1240f071f8>

Structure for #<Metabolite:0x00007f1240f071f8>

3D Structure for #<Metabolite:0x00007f1240f071f8>