MiMeDB: Showing metabocard for dTDP-4-Acetamido-4,6-dideoxy-D-galactose (MMDBc0030215)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:58:43 UTC

Update Date

2022-08-31 17:40:45 UTC

Metabolite ID

MMDBc0030215

Metabolite Identification

Common Name

dTDP-4-Acetamido-4,6-dideoxy-D-galactose

Description

dTDP-4-acetamido-4,6-dideoxy-D-galactose reacts with undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate to produce undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate and dTDP. The reaction is catalyzed by certain members of the fucosyltransferase family of enzymes.

Structure

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


  Mrv0541 02241203512D          

 38 40  0  0  1  0            999 V2000
    3.8873  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729  -12.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018  -12.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308  -10.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3163  -11.2387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0308  -10.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018  -10.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163   -9.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018  -10.0012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8873   -9.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873  -11.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163  -12.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7453  -11.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7453   -9.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4597  -10.0012    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722   -9.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1742  -10.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0472  -10.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8887  -10.0012    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3012  -10.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762   -9.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6031   -9.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3177  -10.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0321   -9.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1184   -8.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7858   -9.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253   -8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3378   -9.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1583   -9.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6433   -8.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4939  -10.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4638   -8.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3144  -10.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7993   -9.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5053   -8.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090  -10.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6198   -9.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9488   -8.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 11  7  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  1  0  0  0
  4 13  1  6  0  0  0
 14  6  1  6  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 14 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 17 19  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 23 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  2  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 28 29  1  0  0  0  0
 35 25  1  0  0  0  0
 36 31  2  0  0  0  0
 37 34  2  0  0  0  0
 38 32  1  0  0  0  0
M  END

HMDB0012222
     RDKit          3D
dTDP-4-acetamido-4,6-dideoxy-D-galactose
 67 69  0  0  0  0  0  0  0  0999 V2000
   -9.5946   -0.6454    1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8135   -0.7403    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3938   -0.9876   -0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4140   -0.5484    0.2768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6032   -0.6327   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678   -1.8359   -0.8300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3148   -2.9496   -0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -1.3958    0.0676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7148   -2.4882    0.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -0.3578   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    0.4063    0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.1670   -0.0717 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0594   -1.0803   -0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -0.0362    1.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687    1.5046   -0.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    0.9909   -1.7685 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3233    1.3054   -3.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   -0.6905   -1.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    1.7395   -1.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    1.6562   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    2.3389    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    1.7566   -0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507    0.5612    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    0.1913   -0.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015   -0.9597    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3285   -1.3184    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8386   -2.6162    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683   -0.4770   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3723   -0.8035   -0.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6785    0.6813   -0.9874 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799    1.0045   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395    2.0940   -1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126    0.7647    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763    2.1351    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    2.2150    2.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    0.3914   -1.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7964    0.6154   -1.1700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9026    1.5912   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4473   -1.3525    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9674    0.4131    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9418   -0.9179    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9655   -0.3457    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2857   -0.8593   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -1.9773   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238   -3.7185   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588   -0.9418    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386   -3.2974    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -0.9446   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    0.8497    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -0.8217   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    2.1786    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    0.6148    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    3.4063   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -0.2782   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3645   -1.6336    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957   -3.0305   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2213   -2.4563    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9819   -3.3192    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    1.3419   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270    0.7469    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -0.0154    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    2.8795    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    3.1440    2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2949    1.1502   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9014    1.5577    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    1.4289    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816    2.6513   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 23 33  1  0
 33 34  1  0
 34 35  1  0
 10 36  1  0
 36 37  1  0
 37 38  1  0
 37  5  1  0
 34 21  1  0
 31 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  6
  7 45  1  0
  8 46  1  1
  9 47  1  0
 10 48  1  0
 14 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 30 59  1  0
 33 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 37 64  1  6
 38 65  1  0
 38 66  1  0
 38 67  1  0
M  END


  Mrv0541 02241203512D          

 38 40  0  0  1  0            999 V2000
    3.8873  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729  -12.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018  -12.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308  -10.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3163  -11.2387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0308  -10.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018  -10.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163   -9.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018  -10.0012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8873   -9.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873  -11.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163  -12.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7453  -11.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7453   -9.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4597  -10.0012    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722   -9.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1742  -10.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0472  -10.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8887  -10.0012    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3012  -10.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762   -9.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6031   -9.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3177  -10.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0321   -9.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1184   -8.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7858   -9.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253   -8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3378   -9.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1583   -9.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6433   -8.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4939  -10.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4638   -8.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3144  -10.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7993   -9.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5053   -8.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090  -10.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6198   -9.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9488   -8.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 11  7  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  1  0  0  0
  4 13  1  6  0  0  0
 14  6  1  6  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 14 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 17 19  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 23 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  2  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 28 29  1  0  0  0  0
 35 25  1  0  0  0  0
 36 31  2  0  0  0  0
 37 34  2  0  0  0  0
 38 32  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030215

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@H]1OC(OP(O)(=O)OP(O)(=O)OCC2OC(CC2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@@H](O)C1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10?,11?,12?,13?,14+,15-,17?/m1/s1

> <INCHI_KEY>
YHXQWYBLXUELDA-ANBZSJOMSA-N

> <FORMULA>
C18H29N3O15P2

> <MOLECULAR_WEIGHT>
589.3815

> <EXACT_MASS>
589.107390297

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
51.10045590664829

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R,4S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy}({[hydroxy({[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-2.9415447533333325

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1564689574070486

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7358461641173415

> <JCHEM_PKA_STRONGEST_BASIC>
-0.382106318723065

> <JCHEM_POLAR_SURFACE_AREA>
259.95

> <JCHEM_REFRACTIVITY>
118.85979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy({hydroxy[3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012222
     RDKit          3D
dTDP-4-acetamido-4,6-dideoxy-D-galactose
 67 69  0  0  0  0  0  0  0  0999 V2000
   -9.5946   -0.6454    1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8135   -0.7403    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3938   -0.9876   -0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4140   -0.5484    0.2768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6032   -0.6327   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678   -1.8359   -0.8300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3148   -2.9496   -0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -1.3958    0.0676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7148   -2.4882    0.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -0.3578   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    0.4063    0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.1670   -0.0717 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0594   -1.0803   -0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -0.0362    1.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687    1.5046   -0.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    0.9909   -1.7685 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3233    1.3054   -3.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   -0.6905   -1.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    1.7395   -1.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    1.6562   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    2.3389    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    1.7566   -0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507    0.5612    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    0.1913   -0.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015   -0.9597    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3285   -1.3184    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8386   -2.6162    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683   -0.4770   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3723   -0.8035   -0.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6785    0.6813   -0.9874 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799    1.0045   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395    2.0940   -1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126    0.7647    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763    2.1351    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    2.2150    2.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    0.3914   -1.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7964    0.6154   -1.1700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9026    1.5912   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4473   -1.3525    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9674    0.4131    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9418   -0.9179    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9655   -0.3457    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2857   -0.8593   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -1.9773   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238   -3.7185   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588   -0.9418    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386   -3.2974    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -0.9446   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    0.8497    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -0.8217   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    2.1786    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    0.6148    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    3.4063   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -0.2782   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3645   -1.6336    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957   -3.0305   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2213   -2.4563    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9819   -3.3192    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    1.3419   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270    0.7469    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -0.0154    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    2.8795    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    3.1440    2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2949    1.1502   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9014    1.5577    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    1.4289    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816    2.6513   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 23 33  1  0
 33 34  1  0
 34 35  1  0
 10 36  1  0
 36 37  1  0
 37 38  1  0
 37  5  1  0
 34 21  1  0
 31 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  6
  7 45  1  0
  8 46  1  1
  9 47  1  0
 10 48  1  0
 14 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 30 59  1  0
 33 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 37 64  1  6
 38 65  1  0
 38 66  1  0
 38 67  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       7.256 -22.519   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.923 -23.289   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.590 -23.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.257 -20.209   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.924 -20.979   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.257 -18.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.590 -20.209   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.924 -17.899   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.590 -18.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.256 -17.899   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.256 -20.979   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       9.924 -22.519   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.591 -20.979   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      12.591 -17.899   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0      13.925 -18.669   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0      14.695 -17.335   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      15.259 -19.439   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.155 -20.003   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0      16.592 -18.669   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      17.362 -20.003   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      15.822 -17.335   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      17.926 -17.899   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.260 -18.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.593 -17.899   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.754 -16.367   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      22.000 -18.525   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      22.261 -16.047   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.031 -17.381   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      24.562 -17.542   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      25.467 -16.296   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.189 -18.949   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.999 -16.457   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      26.720 -19.110   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      27.625 -17.864   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      19.610 -15.337   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      24.283 -20.195   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      29.157 -18.025   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      27.904 -15.211   0.000  0.00  0.00           C+0
CONECT    1    2    3   11                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    5    6   13                                                  
CONECT    5    4    7   12                                                  
CONECT    6    4    8   14                                                  
CONECT    7    5    9   11                                                  
CONECT    8    6    9                                                       
CONECT    9    7    8   10                                                  
CONECT   10    9                                                            
CONECT   11    7    1                                                       
CONECT   12    5                                                            
CONECT   13    4                                                            
CONECT   14    6   15                                                       
CONECT   15   16   17   18   14                                             
CONECT   16   15                                                            
CONECT   17   15   19                                                       
CONECT   18   15                                                            
CONECT   19   20   21   22   17                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   25   26   23                                                  
CONECT   25   24   27   35                                                  
CONECT   26   24   28                                                       
CONECT   27   25   28                                                       
CONECT   28   26   27   29                                                  
CONECT   29   30   31   28                                                  
CONECT   30   29   32                                                       
CONECT   31   29   33   36                                                  
CONECT   32   30   34   38                                                  
CONECT   33   31   34                                                       
CONECT   34   32   33   37                                                  
CONECT   35   25                                                            
CONECT   36   31                                                            
CONECT   37   34                                                            
CONECT   38   32                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

COMPND    HMDB0012222
HETATM    1  C1  UNL     1      -9.595  -0.645   1.486  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.814  -0.740   0.230  1.00  0.00           C  
HETATM    3  O1  UNL     1      -9.394  -0.988  -0.855  1.00  0.00           O  
HETATM    4  N1  UNL     1      -7.414  -0.548   0.277  1.00  0.00           N  
HETATM    5  C3  UNL     1      -6.603  -0.633  -0.937  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.668  -1.836  -0.830  1.00  0.00           C  
HETATM    7  O2  UNL     1      -6.315  -2.950  -0.348  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.524  -1.396   0.068  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.715  -2.488   0.412  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.743  -0.358  -0.708  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.978   0.406   0.157  1.00  0.00           O  
HETATM   12  P1  UNL     1      -1.323   0.167  -0.072  1.00  0.00           P  
HETATM   13  O5  UNL     1      -1.059  -1.080  -0.879  1.00  0.00           O  
HETATM   14  O6  UNL     1      -0.637  -0.036   1.483  1.00  0.00           O  
HETATM   15  O7  UNL     1      -0.569   1.505  -0.762  1.00  0.00           O  
HETATM   16  P2  UNL     1       0.675   0.991  -1.769  1.00  0.00           P  
HETATM   17  O8  UNL     1       0.323   1.305  -3.225  1.00  0.00           O  
HETATM   18  O9  UNL     1       0.931  -0.691  -1.649  1.00  0.00           O  
HETATM   19  O10 UNL     1       2.138   1.740  -1.448  1.00  0.00           O  
HETATM   20  C7  UNL     1       2.485   1.656  -0.107  1.00  0.00           C  
HETATM   21  C8  UNL     1       3.812   2.339   0.163  1.00  0.00           C  
HETATM   22  O11 UNL     1       4.840   1.757  -0.575  1.00  0.00           O  
HETATM   23  C9  UNL     1       5.151   0.561   0.058  1.00  0.00           C  
HETATM   24  N2  UNL     1       6.536   0.191  -0.135  1.00  0.00           N  
HETATM   25  C10 UNL     1       7.001  -0.960   0.335  1.00  0.00           C  
HETATM   26  C11 UNL     1       8.329  -1.318   0.151  1.00  0.00           C  
HETATM   27  C12 UNL     1       8.839  -2.616   0.685  1.00  0.00           C  
HETATM   28  C13 UNL     1       9.168  -0.477  -0.521  1.00  0.00           C  
HETATM   29  O12 UNL     1      10.372  -0.803  -0.687  1.00  0.00           O  
HETATM   30  N3  UNL     1       8.678   0.681  -0.987  1.00  0.00           N  
HETATM   31  C14 UNL     1       7.380   1.005  -0.794  1.00  0.00           C  
HETATM   32  O13 UNL     1       6.939   2.094  -1.238  1.00  0.00           O  
HETATM   33  C15 UNL     1       4.913   0.765   1.524  1.00  0.00           C  
HETATM   34  C16 UNL     1       4.276   2.135   1.572  1.00  0.00           C  
HETATM   35  O14 UNL     1       3.248   2.215   2.501  1.00  0.00           O  
HETATM   36  O15 UNL     1      -4.503   0.391  -1.553  1.00  0.00           O  
HETATM   37  C17 UNL     1      -5.796   0.615  -1.170  1.00  0.00           C  
HETATM   38  C18 UNL     1      -5.903   1.591  -0.005  1.00  0.00           C  
HETATM   39  H1  UNL     1     -10.447  -1.352   1.492  1.00  0.00           H  
HETATM   40  H2  UNL     1      -9.967   0.413   1.559  1.00  0.00           H  
HETATM   41  H3  UNL     1      -8.942  -0.918   2.320  1.00  0.00           H  
HETATM   42  H4  UNL     1      -6.966  -0.346   1.190  1.00  0.00           H  
HETATM   43  H5  UNL     1      -7.286  -0.859  -1.793  1.00  0.00           H  
HETATM   44  H6  UNL     1      -5.230  -1.977  -1.839  1.00  0.00           H  
HETATM   45  H7  UNL     1      -6.324  -3.718  -1.002  1.00  0.00           H  
HETATM   46  H8  UNL     1      -4.859  -0.942   0.999  1.00  0.00           H  
HETATM   47  H9  UNL     1      -4.239  -3.297   0.188  1.00  0.00           H  
HETATM   48  H10 UNL     1      -3.016  -0.945  -1.344  1.00  0.00           H  
HETATM   49  H11 UNL     1      -0.769   0.850   1.933  1.00  0.00           H  
HETATM   50  H12 UNL     1       1.405  -0.822  -0.785  1.00  0.00           H  
HETATM   51  H13 UNL     1       1.718   2.179   0.483  1.00  0.00           H  
HETATM   52  H14 UNL     1       2.523   0.615   0.224  1.00  0.00           H  
HETATM   53  H15 UNL     1       3.774   3.406  -0.098  1.00  0.00           H  
HETATM   54  H16 UNL     1       4.513  -0.278  -0.324  1.00  0.00           H  
HETATM   55  H17 UNL     1       6.364  -1.634   0.863  1.00  0.00           H  
HETATM   56  H18 UNL     1       9.596  -3.031  -0.010  1.00  0.00           H  
HETATM   57  H19 UNL     1       9.221  -2.456   1.707  1.00  0.00           H  
HETATM   58  H20 UNL     1       7.982  -3.319   0.694  1.00  0.00           H  
HETATM   59  H21 UNL     1       9.295   1.342  -1.503  1.00  0.00           H  
HETATM   60  H22 UNL     1       5.827   0.747   2.129  1.00  0.00           H  
HETATM   61  H23 UNL     1       4.209  -0.015   1.900  1.00  0.00           H  
HETATM   62  H24 UNL     1       5.038   2.879   1.844  1.00  0.00           H  
HETATM   63  H25 UNL     1       3.221   3.144   2.858  1.00  0.00           H  
HETATM   64  H26 UNL     1      -6.295   1.150  -2.034  1.00  0.00           H  
HETATM   65  H27 UNL     1      -6.901   1.558   0.462  1.00  0.00           H  
HETATM   66  H28 UNL     1      -5.148   1.429   0.763  1.00  0.00           H  
HETATM   67  H29 UNL     1      -5.782   2.651  -0.368  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3    4
CONECT    4    5   42
CONECT    5    6   37   43
CONECT    6    7    8   44
CONECT    7   45
CONECT    8    9   10   46
CONECT    9   47
CONECT   10   11   36   48
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   49
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   50
CONECT   19   20
CONECT   20   21   51   52
CONECT   21   22   34   53
CONECT   22   23
CONECT   23   24   33   54
CONECT   24   25   31
CONECT   25   26   26   55
CONECT   26   27   28
CONECT   27   56   57   58
CONECT   28   29   29   30
CONECT   30   31   59
CONECT   31   32   32
CONECT   33   34   60   61
CONECT   34   35   62
CONECT   35   63
CONECT   36   37
CONECT   37   38   64
CONECT   38   65   66   67
END

HMDB0012222
     RDKit          3D
dTDP-4-acetamido-4,6-dideoxy-D-galactose
 67 69  0  0  0  0  0  0  0  0999 V2000
   -9.5946   -0.6454    1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8135   -0.7403    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3938   -0.9876   -0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4140   -0.5484    0.2768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6032   -0.6327   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678   -1.8359   -0.8300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3148   -2.9496   -0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -1.3958    0.0676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7148   -2.4882    0.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -0.3578   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    0.4063    0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.1670   -0.0717 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0594   -1.0803   -0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -0.0362    1.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687    1.5046   -0.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    0.9909   -1.7685 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3233    1.3054   -3.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   -0.6905   -1.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    1.7395   -1.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    1.6562   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    2.3389    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    1.7566   -0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507    0.5612    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    0.1913   -0.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015   -0.9597    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3285   -1.3184    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8386   -2.6162    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683   -0.4770   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3723   -0.8035   -0.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6785    0.6813   -0.9874 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799    1.0045   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395    2.0940   -1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126    0.7647    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763    2.1351    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    2.2150    2.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    0.3914   -1.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7964    0.6154   -1.1700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9026    1.5912   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4473   -1.3525    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9674    0.4131    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9418   -0.9179    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9655   -0.3457    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2857   -0.8593   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -1.9773   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238   -3.7185   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588   -0.9418    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386   -3.2974    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -0.9446   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    0.8497    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -0.8217   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    2.1786    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    0.6148    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    3.4063   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -0.2782   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3645   -1.6336    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957   -3.0305   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2213   -2.4563    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9819   -3.3192    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    1.3419   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270    0.7469    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -0.0154    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    2.8795    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    3.1440    2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2949    1.1502   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9014    1.5577    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    1.4289    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816    2.6513   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 23 33  1  0
 33 34  1  0
 34 35  1  0
 10 36  1  0
 36 37  1  0
 37 38  1  0
 37  5  1  0
 34 21  1  0
 31 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  6
  7 45  1  0
  8 46  1  1
  9 47  1  0
 10 48  1  0
 14 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 30 59  1  0
 33 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 37 64  1  6
 38 65  1  0
 38 66  1  0
 38 67  1  0
M  END

Synonyms

Value	Source
TDP-4-acetamido-4,6-Dideoxy-D-galactose	HMDB
TDP-Fuc-4-nac	HMDB

Molecular Formula

C₁₈H₂₉N₃O₁₅P₂

Average Mass

589.3815

Monoisotopic Mass

589.107390297

IUPAC Name

{[(3R,4S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy}({[hydroxy({[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphinic acid

Traditional Name

[(3R,4S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy({hydroxy[3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphoryl}oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

C[C@H]1OC(OP(O)(=O)OP(O)(=O)OCC2OC(CC2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@@H](O)C1NC(C)=O

InChI Identifier

InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10?,11?,12?,13?,14+,15-,17?/m1/s1

InChI Key

YHXQWYBLXUELDA-ANBZSJOMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

Pyrimidine nucleotide sugar
Pyrimidine 2'-deoxyribonucleoside diphosphate
Pentose phosphate
Monosaccharide phosphate
Organic pyrophosphate
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Tetrahydrofuran
Heteroaromatic compound
Acetamide
Vinylogous amide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Lactam
Urea
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Alcohol
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	7 g/L	ALOGPS
logP	-0.98	ALOGPS
logP	-2.9	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	-0.38	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	259.95 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	118.86 m³·mol⁻¹	ChemAxon
Polarizability	51.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fi3-2912210000-f236800b9ea7dbdbc3e3	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-004l-5982503000-79125e55f9f7a2c55fc7	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-f7a2498425541d18be17	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-2921000000-48f99fad61488b9aebc6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-3900000000-ab03069c074b9d44b24c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004r-3902360000-7ea32efc573937e26e96	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fbd-5905010000-1a60390d221fe42f6751	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bvl-4900000000-67cffdb89f0e9fb148ae	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0301090000-98d568ca19349700cef7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-4921150000-f1bbebffe5a7eb4ba3ba	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ou-3910000000-b99e9cf3521aa54e6ac7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000090000-1ac94c56ce51c1ddb59b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9313240000-0b8ec16dca58c4798042	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-3309100000-a2da5e2ab068e38735db	2021-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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

Metabolic Reactions

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	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0012222

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028866

KNApSAcK ID

Not Available

Chemspider ID

35032421

KEGG Compound ID

Not Available

BioCyc ID

TDP-FUC4NAC

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481392

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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 dTDP-4-Acetamido-4,6-dideoxy-D-galactose (MMDBc0030215)

MOL for #<Metabolite:0x00007fdb2d632580>

3D MOL for #<Metabolite:0x00007fdb2d632580>

3D SDF for #<Metabolite:0x00007fdb2d632580>

3D-SDF for #<Metabolite:0x00007fdb2d632580>

PDB for #<Metabolite:0x00007fdb2d632580>

3D PDB for #<Metabolite:0x00007fdb2d632580>

SMILES for #<Metabolite:0x00007fdb2d632580>

INCHI for #<Metabolite:0x00007fdb2d632580>

Structure for #<Metabolite:0x00007fdb2d632580>

3D Structure for #<Metabolite:0x00007fdb2d632580>