MiMeDB: Showing metabocard for UDP-N-acetyl-alpha-D-galactosamine (MMDBc0054689)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:24:31 UTC

Update Date

2024-04-30 20:55:32 UTC

Metabolite ID

MMDBc0054689

Metabolite Identification

Common Name

UDP-N-acetyl-alpha-D-galactosamine

Description

UDP-N-acetyl-alpha-D-galactosamine, also known as UDP-galnac or acetylgalactosamine, UDP, 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. UDP-N-acetyl-alpha-D-galactosamine is an extremely weak basic (essentially neutral) compound (based on its pKa). A UDP-N-acetyl-D-galactosamine in which the anomeric centre of the galactosamine moiety has alpha-configuration. UDP-N-acetyl-alpha-D-galactosamine exists in all living organisms, ranging from bacteria to humans.

Structure

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


  Mrv1652308081921452D          

 39 41  0  0  1  0            999 V2000
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1270    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 27 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END

HMDB0060522
     RDKit          3D
UDP-N-acetyl-alpha-D-galactosamine
 66 68  0  0  0  0  0  0  0  0999 V2000
   -5.0367   -4.1555    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378   -2.7684    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783   -2.5386    2.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059   -1.6938   -0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124   -0.3024    0.3302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0384    0.5004   -0.3519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2612   -0.2756   -1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   -0.3394   -0.7311 P   0  0  1  0  0  5  0  0  0  0  0  0
   -1.5529   -0.2431    0.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079   -1.8445   -1.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316    0.8550   -1.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    1.1134   -0.7416 P   0  0  1  0  0  5  0  0  0  0  0  0
    1.3018    2.4219   -1.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    1.3379    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -0.0784   -1.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -0.2329   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -1.2882   -0.2963 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5912   -1.0154   -1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -1.2188   -1.0323 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6023    0.0570   -0.9793 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    1.2177   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    2.4315   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9570    2.4352   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    3.5224   -0.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5788    1.2630   -0.6492 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9212    0.0864   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -1.0069   -0.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706   -1.8608    0.3120 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0978   -3.2525    0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -1.4832    0.9209 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1958   -2.5386    1.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175    1.5696   -1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390    2.4153   -0.3531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5751    3.3265    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514    4.1204    1.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508    1.7283    0.3760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2299    1.6917    1.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4583    0.2687   -0.0803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4998   -0.3763    0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795   -4.3010   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0626   -4.4761   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728   -4.8861    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1555   -1.8918   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0561   -0.2157    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    0.8742    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -2.3112   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    0.5152    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    0.6948    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907   -0.5699    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -2.2750   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   -1.8617   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    1.1904   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    3.3529   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6092    1.2560   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730   -1.4861    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7415   -3.4993   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903   -0.5565    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582   -2.3921    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229    3.1046   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598    4.0148   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437    2.7819    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8866    4.8261    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4531    2.1262    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7786    2.3377    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5749    0.1915   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3135   -0.3927   -0.0047 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
  8  7  1  1
  8  9  2  0
  8 10  1  0
  8 11  1  0
 12 11  1  6
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  6 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  5  1  0
 30 17  1  0
 26 20  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  1
  6 45  1  1
 10 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  6
 19 51  1  6
 21 52  1  0
 22 53  1  0
 25 54  1  0
 28 55  1  1
 29 56  1  0
 30 57  1  1
 31 58  1  0
 33 59  1  6
 34 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  1
 37 64  1  0
 38 65  1  6
 39 66  1  0
M  END


  Mrv1652308081921452D          

 39 41  0  0  1  0            999 V2000
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1270    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 27 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054689

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1

> <INCHI_KEY>
LFTYTUAZOPRMMI-NESSUJCYSA-N

> <FORMULA>
C17H27N3O17P2

> <MOLECULAR_WEIGHT>
607.3537

> <EXACT_MASS>
607.081569477

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.05265215365394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-5.284643272333334

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1791675779187587

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.737213537795745

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5185279253200745

> <JCHEM_POLAR_SURFACE_AREA>
300.4099999999999

> <JCHEM_REFRACTIVITY>
117.55709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060522
     RDKit          3D
UDP-N-acetyl-alpha-D-galactosamine
 66 68  0  0  0  0  0  0  0  0999 V2000
   -5.0367   -4.1555    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378   -2.7684    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783   -2.5386    2.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059   -1.6938   -0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124   -0.3024    0.3302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0384    0.5004   -0.3519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2612   -0.2756   -1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   -0.3394   -0.7311 P   0  0  1  0  0  5  0  0  0  0  0  0
   -1.5529   -0.2431    0.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079   -1.8445   -1.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316    0.8550   -1.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    1.1134   -0.7416 P   0  0  1  0  0  5  0  0  0  0  0  0
    1.3018    2.4219   -1.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    1.3379    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -0.0784   -1.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -0.2329   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -1.2882   -0.2963 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5912   -1.0154   -1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -1.2188   -1.0323 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6023    0.0570   -0.9793 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    1.2177   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    2.4315   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9570    2.4352   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    3.5224   -0.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5788    1.2630   -0.6492 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9212    0.0864   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -1.0069   -0.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706   -1.8608    0.3120 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0978   -3.2525    0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -1.4832    0.9209 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1958   -2.5386    1.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175    1.5696   -1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390    2.4153   -0.3531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5751    3.3265    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514    4.1204    1.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508    1.7283    0.3760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2299    1.6917    1.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4583    0.2687   -0.0803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4998   -0.3763    0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795   -4.3010   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0626   -4.4761   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728   -4.8861    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1555   -1.8918   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0561   -0.2157    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    0.8742    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -2.3112   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    0.5152    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    0.6948    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907   -0.5699    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -2.2750   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   -1.8617   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    1.1904   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    3.3529   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6092    1.2560   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730   -1.4861    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7415   -3.4993   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903   -0.5565    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582   -2.3921    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229    3.1046   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598    4.0148   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437    2.7819    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8866    4.8261    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4531    2.1262    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7786    2.3377    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5749    0.1915   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3135   -0.3927   -0.0047 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
  8  7  1  1
  8  9  2  0
  8 10  1  0
  8 11  1  0
 12 11  1  6
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  6 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  5  1  0
 30 17  1  0
 26 20  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  1
  6 45  1  1
 10 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  6
 19 51  1  6
 21 52  1  0
 22 53  1  0
 25 54  1  0
 28 55  1  1
 29 56  1  0
 30 57  1  1
 31 58  1  0
 33 59  1  6
 34 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  1
 37 64  1  0
 38 65  1  6
 39 66  1  0
M  END

HEADER    PROTEIN                                 08-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-AUG-19         0                                  
HETATM    1  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -5.335   6.160   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      -1.334   3.850   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      -2.104   2.516   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.564   5.184   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0       0.000   1.540   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      -1.540   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.580  -3.215   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.342  -5.926   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.377  -2.739   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       3.009  -5.926   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.724  -9.663   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0       3.288  -8.578   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.851  -7.494   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13    5   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   25   31                                                  
CONECT   31   30                                                            
CONECT   32   27   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

COMPND    HMDB0060522
HETATM    1  C1  UNL     1      -5.037  -4.156   0.331  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.038  -2.768   0.831  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.978  -2.539   2.058  1.00  0.00           O  
HETATM    4  N1  UNL     1      -5.106  -1.694  -0.070  1.00  0.00           N  
HETATM    5  C3  UNL     1      -5.112  -0.302   0.330  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.038   0.500  -0.352  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.261  -0.276  -1.213  1.00  0.00           O  
HETATM    8  P1  UNL     1      -1.648  -0.339  -0.731  1.00  0.00           P  
HETATM    9  O3  UNL     1      -1.553  -0.243   0.767  1.00  0.00           O  
HETATM   10  O4  UNL     1      -1.008  -1.844  -1.187  1.00  0.00           O  
HETATM   11  O5  UNL     1      -0.732   0.855  -1.475  1.00  0.00           O  
HETATM   12  P2  UNL     1       0.743   1.113  -0.742  1.00  0.00           P  
HETATM   13  O6  UNL     1       1.302   2.422  -1.311  1.00  0.00           O  
HETATM   14  O7  UNL     1       0.603   1.338   0.915  1.00  0.00           O  
HETATM   15  O8  UNL     1       1.878  -0.078  -1.122  1.00  0.00           O  
HETATM   16  C5  UNL     1       2.727  -0.233  -0.043  1.00  0.00           C  
HETATM   17  C6  UNL     1       3.786  -1.288  -0.296  1.00  0.00           C  
HETATM   18  O9  UNL     1       4.591  -1.015  -1.366  1.00  0.00           O  
HETATM   19  C7  UNL     1       5.898  -1.219  -1.032  1.00  0.00           C  
HETATM   20  N2  UNL     1       6.602   0.057  -0.979  1.00  0.00           N  
HETATM   21  C8  UNL     1       5.961   1.218  -1.205  1.00  0.00           C  
HETATM   22  C9  UNL     1       6.620   2.432  -1.157  1.00  0.00           C  
HETATM   23  C10 UNL     1       7.957   2.435  -0.871  1.00  0.00           C  
HETATM   24  O10 UNL     1       8.568   3.522  -0.824  1.00  0.00           O  
HETATM   25  N3  UNL     1       8.579   1.263  -0.649  1.00  0.00           N  
HETATM   26  C11 UNL     1       7.921   0.086  -0.700  1.00  0.00           C  
HETATM   27  O11 UNL     1       8.545  -1.007  -0.483  1.00  0.00           O  
HETATM   28  C12 UNL     1       5.971  -1.861   0.312  1.00  0.00           C  
HETATM   29  O12 UNL     1       6.098  -3.253   0.199  1.00  0.00           O  
HETATM   30  C13 UNL     1       4.631  -1.483   0.921  1.00  0.00           C  
HETATM   31  O13 UNL     1       4.196  -2.539   1.719  1.00  0.00           O  
HETATM   32  O14 UNL     1      -4.517   1.570  -1.064  1.00  0.00           O  
HETATM   33  C14 UNL     1      -5.339   2.415  -0.353  1.00  0.00           C  
HETATM   34  C15 UNL     1      -4.575   3.327   0.588  1.00  0.00           C  
HETATM   35  O15 UNL     1      -5.551   4.120   1.233  1.00  0.00           O  
HETATM   36  C16 UNL     1      -6.451   1.728   0.376  1.00  0.00           C  
HETATM   37  O16 UNL     1      -6.230   1.692   1.766  1.00  0.00           O  
HETATM   38  C17 UNL     1      -6.458   0.269  -0.080  1.00  0.00           C  
HETATM   39  O17 UNL     1      -7.500  -0.376   0.579  1.00  0.00           O  
HETATM   40  H1  UNL     1      -4.379  -4.301  -0.543  1.00  0.00           H  
HETATM   41  H2  UNL     1      -6.063  -4.476  -0.016  1.00  0.00           H  
HETATM   42  H3  UNL     1      -4.673  -4.886   1.106  1.00  0.00           H  
HETATM   43  H4  UNL     1      -5.155  -1.892  -1.092  1.00  0.00           H  
HETATM   44  H5  UNL     1      -5.056  -0.216   1.441  1.00  0.00           H  
HETATM   45  H6  UNL     1      -3.340   0.874   0.446  1.00  0.00           H  
HETATM   46  H7  UNL     1      -0.592  -2.311  -0.426  1.00  0.00           H  
HETATM   47  H8  UNL     1       0.554   0.515   1.430  1.00  0.00           H  
HETATM   48  H9  UNL     1       3.254   0.695   0.249  1.00  0.00           H  
HETATM   49  H10 UNL     1       2.191  -0.570   0.886  1.00  0.00           H  
HETATM   50  H11 UNL     1       3.275  -2.275  -0.495  1.00  0.00           H  
HETATM   51  H12 UNL     1       6.422  -1.862  -1.783  1.00  0.00           H  
HETATM   52  H13 UNL     1       4.895   1.190  -1.430  1.00  0.00           H  
HETATM   53  H14 UNL     1       6.085   3.353  -1.341  1.00  0.00           H  
HETATM   54  H15 UNL     1       9.609   1.256  -0.429  1.00  0.00           H  
HETATM   55  H16 UNL     1       6.773  -1.486   0.963  1.00  0.00           H  
HETATM   56  H17 UNL     1       6.742  -3.499  -0.496  1.00  0.00           H  
HETATM   57  H18 UNL     1       4.790  -0.556   1.502  1.00  0.00           H  
HETATM   58  H19 UNL     1       4.458  -2.392   2.669  1.00  0.00           H  
HETATM   59  H20 UNL     1      -5.823   3.105  -1.106  1.00  0.00           H  
HETATM   60  H21 UNL     1      -3.960   4.015  -0.004  1.00  0.00           H  
HETATM   61  H22 UNL     1      -4.044   2.782   1.369  1.00  0.00           H  
HETATM   62  H23 UNL     1      -5.887   4.826   0.649  1.00  0.00           H  
HETATM   63  H24 UNL     1      -7.453   2.126   0.139  1.00  0.00           H  
HETATM   64  H25 UNL     1      -6.779   2.338   2.250  1.00  0.00           H  
HETATM   65  H26 UNL     1      -6.575   0.191  -1.181  1.00  0.00           H  
HETATM   66  H27 UNL     1      -8.314  -0.393  -0.005  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    3    4
CONECT    4    5   43
CONECT    5    6   38   44
CONECT    6    7   32   45
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   10   46
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   47
CONECT   15   16
CONECT   16   17   48   49
CONECT   17   18   30   50
CONECT   18   19
CONECT   19   20   28   51
CONECT   20   21   26
CONECT   21   22   22   52
CONECT   22   23   53
CONECT   23   24   24   25
CONECT   25   26   54
CONECT   26   27   27
CONECT   28   29   30   55
CONECT   29   56
CONECT   30   31   57
CONECT   31   58
CONECT   32   33
CONECT   33   34   36   59
CONECT   34   35   60   61
CONECT   35   62
CONECT   36   37   38   63
CONECT   37   64
CONECT   38   39   65
CONECT   39   66
END

HMDB0060522
     RDKit          3D
UDP-N-acetyl-alpha-D-galactosamine
 66 68  0  0  0  0  0  0  0  0999 V2000
   -5.0367   -4.1555    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378   -2.7684    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783   -2.5386    2.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059   -1.6938   -0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124   -0.3024    0.3302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0384    0.5004   -0.3519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2612   -0.2756   -1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   -0.3394   -0.7311 P   0  0  1  0  0  5  0  0  0  0  0  0
   -1.5529   -0.2431    0.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079   -1.8445   -1.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316    0.8550   -1.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    1.1134   -0.7416 P   0  0  1  0  0  5  0  0  0  0  0  0
    1.3018    2.4219   -1.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    1.3379    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -0.0784   -1.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -0.2329   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -1.2882   -0.2963 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5912   -1.0154   -1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -1.2188   -1.0323 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6023    0.0570   -0.9793 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    1.2177   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    2.4315   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9570    2.4352   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    3.5224   -0.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5788    1.2630   -0.6492 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9212    0.0864   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -1.0069   -0.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706   -1.8608    0.3120 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0978   -3.2525    0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -1.4832    0.9209 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1958   -2.5386    1.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175    1.5696   -1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390    2.4153   -0.3531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5751    3.3265    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514    4.1204    1.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508    1.7283    0.3760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2299    1.6917    1.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4583    0.2687   -0.0803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4998   -0.3763    0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795   -4.3010   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0626   -4.4761   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728   -4.8861    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1555   -1.8918   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0561   -0.2157    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    0.8742    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -2.3112   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    0.5152    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    0.6948    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907   -0.5699    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -2.2750   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   -1.8617   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    1.1904   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    3.3529   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6092    1.2560   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730   -1.4861    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7415   -3.4993   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903   -0.5565    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582   -2.3921    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229    3.1046   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598    4.0148   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437    2.7819    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8866    4.8261    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4531    2.1262    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7786    2.3377    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5749    0.1915   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3135   -0.3927   -0.0047 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
  8  7  1  1
  8  9  2  0
  8 10  1  0
  8 11  1  0
 12 11  1  6
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  6 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  5  1  0
 30 17  1  0
 26 20  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  1
  6 45  1  1
 10 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  6
 19 51  1  6
 21 52  1  0
 22 53  1  0
 25 54  1  0
 28 55  1  1
 29 56  1  0
 30 57  1  1
 31 58  1  0
 33 59  1  6
 34 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  1
 37 64  1  0
 38 65  1  6
 39 66  1  0
M  END

Synonyms

Value	Source
(2R,3R,4R,5R,6R)-3-(Acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)	ChEBI
UDP-GalNac	ChEBI
URIDINE-diphosphATE-N-acetylgalactosamine	ChEBI
(2R,3R,4R,5R,6R)-3-(Acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphoric acid (non-preferred name)	Generator
URIDINE-diphosphoric acid-N-acetylgalactosamine	Generator
UDP-N-Acetyl-a-D-galactosamine	Generator
UDP-N-Acetyl-α-D-galactosamine	Generator
Acetylgalactosamine, UDP	HMDB
Diphosphate N-acetylgalactosamine, uridine	HMDB
N-Acetylgalactosamine, uridine diphosphate	HMDB
UDP Acetylgalactosamine	HMDB
Uridine diphosphate N acetylgalactosamine	HMDB
Uridine diphosphate N-acetylgalactosamine	HMDB

Molecular Formula

C₁₇H₂₇N₃O₁₇P₂

Average Mass

607.3537

Monoisotopic Mass

607.081569477

IUPAC Name

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

Traditional Name

{[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1

InChI Key

LFTYTUAZOPRMMI-NESSUJCYSA-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 ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
N-acyl-alpha-hexosamine
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Vinylogous amide
Acetamide
Tetrahydrofuran
Heteroaromatic compound
Urea
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Lactam
Azacycle
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organopnictogen compound
Organooxygen compound
Alcohol
Primary alcohol
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

UDP-N-acetyl-D-galactosamine (CHEBI:67168 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	11.4 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-5.3	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	300.41 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	117.56 m³·mol⁻¹	ChemAxon
Polarizability	51.05 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	splash10-0f96-5924660000-c11cc7fa21a050c0f373	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0itc-5952736000-d36d9e2016c3cc3efc48	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0a4i-5332109000-51407a00f408770ec019	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-05cr-5796100000-28a7cdf50cd872a70c19	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0udr-1960000000-6ceaa442b144ea3c15f7	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-05cr-5796100000-28a7cdf50cd872a70c19	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0udr-0960000000-4fe256abaca31372a85e	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0w9r-0109400000-575f7ec36f9ae9d27e15	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-05cr-5796100000-ef277cb632a7059b8761	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0910020000-b4f448790a5adc1b2231	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3921000000-b1ea97b129b6c701887e	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-5910000000-af36b4483c7d5529ce86	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01pc-9801421000-87db24d9515a2033d9b0	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01po-9605020000-323a53bc8a8e293636d7	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06tf-5911000000-aee8e2f7d665fa10b3b1	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00mk-0000982000-8e4f05f581cea906b6bb	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0hi2-0213591000-da4a947496986866c59e	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-6980020000-82befaa44d12d4c3c15d	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000029000-6a481f04b19fa3177889	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6s-5100192000-07c7ec84c4bab85e334a	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053u-4719110000-3a1b07828c441361af2f	2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

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
MMDBp0192491	Beta-1,4 N-acetylgalactosaminyltransferase 1	Enzyme	Q00973	Homo sapiens
MMDBp0192605	Polypeptide N-acetylgalactosaminyltransferase 11	Unknown	Q8NCW6	Homo sapiens
MMDBp0192606	Polypeptide N-acetylgalactosaminyltransferase 4	Unknown	Q8N4A0	Homo sapiens
MMDBp0192607	Polypeptide N-acetylgalactosaminyltransferase 3	Unknown	Q14435	Homo sapiens
MMDBp0192608	Probable polypeptide N-acetylgalactosaminyltransferase 8	Unknown	Q9NY28	Homo sapiens
MMDBp0192609	Polypeptide N-acetylgalactosaminyltransferase-like protein 2	Unknown	Q8N3T1	Homo sapiens
MMDBp0192610	Putative polypeptide N-acetylgalactosaminyltransferase-like protein 1	Unknown	Q8N428	Homo sapiens
MMDBp0192611	Polypeptide N-acetylgalactosaminyltransferase 10	Unknown	Q86SR1	Homo sapiens
MMDBp0192612	Polypeptide N-acetylgalactosaminyltransferase 13	Unknown	Q8IUC8	Homo sapiens
MMDBp0192613	Putative polypeptide N-acetylgalactosaminyltransferase-like protein 3	Unknown	Q6IS24	Homo sapiens
MMDBp0192614	Putative polypeptide N-acetylgalactosaminyltransferase-like protein 4	Unknown	Q6P9A2	Homo sapiens
MMDBp0192616	Polypeptide N-acetylgalactosaminyltransferase 6	Unknown	Q8NCL4	Homo sapiens
MMDBp0192617	Polypeptide N-acetylgalactosaminyltransferase 14	Unknown	Q96FL9	Homo sapiens
MMDBp0192618	Polypeptide N-acetylgalactosaminyltransferase 2	Unknown	Q10471	Homo sapiens
MMDBp0192619	Polypeptide N-acetylgalactosaminyltransferase 12	Unknown	Q8IXK2	Homo sapiens
MMDBp0192620	Polypeptide N-acetylgalactosaminyltransferase 1	Unknown	Q10472	Homo sapiens
MMDBp0192621	Polypeptide N-acetylgalactosaminyltransferase 5	Unknown	Q7Z7M9	Homo sapiens
MMDBp0192663	UDP-GalNAc:beta-1,3-N-acetylgalactosaminyltransferase 1	Unknown	O75752	Homo sapiens
MMDBp0192685	UDP-N-acetylhexosamine pyrophosphorylase	Enzyme	Q16222	Homo sapiens
MMDBp0192709	Chondroitin sulfate synthase 3	Unknown	Q70JA7	Homo sapiens
MMDBp0192710	Chondroitin sulfate synthase 2	Unknown	Q8IZ52	Homo sapiens
MMDBp0192711	Chondroitin sulfate synthase 1	Unknown	Q86X52	Homo sapiens
MMDBp0194000	Polypeptide N-acetylgalactosaminyltransferase 9	Unknown	Q9HCQ5	Homo sapiens
MMDBp0194483	Polypeptide N-acetylgalactosaminyltransferase-like 6	Unknown	Q49A17	Homo sapiens
MMDBp0195870	Beta-1,4-N-acetylgalactosaminyltransferase 3	Enzyme	Q6L9W6	Homo sapiens
MMDBp0195887	N-acetyl-beta-glucosaminyl-glycoprotein 4-beta-N-acetylgalactosaminyltransferase 1	Enzyme	Q76KP1	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0013997	Uridine diphosphate-N-acetylglucosamine	UDP-N-acetyl-alpha-D-galactosamine	UDP-N-acetylglucosamine 4-epimerase	Epimerization	RHEA	34755880
MMDBr0015338	Hydrogen Ion	diphosphate	Bifunctional sugar-1-phosphate nucleotidylyltransferase/acetyltransferase	N-Acetylation	RHEA	34755880
MMDBr0015353	N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate	Hydrogen Ion	N,N'-diacetylbacillosaminyl-diphospho-undecaprenol alpha-1,3-N-acetylgalactosaminyltransferase	Transfer of a acetylgalactosaminyl group	RHEA	34755880
MMDBr0015355	N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,heptacis-undecaprenyl diphosphate	[alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tri-trans,hepta-cis-undecaprenyl diphosphate	GalNAc-alpha-(1->4)-GalNAc-alpha-(1->3)-diNAcBac-PP-undecaprenol alpha-1,4-N-acetyl-D-galactosaminyltransferase	GalNAc-alpha-(1->4)-GalNAc-alpha-(1->3)-diNAcBac-PP-undecaprenol alpha-1,4-N-acetyl-D-galactosaminyltransferase	RHEA	34755880
MMDBr0015359	N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate	Hydrogen Ion	N-acetylgalactosamine-N,N'-diacetylbacillosaminyl-diphospho-undecaprenol 4-alpha-N-acetylgalactosaminyltransferase	Transfer of a acetylgalactosaminyl group	RHEA	34755880
MMDBr0015534	N-acetyl-alpha-D-galactosaminyl-di-trans,octa-cis-undecaprenyl diphosphate	alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-di-trans,octa-cis-undecaprenyl diphosphate	Probable O-antigen biosynthesis glycosyltransferase WbiN	Glycosylation	RHEA	34755880
MMDBr0015539	di-trans,octa-cis-undecaprenyl phosphate	N-acetyl-alpha-D-galactosaminyl-di-trans,octa-cis-undecaprenyl diphosphate	Putative undecaprenyl-phosphate N-acetylgalactosaminyl 1-phosphate transferase	Transfer of phosphate group	RHEA	34755880
MMDBr0024668	UDP-N-acetyl-alpha-D-galactosamine	Hydrogen Ion	Chondroitin synthase	Synthesis	RHEA	34755880
MMDBr0025541	UDP-N-acetyl-alpha-D-galactosamine	Hydrogen Ion	Chondroitin synthase	Synthesis	RHEA	34755880

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
Bacteria	Proteobacteria	4	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool
Archaea/Archaea	Crenarchaeota	1
Bacteria	Firmicutes	1	Human feces

Exposure Sources

Source Type	Source Sub-type	Species	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

HMDB ID

HMDB0060522

DrugBank ID

DB02196

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

22161

KEGG Compound ID

Not Available

BioCyc ID

UDP-N-ACETYL-GALACTOSAMINE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23700

PDB ID

UD2

ChEBI ID

67168

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Showing metabocard for UDP-N-acetyl-alpha-D-galactosamine (MMDBc0054689)

MOL for #<Metabolite:0x000055c79897e130>

3D MOL for #<Metabolite:0x000055c79897e130>

3D SDF for #<Metabolite:0x000055c79897e130>

3D-SDF for #<Metabolite:0x000055c79897e130>

PDB for #<Metabolite:0x000055c79897e130>

3D PDB for #<Metabolite:0x000055c79897e130>

SMILES for #<Metabolite:0x000055c79897e130>

INCHI for #<Metabolite:0x000055c79897e130>

Structure for #<Metabolite:0x000055c79897e130>

3D Structure for #<Metabolite:0x000055c79897e130>