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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:46:56 UTC

HMDB ID

HMDB0000934

Secondary Accession Numbers

HMDB00934

Metabolite Identification

Common Name

Uridine diphosphate acetylgalactosamine 4-sulfate

Description

Uridine diphosphate acetylgalactosamine 4-sulfate, also known as UDP-N-acetylgalactosamine 4-sulfate or UDP-galnac-S, belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. Uridine diphosphate acetylgalactosamine 4-sulfate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make uridine diphosphate acetylgalactosamine 4-sulfate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Uridine diphosphate acetylgalactosamine 4-sulfate.

Structure

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

Uridine triphosphate.mol
  Mrv0541 02231218492D          

 43 44  0  0  0  0            999 V2000
    1.3040    1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    1.2056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8497    0.3907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1146    0.0162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0145   -0.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    0.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0942    1.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836    0.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    0.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282    0.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    3.1692    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    3.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    5.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    3.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    4.5494    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    4.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    4.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -4.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -3.2838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8703   -2.8713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -2.8713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0137   -3.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -2.0463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0137   -1.6338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0137   -0.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -4.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -0.8088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597   -0.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -0.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -1.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    0.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -4.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -5.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -4.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  1 18  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 35  2  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 30 39  1  1  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 25 41  1  0  0  0  0
  3 40  1  1  0  0  0
M  END

HMDB0000934
     RDKit          3D
Uridine diphosphate acetylgalactosamine 4-sulfate
 70 71  0  0  0  0  0  0  0  0999 V2000
    6.3429   -2.6423   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -1.6450   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -1.4150    1.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561   -1.0012   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -1.3155   -2.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.0010   -0.8712 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9158    0.4480   -2.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    1.1859   -0.1120 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0348    1.7229   -0.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    2.1955    0.2251 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0793    1.5816    1.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    1.4744    0.5101 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.2588    2.3503   -0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743    2.0000    1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -0.0612    0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -0.1653    0.0557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9020   -1.2535    0.9872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3835   -0.9896    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    0.2438    1.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553    0.5320    1.9755 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.0089   -0.6034    1.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7200    0.5978    3.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6844    1.9475    1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356    3.3301    2.0528 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8592    3.5610    2.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0201    4.6470    1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0475    3.2116    3.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623   -2.4505    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060   -2.2415   -0.9621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0650   -3.2060   -1.7600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934   -3.8966   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -4.8516   -1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566   -5.1367   -3.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -6.0014   -3.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -4.4346   -3.7375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -3.5031   -3.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -2.8521   -3.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -0.8161   -1.2757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9220   -0.2972   -2.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    3.3954    0.8409 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5589    3.9426   -0.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215    3.0163    2.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    4.1490    2.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467   -3.6409   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8390   -2.4810   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292   -2.5764    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -0.4997   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -0.3150   -2.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    0.5856   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802    0.8129    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.8871   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    2.4782   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    0.7886    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -1.1828    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -1.7517    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374   -0.9674    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417    1.0734    4.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9692    5.4831    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0090    3.3411    3.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -2.3822   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -3.7100   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305   -5.4070   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -4.6186   -4.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -0.6235   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    0.4934   -2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    4.2195    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    4.8243    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    2.4932    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    2.3546    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    4.5671    3.3129 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  2  0
  4  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  2  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  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 29 38  1  0
 38 39  1  0
 10 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 38 16  1  0
 36 30  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  6 47  1  1
  7 48  1  0
  7 49  1  0
  8 50  1  1
  9 51  1  0
 10 52  1  6
 16 53  1  1
 17 54  1  1
 18 55  1  0
 18 56  1  0
 22 57  1  0
 26 58  1  0
 27 59  1  0
 29 60  1  1
 31 61  1  0
 32 62  1  0
 35 63  1  0
 38 64  1  6
 39 65  1  0
 40 66  1  1
 41 67  1  0
 42 68  1  0
 42 69  1  0
 43 70  1  0
M  END

Uridine triphosphate.mol
  Mrv0541 02231218492D          

 43 44  0  0  0  0            999 V2000
    1.3040    1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    1.2056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8497    0.3907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1146    0.0162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0145   -0.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    0.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0942    1.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836    0.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    0.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282    0.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    3.1692    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    3.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    5.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    3.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    4.5494    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    4.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    4.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -4.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -3.2838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8703   -2.8713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -2.8713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0137   -3.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -2.0463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0137   -1.6338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0137   -0.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -4.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -0.8088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597   -0.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -0.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -1.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    0.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -4.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -5.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -4.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  1 18  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 35  2  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 30 39  1  1  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 25 41  1  0  0  0  0
  3 40  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0000934

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C(=O)[C@H](N)[C@@H](O)[C@@H](OS(=O)(=O)O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N3O20P2S/c1-6(22)11(25)10(18)12(26)14(7(23)4-21)38-43(34,35)39-15-8(5-36-42(32,33)40-41(29,30)31)37-16(13(15)27)20-3-2-9(24)19-17(20)28/h2-3,7-8,10,12-16,21,23,26-27H,4-5,18H2,1H3,(H,32,33)(H,19,24,28)(H2,29,30,31)/t7-,8-,10+,12-,13-,14+,15-,16-/m1/s1

> <INCHI_KEY>
MVHRGUAARHOHCJ-JANKDUHBSA-N

> <FORMULA>
C17H27N3O20P2S

> <MOLECULAR_WEIGHT>
687.417

> <EXACT_MASS>
687.038384033

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
55.60721472895276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-3-[({[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl]oxy}sulfonyl)oxy]-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-6.1258511763766315

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1901787218285818

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7717305128969345

> <JCHEM_PKA_STRONGEST_BASIC>
6.433840222091871

> <JCHEM_POLAR_SURFACE_AREA>
365.61

> <JCHEM_REFRACTIVITY>
129.34979999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-3-({[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl]oxysulfonyl}oxy)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000934
     RDKit          3D
Uridine diphosphate acetylgalactosamine 4-sulfate
 70 71  0  0  0  0  0  0  0  0999 V2000
    6.3429   -2.6423   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -1.6450   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -1.4150    1.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561   -1.0012   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -1.3155   -2.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.0010   -0.8712 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9158    0.4480   -2.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    1.1859   -0.1120 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0348    1.7229   -0.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    2.1955    0.2251 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0793    1.5816    1.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    1.4744    0.5101 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.2588    2.3503   -0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743    2.0000    1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -0.0612    0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -0.1653    0.0557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9020   -1.2535    0.9872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3835   -0.9896    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    0.2438    1.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553    0.5320    1.9755 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.0089   -0.6034    1.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7200    0.5978    3.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6844    1.9475    1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356    3.3301    2.0528 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8592    3.5610    2.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0201    4.6470    1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0475    3.2116    3.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623   -2.4505    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060   -2.2415   -0.9621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0650   -3.2060   -1.7600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934   -3.8966   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -4.8516   -1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566   -5.1367   -3.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -6.0014   -3.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -4.4346   -3.7375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -3.5031   -3.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -2.8521   -3.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -0.8161   -1.2757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9220   -0.2972   -2.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    3.3954    0.8409 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5589    3.9426   -0.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215    3.0163    2.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    4.1490    2.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467   -3.6409   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8390   -2.4810   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292   -2.5764    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -0.4997   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -0.3150   -2.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    0.5856   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802    0.8129    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.8871   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    2.4782   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    0.7886    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -1.1828    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -1.7517    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374   -0.9674    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417    1.0734    4.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9692    5.4831    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0090    3.3411    3.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -2.3822   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -3.7100   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305   -5.4070   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -4.6186   -4.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -0.6235   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    0.4934   -2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    4.2195    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    4.8243    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    2.4932    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    2.3546    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    4.5671    3.3129 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  2  0
  4  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  2  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  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 29 38  1  0
 38 39  1  0
 10 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 38 16  1  0
 36 30  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  6 47  1  1
  7 48  1  0
  7 49  1  0
  8 50  1  1
  9 51  1  0
 10 52  1  6
 16 53  1  1
 17 54  1  1
 18 55  1  0
 18 56  1  0
 22 57  1  0
 26 58  1  0
 27 59  1  0
 29 60  1  1
 31 61  1  0
 32 62  1  0
 35 63  1  0
 38 64  1  6
 39 65  1  0
 40 66  1  1
 41 67  1  0
 42 68  1  0
 42 69  1  0
 43 70  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Uridine triphosphate.mol                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       2.434   3.339   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.345   2.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.586   0.729   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.214   0.030   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.027  -1.491   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.875   1.119   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.176   2.491   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -2.396   0.878   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.365   2.075   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.813   3.513   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -4.886   1.834   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -5.438   0.396   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.959   0.155   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.469  -0.800   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.948  -0.559   0.000  0.00  0.00           C+0
HETATM   16  P   UNK     0       3.124   5.916   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0       4.213   7.005   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.035   4.827   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.833   9.980   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.213   4.827   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.035   7.005   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0       2.434   8.492   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0       0.947   8.891   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.922   8.094   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.958  -7.670   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.958  -6.130   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.625  -5.360   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       4.292  -5.360   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.626  -6.130   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.292  -3.820   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.626  -3.050   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.626  -1.510   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.959  -3.820   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.959  -5.360   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.625  -8.440   0.000  0.00  0.00           O+0
HETATM   36  S   UNK     0       2.958  -1.510   0.000  0.00  0.00           S+0
HETATM   37  O   UNK     0       1.418  -1.510   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.498  -1.510   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.958  -3.050   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.958   0.030   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.292  -8.440   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.292  -9.980   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.626  -7.670   0.000  0.00  0.00           C+0
CONECT    1    2   18                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    8                                                       
CONECT   16   17   18   20   21                                             
CONECT   17   16                                                            
CONECT   18   16    1                                                       
CONECT   19   22                                                            
CONECT   20   16                                                            
CONECT   21   16   22                                                       
CONECT   22   21   19   23   24                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   26   35   41                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   39                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   25                                                            
CONECT   36   37   38   39   40                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   30                                                       
CONECT   40   36    3                                                       
CONECT   41   42   43   25                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

COMPND    HMDB0000934
HETATM    1  C1  UNL     1       6.343  -2.642  -0.259  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.262  -1.645  -0.001  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.021  -1.415   1.213  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.556  -1.001  -1.088  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.882  -1.315  -2.279  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.477   0.001  -0.871  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.916   0.448  -2.124  1.00  0.00           N  
HETATM    8  C5  UNL     1       4.052   1.186  -0.112  1.00  0.00           C  
HETATM    9  O3  UNL     1       5.035   1.723  -0.940  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.983   2.195   0.225  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.079   1.582   1.065  1.00  0.00           O  
HETATM   12  S1  UNL     1       0.533   1.474   0.510  1.00  0.00           S  
HETATM   13  O5  UNL     1       0.259   2.350  -0.677  1.00  0.00           O  
HETATM   14  O6  UNL     1      -0.374   2.000   1.619  1.00  0.00           O  
HETATM   15  O7  UNL     1       0.021  -0.061   0.167  1.00  0.00           O  
HETATM   16  C7  UNL     1      -1.352  -0.165   0.056  1.00  0.00           C  
HETATM   17  C8  UNL     1      -1.902  -1.254   0.987  1.00  0.00           C  
HETATM   18  C9  UNL     1      -3.384  -0.990   1.155  1.00  0.00           C  
HETATM   19  O8  UNL     1      -3.603   0.244   1.792  1.00  0.00           O  
HETATM   20  P1  UNL     1      -5.255   0.532   1.975  1.00  0.00           P  
HETATM   21  O9  UNL     1      -6.009  -0.603   1.333  1.00  0.00           O  
HETATM   22  O10 UNL     1      -5.720   0.598   3.596  1.00  0.00           O  
HETATM   23  O11 UNL     1      -5.684   1.947   1.151  1.00  0.00           O  
HETATM   24  P2  UNL     1      -5.336   3.330   2.053  1.00  0.00           P  
HETATM   25  O12 UNL     1      -3.859   3.561   2.192  1.00  0.00           O  
HETATM   26  O13 UNL     1      -6.020   4.647   1.244  1.00  0.00           O  
HETATM   27  O14 UNL     1      -6.047   3.212   3.596  1.00  0.00           O  
HETATM   28  O15 UNL     1      -1.662  -2.451   0.367  1.00  0.00           O  
HETATM   29  C10 UNL     1      -1.406  -2.241  -0.962  1.00  0.00           C  
HETATM   30  N2  UNL     1      -2.065  -3.206  -1.760  1.00  0.00           N  
HETATM   31  C11 UNL     1      -3.093  -3.897  -1.234  1.00  0.00           C  
HETATM   32  C12 UNL     1      -3.800  -4.852  -1.919  1.00  0.00           C  
HETATM   33  C13 UNL     1      -3.457  -5.137  -3.220  1.00  0.00           C  
HETATM   34  O16 UNL     1      -4.072  -6.001  -3.889  1.00  0.00           O  
HETATM   35  N3  UNL     1      -2.419  -4.435  -3.737  1.00  0.00           N  
HETATM   36  C14 UNL     1      -1.745  -3.503  -3.040  1.00  0.00           C  
HETATM   37  O17 UNL     1      -0.782  -2.852  -3.522  1.00  0.00           O  
HETATM   38  C15 UNL     1      -1.704  -0.816  -1.276  1.00  0.00           C  
HETATM   39  O18 UNL     1      -0.922  -0.297  -2.298  1.00  0.00           O  
HETATM   40  C16 UNL     1       3.659   3.395   0.841  1.00  0.00           C  
HETATM   41  O19 UNL     1       4.559   3.943  -0.086  1.00  0.00           O  
HETATM   42  C17 UNL     1       4.422   3.016   2.066  1.00  0.00           C  
HETATM   43  O20 UNL     1       5.029   4.149   2.644  1.00  0.00           O  
HETATM   44  H1  UNL     1       5.847  -3.641  -0.243  1.00  0.00           H  
HETATM   45  H2  UNL     1       6.839  -2.481  -1.232  1.00  0.00           H  
HETATM   46  H3  UNL     1       7.129  -2.576   0.522  1.00  0.00           H  
HETATM   47  H4  UNL     1       2.681  -0.500  -0.289  1.00  0.00           H  
HETATM   48  H5  UNL     1       3.017  -0.315  -2.845  1.00  0.00           H  
HETATM   49  H6  UNL     1       1.888   0.586  -2.012  1.00  0.00           H  
HETATM   50  H7  UNL     1       4.480   0.813   0.833  1.00  0.00           H  
HETATM   51  H8  UNL     1       4.581   1.887  -1.820  1.00  0.00           H  
HETATM   52  H9  UNL     1       2.515   2.478  -0.756  1.00  0.00           H  
HETATM   53  H10 UNL     1      -1.870   0.789   0.213  1.00  0.00           H  
HETATM   54  H11 UNL     1      -1.452  -1.183   1.997  1.00  0.00           H  
HETATM   55  H12 UNL     1      -3.834  -1.752   1.850  1.00  0.00           H  
HETATM   56  H13 UNL     1      -3.937  -0.967   0.214  1.00  0.00           H  
HETATM   57  H14 UNL     1      -5.042   1.073   4.155  1.00  0.00           H  
HETATM   58  H15 UNL     1      -5.969   5.483   1.792  1.00  0.00           H  
HETATM   59  H16 UNL     1      -7.009   3.341   3.538  1.00  0.00           H  
HETATM   60  H17 UNL     1      -0.295  -2.382  -1.107  1.00  0.00           H  
HETATM   61  H18 UNL     1      -3.410  -3.710  -0.201  1.00  0.00           H  
HETATM   62  H19 UNL     1      -4.631  -5.407  -1.491  1.00  0.00           H  
HETATM   63  H20 UNL     1      -2.125  -4.619  -4.720  1.00  0.00           H  
HETATM   64  H21 UNL     1      -2.785  -0.624  -1.428  1.00  0.00           H  
HETATM   65  H22 UNL     1      -1.344   0.493  -2.701  1.00  0.00           H  
HETATM   66  H23 UNL     1       2.929   4.219   1.036  1.00  0.00           H  
HETATM   67  H24 UNL     1       4.859   4.824   0.224  1.00  0.00           H  
HETATM   68  H25 UNL     1       3.821   2.493   2.828  1.00  0.00           H  
HETATM   69  H26 UNL     1       5.287   2.355   1.776  1.00  0.00           H  
HETATM   70  H27 UNL     1       4.418   4.567   3.313  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    3    4
CONECT    4    5    5    6
CONECT    6    7    8   47
CONECT    7   48   49
CONECT    8    9   10   50
CONECT    9   51
CONECT   10   11   40   52
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   16
CONECT   16   17   38   53
CONECT   17   18   28   54
CONECT   18   19   55   56
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   57
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   58
CONECT   27   59
CONECT   28   29
CONECT   29   30   38   60
CONECT   30   31   36
CONECT   31   32   32   61
CONECT   32   33   62
CONECT   33   34   34   35
CONECT   35   36   63
CONECT   36   37   37
CONECT   38   39   64
CONECT   39   65
CONECT   40   41   42   66
CONECT   41   67
CONECT   42   43   68   69
CONECT   43   70
END

HMDB0000934
     RDKit          3D
Uridine diphosphate acetylgalactosamine 4-sulfate
 70 71  0  0  0  0  0  0  0  0999 V2000
    6.3429   -2.6423   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -1.6450   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -1.4150    1.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561   -1.0012   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -1.3155   -2.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.0010   -0.8712 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9158    0.4480   -2.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    1.1859   -0.1120 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0348    1.7229   -0.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    2.1955    0.2251 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0793    1.5816    1.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    1.4744    0.5101 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.2588    2.3503   -0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743    2.0000    1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -0.0612    0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -0.1653    0.0557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9020   -1.2535    0.9872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3835   -0.9896    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    0.2438    1.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553    0.5320    1.9755 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.0089   -0.6034    1.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7200    0.5978    3.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6844    1.9475    1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356    3.3301    2.0528 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8592    3.5610    2.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0201    4.6470    1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0475    3.2116    3.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623   -2.4505    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060   -2.2415   -0.9621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0650   -3.2060   -1.7600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934   -3.8966   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -4.8516   -1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566   -5.1367   -3.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -6.0014   -3.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -4.4346   -3.7375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -3.5031   -3.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -2.8521   -3.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -0.8161   -1.2757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9220   -0.2972   -2.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    3.3954    0.8409 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5589    3.9426   -0.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215    3.0163    2.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    4.1490    2.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467   -3.6409   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8390   -2.4810   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292   -2.5764    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -0.4997   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -0.3150   -2.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    0.5856   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802    0.8129    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.8871   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    2.4782   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    0.7886    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -1.1828    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -1.7517    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374   -0.9674    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417    1.0734    4.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9692    5.4831    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0090    3.3411    3.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -2.3822   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -3.7100   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305   -5.4070   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -4.6186   -4.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -0.6235   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    0.4934   -2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    4.2195    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    4.8243    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    2.4932    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    2.3546    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    4.5671    3.3129 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  2  0
  4  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  2  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  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 29 38  1  0
 38 39  1  0
 10 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 38 16  1  0
 36 30  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  6 47  1  1
  7 48  1  0
  7 49  1  0
  8 50  1  1
  9 51  1  0
 10 52  1  6
 16 53  1  1
 17 54  1  1
 18 55  1  0
 18 56  1  0
 22 57  1  0
 26 58  1  0
 27 59  1  0
 29 60  1  1
 31 61  1  0
 32 62  1  0
 35 63  1  0
 38 64  1  6
 39 65  1  0
 40 66  1  1
 41 67  1  0
 42 68  1  0
 42 69  1  0
 43 70  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Uridine diphosphate acetylgalactosamine 4-sulphate	Generator
Uridine diphosphoric acid acetylgalactosamine 4-sulfuric acid	Generator
Uridine diphosphoric acid acetylgalactosamine 4-sulphuric acid	Generator
UDP Acetylgalactosamine-4-sulfate	HMDB
UDP Acetylgalactosamine-4-sulphate	HMDB
UDP-GalNAc-S	HMDB
UDP-N-Acetylgalactosamine 4-sulfate	HMDB
UDP-N-Acetylgalactosamine 4-sulphate	HMDB
UDP-N-Acetylgalactosamine-4-sulfate	HMDB
UDP-N-Acetylgalactosamine-4-sulphate	HMDB
Uridine diphosphate acetylgalactosamine-4-sulfate	HMDB
Uridine diphosphate acetylgalactosamine-4-sulphate	HMDB
Uridine diphosphate-N-acetylgalactosamine 4-sulfate	HMDB
Uridine diphosphate-N-acetylgalactosamine 4-sulphate	HMDB
[({[(2R,3S,4R,5R)-3-[({[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl]oxy}sulfonyl)oxy]-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonate	HMDB
[({[(2R,3S,4R,5R)-3-[({[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl]oxy}sulphonyl)oxy]-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonate	HMDB
[({[(2R,3S,4R,5R)-3-[({[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl]oxy}sulphonyl)oxy]-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid	HMDB

Chemical Formula

C₁₇H₂₇N₃O₂₀P₂S

Average Molecular Weight

687.417

Monoisotopic Molecular Weight

687.038384033

IUPAC Name

[({[(2R,3S,4R,5R)-3-[({[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl]oxy}sulfonyl)oxy]-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

Traditional Name

{[(2R,3S,4R,5R)-3-({[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl]oxysulfonyl}oxy)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

CAS Registry Number

3863-56-7

SMILES

CC(=O)C(=O)[C@H](N)[C@@H](O)[C@@H](OS(=O)(=O)O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)[C@H](O)CO

InChI Identifier

InChI=1S/C17H27N3O20P2S/c1-6(22)11(25)10(18)12(26)14(7(23)4-21)38-43(34,35)39-15-8(5-36-42(32,33)40-41(29,30)31)37-16(13(15)27)20-3-2-9(24)19-17(20)28/h2-3,7-8,10,12-16,21,23,26-27H,4-5,18H2,1H3,(H,32,33)(H,19,24,28)(H2,29,30,31)/t7-,8-,10+,12-,13-,14+,15-,16-/m1/s1

InChI Key

MVHRGUAARHOHCJ-JANKDUHBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine ribonucleotides

Direct Parent

Pyrimidine ribonucleoside diphosphates

Alternative Parents

Substituents

Pyrimidine ribonucleoside diphosphate
Pentose-5-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
Pyrimidone
Sulfuric acid diester
Monoalkyl phosphate
Amino saccharide
Alpha-diketone
Phosphoric acid ester
Beta-aminoketone
Beta-hydroxy ketone
Pyrimidine
Sulfuric acid ester
Alkyl sulfate
Alkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Hydropyrimidine
Tetrahydrofuran
Organic sulfuric acid or derivatives
Alpha-aminoketone
Heteroaromatic compound
Vinylogous amide
Ketone
Lactam
Urea
Secondary alcohol
Polyol
Oxacycle
Azacycle
Organoheterocyclic compound
Primary amine
Primary aliphatic amine
Organic nitrogen compound
Alcohol
Organic oxygen compound
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Primary alcohol
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0000934)

Source

Endogenous

Endogenous (HMDB: HMDB0000934)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	18.3 g/L	ALOGPS
logP	-0.44	ALOGPS
logP	-6.1	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	6.43	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	365.61 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	129.35 m³·mol⁻¹	ChemAxon
Polarizability	55.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	229.583	32859911
AllCCS	[M-H]-	233.68	32859911
DeepCCS	[M+H]+	221.542	30932474
DeepCCS	[M-H]-	219.718	30932474
DeepCCS	[M-2H]-	253.662	30932474
DeepCCS	[M+Na]+	227.437	30932474
AllCCS	[M+H]+	229.6	32859911
AllCCS	[M+H-H2O]+	228.8	32859911
AllCCS	[M+NH4]+	230.2	32859911
AllCCS	[M+Na]+	230.4	32859911
AllCCS	[M-H]-	233.7	32859911
AllCCS	[M+Na-2H]-	235.7	32859911
AllCCS	[M+HCOO]-	238.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Uridine diphosphate acetylgalactosamine 4-sulfate	CC(=O)C(=O)[C@H](N)[C@@H](O)[C@@H](OS(=O)(=O)O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)[C@H](O)CO	5300.2	Standard polar	33892256
Uridine diphosphate acetylgalactosamine 4-sulfate	CC(=O)C(=O)[C@H](N)[C@@H](O)[C@@H](OS(=O)(=O)O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)[C@H](O)CO	3497.6	Standard non polar	33892256
Uridine diphosphate acetylgalactosamine 4-sulfate	CC(=O)C(=O)[C@H](N)[C@@H](O)[C@@H](OS(=O)(=O)O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)[C@H](O)CO	5340.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03kc-9220124000-79cda7c8037481659d82	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate 10V, Positive-QTOF	splash10-03di-1900003000-85980a1c193e47afbb93	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate 20V, Positive-QTOF	splash10-03di-6900000000-d52eb84653bbd4f831f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate 40V, Positive-QTOF	splash10-03di-7900000000-c07851e38db539a734ab	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate 10V, Negative-QTOF	splash10-03g3-4700039000-453c8f226a99307b4eff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate 20V, Negative-QTOF	splash10-01t9-9600001000-f1175285415919e3ec81	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate 40V, Negative-QTOF	splash10-004i-9200000000-bd3297369a67fee46f99	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate 10V, Negative-QTOF	splash10-014i-0000092000-776c8bca3f9939dd5ea5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate 20V, Negative-QTOF	splash10-01bi-1000190000-8f9834c35c8b8e6e616e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate 40V, Negative-QTOF	splash10-0006-9000030000-0090e623e45d1b6a0b08	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate 10V, Positive-QTOF	splash10-03ds-3400059000-fcab821fdcb18802dcc7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate 20V, Positive-QTOF	splash10-08fu-9100010000-d43b1eee86cd62324ea6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine diphosphate acetylgalactosamine 4-sulfate 40V, Positive-QTOF	splash10-03dm-9000010000-7ea3c60be3c430bb6819	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022324

KNApSAcK ID

Not Available

Chemspider ID

17216024

KEGG Compound ID

C04426

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5883

PubChem Compound

22833553

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Leznicki, Antoni J.; Bialkowski, Karol. Improved high-performance liquid chromatographic method for N-acetylgalactosamine-4-sulfate sulfatase (arylsulfatase B) activity determination using uridine diphospho-N-acetylgalactosamine-4-sulfate. Journal of Chromatography, B: Biomedical Sciences and Applications (1997), 696(2), 193-202.

Material Safety Data Sheet (MSDS)

Not Available

General References

Inoue H, Otsu K, Yoneda M, Kimata K, Suzuki S, Nakanishi Y: Glycosaminoglycan sulfotransferases in human and animal sera. J Biol Chem. 1986 Apr 5;261(10):4460-9. [PubMed:3457007 ]
McGovern MM, Vine DT, Haskins ME, Desnick RJ: Purification and properties of feline and human arylsulfatase B isozymes. Evidence for feline homodimeric and human monomeric structures. J Biol Chem. 1982 Nov 10;257(21):12605-10. [PubMed:7130169 ]
Stevens RL, Fluharty AL, Killgrove AR, Kihara Y: Arylsulfatase of human tissue. Studies on a form of arylsulfatase B found predominantly in brain. Biochim Biophys Acta. 1977 Apr 12;481(2):549-60. [PubMed:870049 ]

Showing metabocard for Uridine diphosphate acetylgalactosamine 4-sulfate (HMDB0000934)

MOL for HMDB0000934 (Uridine diphosphate acetylgalactosamine 4-sulfate)

3D MOL for HMDB0000934 (Uridine diphosphate acetylgalactosamine 4-sulfate)

3D SDF for HMDB0000934 (Uridine diphosphate acetylgalactosamine 4-sulfate)

3D-SDF for HMDB0000934 (Uridine diphosphate acetylgalactosamine 4-sulfate)

PDB for HMDB0000934 (Uridine diphosphate acetylgalactosamine 4-sulfate)

3D PDB for HMDB0000934 (Uridine diphosphate acetylgalactosamine 4-sulfate)

SMILES for HMDB0000934 (Uridine diphosphate acetylgalactosamine 4-sulfate)

INCHI for HMDB0000934 (Uridine diphosphate acetylgalactosamine 4-sulfate)

Structure for HMDB0000934 (Uridine diphosphate acetylgalactosamine 4-sulfate)

3D Structure for HMDB0000934 (Uridine diphosphate acetylgalactosamine 4-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra