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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2009-02-26 10:22:29 UTC

Update Date

2021-09-14 15:18:00 UTC

HMDB ID

HMDB0011720

Secondary Accession Numbers

HMDB11720

Metabolite Identification

Common Name

UDP-N-acetylmuraminate

Description

UDP-N-acetylmuraminate, also known as UDP-N-acetylmuraminic acid, 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-acetylmuraminate 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 UDP-N-acetylmuraminate a potential biomarker for the consumption of these foods. UDP-N-acetylmuraminate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on UDP-N-acetylmuraminate.

Structure

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


  Mrv0541 02241201522D          

 44 46  0  0  0  0            999 V2000
   11.1627  -11.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9877  -11.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4002  -11.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9877  -12.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2252  -11.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4002  -10.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9877   -9.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1627   -9.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7502   -9.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1627   -8.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9877   -8.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4002   -9.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2252   -9.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4002   -7.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2252   -7.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9251   -9.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5126   -8.3032    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.2271   -7.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7982   -8.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001   -7.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5126   -6.8742    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.2271   -7.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7982   -6.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9251   -6.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7502   -6.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1627   -5.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8271   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4402   -4.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547   -4.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9831   -5.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9084   -4.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9946   -3.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7483   -3.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4157   -3.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1694   -3.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5758   -4.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4896   -5.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3540   -3.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0201   -4.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7502  -10.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9251  -10.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5126   -9.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5126  -11.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END

HMDB0011720
     RDKit          3D
UDP-N-acetylmuraminate
 75 77  0  0  0  0  0  0  0  0999 V2000
   -5.8428   -3.9558    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2717   -2.8089    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157   -2.7080    1.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9398   -0.7331    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -0.5666    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.3948   -0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -2.7482    0.1196 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0191   -3.8868    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0404   -2.3226    1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0122    0.6165   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    0.3717   -0.7859 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3303    1.3467   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6545    1.0198   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0711   -0.2969   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2633   -0.6173   -0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1011   -1.2359   -0.3823 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8045   -0.9107   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9818   -1.8635   -0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550    1.6051   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546    2.5478    0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765    0.6764    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005    0.4376    1.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382    0.7043    0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    1.7245    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    3.0186    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    3.0200   -0.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    1.6218    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942    2.8125    1.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    0.5646    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9685    0.5247    0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519    1.0863   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3575    0.0212   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059    2.3117   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8125    2.3015    0.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2305    3.4243   -1.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925   -4.0389   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9350   -3.7244   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3503   -2.3187   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8855    0.9339   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770    2.3795   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    1.7716   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3939   -2.2356   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4857    2.0799   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483    3.4503    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    1.1825    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -0.1953    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356    1.8033    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6241    3.8925    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    2.5544   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377    1.2540    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9790    3.1847    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244    0.9028   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6346    1.3103   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5501    4.1970   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0
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 30 31  1  0
  6 32  1  0
 32 33  1  0
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 38  5  1  0
 30 17  1  0
 26 20  1  0
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  5 49  1  0
  6 50  1  0
 10 51  1  0
 14 52  1  0
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 37 69  1  0
 38 70  1  0
 40 71  1  0
 41 72  1  0
 41 73  1  0
 41 74  1  0
 44 75  1  0
M  END


  Mrv0541 02241201522D          

 44 46  0  0  0  0            999 V2000
   11.1627  -11.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9877  -11.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4002  -11.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9877  -12.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2252  -11.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4002  -10.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9877   -9.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1627   -9.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7502   -9.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1627   -8.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9877   -8.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4002   -9.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2252   -9.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4002   -7.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2252   -7.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2271   -7.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7502   -6.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1627   -5.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8271   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4402   -4.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547   -4.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9831   -5.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9084   -4.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9946   -3.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7483   -3.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4157   -3.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1694   -3.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3295   -4.3658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5758   -4.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4896   -5.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3540   -3.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0201   -4.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7502  -10.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9251  -10.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5126   -9.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5126  -11.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011720

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC1C(O)C(CO)OC(OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CC(=O)NC2=O)C1NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)

> <INCHI_KEY>
NQBRVZNDBBMBLJ-UHFFFAOYSA-N

> <FORMULA>
C20H31N3O19P2

> <MOLECULAR_WEIGHT>
679.4164

> <EXACT_MASS>
679.102698849

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
58.15066312622066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-4.594769218000001

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.0432203868821617

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7314841689009461

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6391198642189053

> <JCHEM_POLAR_SURFACE_AREA>
326.71

> <JCHEM_REFRACTIVITY>
132.88679999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011720
     RDKit          3D
UDP-N-acetylmuraminate
 75 77  0  0  0  0  0  0  0  0999 V2000
   -5.8428   -3.9558    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2717   -2.8089    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157   -2.7080    1.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626   -1.8322    0.0652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398   -0.7331    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -0.5666    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.3948   -0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -2.7482    0.1196 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0191   -3.8868    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -3.2575   -1.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -2.3226    1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -1.6637    0.5261 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5967   -2.5301   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -0.2298   -0.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -1.1100    1.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -1.6485    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.4497    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830   -0.6284   -0.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0122    0.6165   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    0.3717   -0.7859 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3303    1.3467   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6545    1.0198   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0711   -0.2969   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2633   -0.6173   -0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1011   -1.2359   -0.3823 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8045   -0.9107   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9818   -1.8635   -0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550    1.6051   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546    2.5478    0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765    0.6764    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005    0.4376    1.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382    0.7043    0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    1.7245    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    3.0186    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    3.0200   -0.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    1.6218    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942    2.8125    1.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    0.5646    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9685    0.5247    0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519    1.0863   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3575    0.0212   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059    2.3117   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8125    2.3015    0.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2305    3.4243   -1.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925   -4.0389   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9350   -3.7244   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7751   -4.9027    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   -1.9535   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484   -0.9262    1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -0.9857    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -2.6051   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756    0.5150    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -2.3187   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -2.2359    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5347    0.0288   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    0.9339   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770    2.3795   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    1.7716   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3939   -2.2356   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4857    2.0799   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483    3.4503    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    1.1825    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -0.1953    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356    1.8033    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    3.1739    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    3.8925    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    2.5544   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377    1.2540    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9790    3.1847    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244    0.9028   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6346    1.3103   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2960   -0.0629   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5556    0.1667   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8132   -0.9542   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5501    4.1970   -0.8946 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
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  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
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 42 44  1  0
 38  5  1  0
 30 17  1  0
 26 20  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
  6 50  1  0
 10 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 25 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 33 64  1  0
 34 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 40 71  1  0
 41 72  1  0
 41 73  1  0
 41 74  1  0
 44 75  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      20.837 -20.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.377 -20.834   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.147 -22.168   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      22.377 -23.501   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      24.687 -22.168   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      23.147 -19.500   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      22.377 -18.167   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.837 -18.167   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.067 -16.833   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      20.837 -15.499   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      22.377 -15.499   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.147 -16.833   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      24.687 -16.833   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      23.147 -14.165   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      24.687 -14.165   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      18.527 -16.833   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      17.757 -15.499   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      19.091 -14.729   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      16.423 -16.269   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      16.987 -14.165   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      17.757 -12.832   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      19.091 -13.602   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      16.423 -12.062   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      18.527 -11.498   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      20.067 -11.498   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.837 -10.164   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.211  -8.758   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.355  -7.727   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.689  -8.497   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      22.368 -10.003   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      24.096  -7.871   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      24.257  -6.339   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.663  -5.713   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.909  -6.618   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      28.316  -5.992   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      26.748  -8.149   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      25.341  -8.776   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      25.181 -10.307   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      21.194  -6.195   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      18.704  -8.437   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      20.067 -19.500   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      18.527 -19.500   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.757 -18.167   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.757 -20.834   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   41                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12    7   11   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14                                                            
CONECT   16    9   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   40                                                  
CONECT   28   27   29   39                                                  
CONECT   29   28   30   31                                                  
CONECT   30   26   29                                                       
CONECT   31   29   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   31   36   38                                                  
CONECT   38   37                                                            
CONECT   39   28                                                            
CONECT   40   27                                                            
CONECT   41    8   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

COMPND    HMDB0011720
HETATM    1  C1  UNL     1      -5.843  -3.956   0.000  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.272  -2.809   0.731  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.516  -2.708   1.941  1.00  0.00           O  
HETATM    4  N1  UNL     1      -4.463  -1.832   0.065  1.00  0.00           N  
HETATM    5  C3  UNL     1      -3.940  -0.733   0.810  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.436  -0.567   0.703  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.038  -1.395  -0.377  1.00  0.00           O  
HETATM    8  P1  UNL     1      -1.190  -2.748   0.120  1.00  0.00           P  
HETATM    9  O3  UNL     1      -2.019  -3.887   0.587  1.00  0.00           O  
HETATM   10  O4  UNL     1      -0.281  -3.258  -1.243  1.00  0.00           O  
HETATM   11  O5  UNL     1      -0.040  -2.323   1.356  1.00  0.00           O  
HETATM   12  P2  UNL     1       1.207  -1.664   0.526  1.00  0.00           P  
HETATM   13  O6  UNL     1       1.597  -2.530  -0.694  1.00  0.00           O  
HETATM   14  O7  UNL     1       0.560  -0.230  -0.273  1.00  0.00           O  
HETATM   15  O8  UNL     1       2.581  -1.110   1.289  1.00  0.00           O  
HETATM   16  C5  UNL     1       3.673  -1.648   0.514  1.00  0.00           C  
HETATM   17  C6  UNL     1       4.368  -0.450   0.004  1.00  0.00           C  
HETATM   18  O9  UNL     1       5.383  -0.628  -0.862  1.00  0.00           O  
HETATM   19  C7  UNL     1       6.012   0.617  -1.033  1.00  0.00           C  
HETATM   20  N2  UNL     1       7.419   0.372  -0.786  1.00  0.00           N  
HETATM   21  C8  UNL     1       8.330   1.347  -0.707  1.00  0.00           C  
HETATM   22  C9  UNL     1       9.654   1.020  -0.461  1.00  0.00           C  
HETATM   23  C10 UNL     1      10.071  -0.297  -0.289  1.00  0.00           C  
HETATM   24  O10 UNL     1      11.263  -0.617  -0.063  1.00  0.00           O  
HETATM   25  N3  UNL     1       9.101  -1.236  -0.382  1.00  0.00           N  
HETATM   26  C11 UNL     1       7.805  -0.911  -0.622  1.00  0.00           C  
HETATM   27  O11 UNL     1       6.982  -1.864  -0.686  1.00  0.00           O  
HETATM   28  C12 UNL     1       5.355   1.605  -0.118  1.00  0.00           C  
HETATM   29  O12 UNL     1       6.155   2.548   0.449  1.00  0.00           O  
HETATM   30  C13 UNL     1       4.676   0.676   0.914  1.00  0.00           C  
HETATM   31  O13 UNL     1       5.601   0.438   1.905  1.00  0.00           O  
HETATM   32  O14 UNL     1      -2.038   0.704   0.419  1.00  0.00           O  
HETATM   33  C14 UNL     1      -2.539   1.725   1.160  1.00  0.00           C  
HETATM   34  C15 UNL     1      -2.193   3.019   0.404  1.00  0.00           C  
HETATM   35  O15 UNL     1      -2.718   3.020  -0.874  1.00  0.00           O  
HETATM   36  C16 UNL     1      -4.020   1.622   1.418  1.00  0.00           C  
HETATM   37  O16 UNL     1      -4.694   2.812   1.269  1.00  0.00           O  
HETATM   38  C17 UNL     1      -4.579   0.565   0.440  1.00  0.00           C  
HETATM   39  O17 UNL     1      -5.969   0.525   0.551  1.00  0.00           O  
HETATM   40  C18 UNL     1      -6.452   1.086  -0.682  1.00  0.00           C  
HETATM   41  C19 UNL     1      -7.357   0.021  -1.214  1.00  0.00           C  
HETATM   42  C20 UNL     1      -7.206   2.312  -0.276  1.00  0.00           C  
HETATM   43  O18 UNL     1      -7.812   2.301   0.831  1.00  0.00           O  
HETATM   44  O19 UNL     1      -7.230   3.424  -1.084  1.00  0.00           O  
HETATM   45  H1  UNL     1      -5.392  -4.039  -1.011  1.00  0.00           H  
HETATM   46  H2  UNL     1      -6.935  -3.724  -0.180  1.00  0.00           H  
HETATM   47  H3  UNL     1      -5.775  -4.903   0.541  1.00  0.00           H  
HETATM   48  H4  UNL     1      -4.273  -1.953  -0.939  1.00  0.00           H  
HETATM   49  H5  UNL     1      -4.148  -0.926   1.906  1.00  0.00           H  
HETATM   50  H6  UNL     1      -1.944  -0.986   1.617  1.00  0.00           H  
HETATM   51  H7  UNL     1      -0.331  -2.605  -1.988  1.00  0.00           H  
HETATM   52  H8  UNL     1       0.776   0.515   0.354  1.00  0.00           H  
HETATM   53  H9  UNL     1       3.350  -2.319  -0.257  1.00  0.00           H  
HETATM   54  H10 UNL     1       4.286  -2.236   1.242  1.00  0.00           H  
HETATM   55  H11 UNL     1       3.535   0.029  -0.694  1.00  0.00           H  
HETATM   56  H12 UNL     1       5.886   0.934  -2.093  1.00  0.00           H  
HETATM   57  H13 UNL     1       8.077   2.379  -0.828  1.00  0.00           H  
HETATM   58  H14 UNL     1      10.445   1.772  -0.375  1.00  0.00           H  
HETATM   59  H15 UNL     1       9.394  -2.236  -0.259  1.00  0.00           H  
HETATM   60  H16 UNL     1       4.486   2.080  -0.693  1.00  0.00           H  
HETATM   61  H17 UNL     1       5.748   3.450   0.212  1.00  0.00           H  
HETATM   62  H18 UNL     1       3.756   1.183   1.309  1.00  0.00           H  
HETATM   63  H19 UNL     1       5.266  -0.195   2.600  1.00  0.00           H  
HETATM   64  H20 UNL     1      -2.036   1.803   2.167  1.00  0.00           H  
HETATM   65  H21 UNL     1      -1.097   3.174   0.348  1.00  0.00           H  
HETATM   66  H22 UNL     1      -2.624   3.892   0.961  1.00  0.00           H  
HETATM   67  H23 UNL     1      -2.104   2.554  -1.535  1.00  0.00           H  
HETATM   68  H24 UNL     1      -4.238   1.254   2.445  1.00  0.00           H  
HETATM   69  H25 UNL     1      -4.979   3.185   2.160  1.00  0.00           H  
HETATM   70  H26 UNL     1      -4.224   0.903  -0.539  1.00  0.00           H  
HETATM   71  H27 UNL     1      -5.635   1.310  -1.352  1.00  0.00           H  
HETATM   72  H28 UNL     1      -8.296  -0.063  -0.577  1.00  0.00           H  
HETATM   73  H29 UNL     1      -7.556   0.167  -2.275  1.00  0.00           H  
HETATM   74  H30 UNL     1      -6.813  -0.954  -1.129  1.00  0.00           H  
HETATM   75  H31 UNL     1      -6.550   4.197  -0.895  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3    4
CONECT    4    5   48
CONECT    5    6   38   49
CONECT    6    7   32   50
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   10   51
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   52
CONECT   15   16
CONECT   16   17   53   54
CONECT   17   18   30   55
CONECT   18   19
CONECT   19   20   28   56
CONECT   20   21   26
CONECT   21   22   22   57
CONECT   22   23   58
CONECT   23   24   24   25
CONECT   25   26   59
CONECT   26   27   27
CONECT   28   29   30   60
CONECT   29   61
CONECT   30   31   62
CONECT   31   63
CONECT   32   33
CONECT   33   34   36   64
CONECT   34   35   65   66
CONECT   35   67
CONECT   36   37   38   68
CONECT   37   69
CONECT   38   39   70
CONECT   39   40
CONECT   40   41   42   71
CONECT   41   72   73   74
CONECT   42   43   43   44
CONECT   44   75
END

HMDB0011720
     RDKit          3D
UDP-N-acetylmuraminate
 75 77  0  0  0  0  0  0  0  0999 V2000
   -5.8428   -3.9558    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2717   -2.8089    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157   -2.7080    1.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626   -1.8322    0.0652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398   -0.7331    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -0.5666    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.3948   -0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -2.7482    0.1196 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0191   -3.8868    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -3.2575   -1.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -2.3226    1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -1.6637    0.5261 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5967   -2.5301   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -0.2298   -0.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -1.1100    1.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -1.6485    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.4497    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830   -0.6284   -0.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0122    0.6165   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    0.3717   -0.7859 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3303    1.3467   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6545    1.0198   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0711   -0.2969   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2633   -0.6173   -0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1011   -1.2359   -0.3823 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8045   -0.9107   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9818   -1.8635   -0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550    1.6051   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546    2.5478    0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765    0.6764    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005    0.4376    1.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382    0.7043    0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    1.7245    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    3.0186    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    3.0200   -0.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    1.6218    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942    2.8125    1.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    0.5646    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9685    0.5247    0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519    1.0863   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3575    0.0212   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059    2.3117   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8125    2.3015    0.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2305    3.4243   -1.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925   -4.0389   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9350   -3.7244   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7751   -4.9027    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   -1.9535   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484   -0.9262    1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -0.9857    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -2.6051   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756    0.5150    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -2.3187   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -2.2359    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5347    0.0288   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    0.9339   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770    2.3795   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    1.7716   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3939   -2.2356   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4857    2.0799   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483    3.4503    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    1.1825    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -0.1953    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356    1.8033    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    3.1739    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    3.8925    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    2.5544   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377    1.2540    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9790    3.1847    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244    0.9028   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6346    1.3103   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2960   -0.0629   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5556    0.1667   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8132   -0.9542   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5501    4.1970   -0.8946 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
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  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
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 42 44  1  0
 38  5  1  0
 30 17  1  0
 26 20  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
  6 50  1  0
 10 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 25 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 33 64  1  0
 34 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 40 71  1  0
 41 72  1  0
 41 73  1  0
 41 74  1  0
 44 75  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
UDP-N-Acetylmuraminic acid	Generator
N-Acetylmuramoyl-UDP	HMDB
UDP-MurNAc	HMDB
UDP-N-Acetyl-D-muramate	HMDB
UDP-N-Acetylmuramate	HMDB
UDP-N-Acetylmuramic acid	HMDB
Uridine diphosphate N-acetylmuramic acid	HMDB

Chemical Formula

C₂₀H₃₁N₃O₁₉P₂

Average Molecular Weight

679.4164

Monoisotopic Molecular Weight

679.102698849

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(OC1C(O)C(CO)OC(OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CC(=O)NC2=O)C1NC(C)=O)C(O)=O

InChI Identifier

InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)

InChI Key

NQBRVZNDBBMBLJ-UHFFFAOYSA-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
Muramic_acid
Pentose phosphate
Pentose-5-phosphate
N-acyl-alpha-hexosamine
Glycosyl compound
N-glycosyl compound
Organic pyrophosphate
Monosaccharide phosphate
Pyrimidone
Monoalkyl phosphate
Sugar acid
Oxane
Hydropyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Acetamide
Vinylogous amide
Heteroaromatic compound
Tetrahydrofuran
Lactam
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Urea
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Prostate (HMDB: HMDB0011720)

Non-excretory biofluid

Biofluid or Excreta

Prostate Tissue (PMID: 19212411)

Source

Endogenous

Endogenous (HMDB: HMDB0011720)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

D-Glutamine and D-Glutamate Metabolism (PathBank: SMP0121265)

Prostate cancer (HMDB: HMDB0011720)

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	11.6 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-4.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	326.71 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	132.89 m³·mol⁻¹	ChemAxon
Polarizability	58.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	251.41	31661259
DarkChem	[M-H]-	237.411	31661259
DeepCCS	[M+H]+	211.877	30932474
DeepCCS	[M-H]-	209.982	30932474
DeepCCS	[M-2H]-	243.221	30932474
DeepCCS	[M+Na]+	217.491	30932474
AllCCS	[M+H]+	231.5	32859911
AllCCS	[M+H-H2O]+	230.8	32859911
AllCCS	[M+NH4]+	232.0	32859911
AllCCS	[M+Na]+	232.2	32859911
AllCCS	[M-H]-	232.8	32859911
AllCCS	[M+Na-2H]-	235.1	32859911
AllCCS	[M+HCOO]-	237.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.86 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9624 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.72 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	485.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	597.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	209.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	53.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	68.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	324.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	340.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	796.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	636.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	172.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	877.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	234.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	346.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	578.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	317.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	683.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
UDP-N-acetylmuraminate	CC(OC1C(O)C(CO)OC(OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CC(=O)NC2=O)C1NC(C)=O)C(O)=O	5220.3	Standard polar	33892256
UDP-N-acetylmuraminate	CC(OC1C(O)C(CO)OC(OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CC(=O)NC2=O)C1NC(C)=O)C(O)=O	3540.0	Standard non polar	33892256
UDP-N-acetylmuraminate	CC(OC1C(O)C(CO)OC(OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CC(=O)NC2=O)C1NC(C)=O)C(O)=O	5405.1	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 - UDP-N-acetylmuraminate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w2c-5322976000-efe17d0e856af1a411b2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - UDP-N-acetylmuraminate GC-MS (TMS_2_15) - 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 - UDP-N-acetylmuraminate 10V, Positive-QTOF	splash10-03di-0900003000-8d55c9b947db81436ea7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - UDP-N-acetylmuraminate 20V, Positive-QTOF	splash10-03di-3911000000-0a57018153dc082345f9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - UDP-N-acetylmuraminate 40V, Positive-QTOF	splash10-03di-5900001000-81426c8d4b738caf5840	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - UDP-N-acetylmuraminate 10V, Negative-QTOF	splash10-0np4-9454518000-cff6c0ae41e5d5c2471b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - UDP-N-acetylmuraminate 20V, Negative-QTOF	splash10-03ec-9502301000-bdeabbd99b46937b13b5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - UDP-N-acetylmuraminate 40V, Negative-QTOF	splash10-06r6-6913000000-780647edc29ebc46ff4f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - UDP-N-acetylmuraminate 10V, Positive-QTOF	splash10-0ue9-0000096000-98b30cf20b9cd158b3ae	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - UDP-N-acetylmuraminate 20V, Positive-QTOF	splash10-0gx3-0100197000-4fce391b3932c157d932	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - UDP-N-acetylmuraminate 40V, Positive-QTOF	splash10-0udi-2389000000-6a1369da7546976c4392	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - UDP-N-acetylmuraminate 10V, Negative-QTOF	splash10-002r-2000059000-71c43c444bd941ed11df	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - UDP-N-acetylmuraminate 20V, Negative-QTOF	splash10-0076-9000041000-bf080a221e01a7a23c05	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - UDP-N-acetylmuraminate 40V, Negative-QTOF	splash10-00ec-4129180000-9ce6a724da7e231bce8b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Prostate Tissue

Tissue Locations

Prostate

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Prostate Tissue	Detected and Quantified	0.5 (0.0-1.0) umol/g tissue	Adult (>18 years old)	Both	Prostate Cancer	19212411	details

Associated Disorders and Diseases

Disease References

Prostate cancer

Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]

Associated OMIM IDs

176807 (Prostate cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028404

KNApSAcK ID

Not Available

Chemspider ID

1136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1169

PDB ID

Not Available

ChEBI ID

88385

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]

Showing metabocard for UDP-N-acetylmuraminate (HMDB0011720)

MOL for HMDB0011720 (UDP-N-acetylmuraminate)

3D MOL for HMDB0011720 (UDP-N-acetylmuraminate)

3D SDF for HMDB0011720 (UDP-N-acetylmuraminate)

3D-SDF for HMDB0011720 (UDP-N-acetylmuraminate)

PDB for HMDB0011720 (UDP-N-acetylmuraminate)

3D PDB for HMDB0011720 (UDP-N-acetylmuraminate)

SMILES for HMDB0011720 (UDP-N-acetylmuraminate)

INCHI for HMDB0011720 (UDP-N-acetylmuraminate)

Structure for HMDB0011720 (UDP-N-acetylmuraminate)

3D Structure for HMDB0011720 (UDP-N-acetylmuraminate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra