Showing metabocard for UDP-N-Acetyl-D-mannosamine (MMDBc0030103)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:54:00 UTC
Update Date2022-08-31 17:39:44 UTC
Metabolite IDMMDBc0030103
Metabolite Identification
Common NameUDP-N-Acetyl-D-mannosamine
DescriptionUDP-N-acetyl-D-mannosamine is a member of the chemical class known as Pyrimidine Nucleotide Sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be241e008>


  Mrv1652303102016492D          

 39 41  0  0  1  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x0000560be241e008>

HMDB0013112
     RDKit          3D
UDP-N-acetyl-D-mannosamine
 66 68  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for #<Metabolite:0x0000560be241e008>


  Mrv1652303102016492D          

 39 41  0  0  1  0            999 V2000
   13.2353   -8.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  1  0  0  0
 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030103

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10+,11-,12-,13-,14-,15-,16?/m0/s1

> <INCHI_KEY>
LFTYTUAZOPRMMI-IUPDHGCPSA-N

> <FORMULA>
C17H27N3O17P2

> <MOLECULAR_WEIGHT>
607.3537

> <EXACT_MASS>
607.081569477

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.14680972561175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-5.284643272333334

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1791675779187587

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.737213537795745

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5185279253200745

> <JCHEM_POLAR_SURFACE_AREA>
300.4099999999999

> <JCHEM_REFRACTIVITY>
117.55709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x0000560be241e008>

HMDB0013112
     RDKit          3D
UDP-N-acetyl-D-mannosamine
 66 68  0  0  0  0  0  0  0  0999 V2000
    6.8851    3.1584   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661    1.9109   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0132    0.8328   -0.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    1.9026   -0.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442    0.7760    0.4943 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8270    0.1302   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    1.1903   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    1.3505   -0.9426 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7949    1.6357   -2.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    2.5634    0.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -0.1102   -0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    0.0168    0.3492 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5004    1.2012    1.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -1.4156    1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    0.1523   -0.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.4634   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    1.1210   -0.1371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3158    0.1698   -0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2205   -0.0114    0.2813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1496   -1.0574    0.1539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3738   -0.8872   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2132   -1.9693   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8227   -3.2129    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5931   -4.1969    0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6122   -3.3518    0.5950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8129   -2.2631    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560   -2.4304    1.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7854    1.4016    0.2552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5795    1.6637    1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528    2.1905    0.3007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3102    2.4474    1.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -0.8685   -0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -1.9785    0.1174 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6793   -2.9476   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -2.4003   -2.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568   -1.6619    0.4288 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6092   -2.6596    1.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462   -0.3120    1.1691 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5600   -0.0787    1.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762    3.4579   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    2.9996   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9101    4.0428   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    2.8412   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.1762    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165   -0.2805   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    3.4228   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -1.2417    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    1.8361   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116    2.1151   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    0.5312    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748   -0.0947    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5995    0.0955   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2052   -1.8686   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3410   -4.2919    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2202    1.6379   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627    2.6086    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4982    3.0998   -0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268    3.1060    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433   -2.4311    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0871   -3.9484   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -3.1085   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252   -2.6076   -2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150   -1.6092   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833   -3.4309    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867   -0.5658    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9406   -0.9570    1.8805 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
 38  5  1  0
 30 17  1  0
 26 20  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  1
  6 45  1  0
 10 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  1
 19 51  1  1
 21 52  1  0
 22 53  1  0
 25 54  1  0
 28 55  1  6
 29 56  1  0
 30 57  1  6
 31 58  1  0
 33 59  1  1
 34 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  6
 37 64  1  0
 38 65  1  1
 39 66  1  0
M  END
Download

PDB for #<Metabolite:0x0000560be241e008>

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      24.706 -16.088   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.372 -16.858   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      22.039 -16.088   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      23.372 -18.398   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      24.706 -19.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.040 -18.398   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      26.040 -16.858   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      27.373 -19.168   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      28.707 -18.398   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      27.373 -20.708   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.707 -21.478   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      28.707 -23.018   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      26.040 -21.478   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      24.706 -20.708   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      23.372 -21.478   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      23.372 -23.018   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      21.832 -23.018   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      24.912 -23.018   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      23.372 -24.558   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      22.039 -25.328   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      21.268 -23.994   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      22.809 -26.662   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      20.705 -26.098   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.705 -27.638   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.371 -28.408   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.210 -29.939   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.704 -30.260   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.934 -28.926   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.402 -28.765   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.964 -27.781   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.644 -26.275   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      17.077 -31.667   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      17.983 -32.912   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.356 -34.319   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.825 -34.480   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.198 -35.887   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      14.920 -33.234   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      15.546 -31.827   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.641 -30.582   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14    5   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   25   28   31                                                  
CONECT   31   30                                                            
CONECT   32   27   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   32   37   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END
Download

3D PDB for #<Metabolite:0x0000560be241e008>

COMPND    HMDB0013112
HETATM    1  C1  UNL     1       6.885   3.158  -1.412  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.366   1.911  -0.806  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.013   0.833  -0.952  1.00  0.00           O  
HETATM    4  N1  UNL     1       5.172   1.903  -0.090  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.544   0.776   0.494  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.827   0.130  -0.734  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.227   1.190  -1.352  1.00  0.00           O  
HETATM    8  P1  UNL     1       1.594   1.350  -0.943  1.00  0.00           P  
HETATM    9  O3  UNL     1       0.795   1.636  -2.190  1.00  0.00           O  
HETATM   10  O4  UNL     1       1.366   2.563   0.209  1.00  0.00           O  
HETATM   11  O5  UNL     1       1.064  -0.110  -0.296  1.00  0.00           O  
HETATM   12  P2  UNL     1      -0.420   0.017   0.349  1.00  0.00           P  
HETATM   13  O6  UNL     1      -0.500   1.201   1.310  1.00  0.00           O  
HETATM   14  O7  UNL     1      -0.867  -1.416   1.193  1.00  0.00           O  
HETATM   15  O8  UNL     1      -1.606   0.152  -0.857  1.00  0.00           O  
HETATM   16  C5  UNL     1      -2.217   1.463  -0.710  1.00  0.00           C  
HETATM   17  C6  UNL     1      -3.538   1.121  -0.137  1.00  0.00           C  
HETATM   18  O9  UNL     1      -4.316   0.170  -0.808  1.00  0.00           O  
HETATM   19  C7  UNL     1      -5.221  -0.011   0.281  1.00  0.00           C  
HETATM   20  N2  UNL     1      -6.150  -1.057   0.154  1.00  0.00           N  
HETATM   21  C8  UNL     1      -7.374  -0.887  -0.396  1.00  0.00           C  
HETATM   22  C9  UNL     1      -8.213  -1.969  -0.445  1.00  0.00           C  
HETATM   23  C10 UNL     1      -7.823  -3.213   0.058  1.00  0.00           C  
HETATM   24  O10 UNL     1      -8.593  -4.197   0.012  1.00  0.00           O  
HETATM   25  N3  UNL     1      -6.612  -3.352   0.595  1.00  0.00           N  
HETATM   26  C11 UNL     1      -5.813  -2.263   0.623  1.00  0.00           C  
HETATM   27  O11 UNL     1      -4.656  -2.430   1.136  1.00  0.00           O  
HETATM   28  C12 UNL     1      -5.785   1.402   0.255  1.00  0.00           C  
HETATM   29  O12 UNL     1      -6.579   1.664   1.341  1.00  0.00           O  
HETATM   30  C13 UNL     1      -4.453   2.191   0.301  1.00  0.00           C  
HETATM   31  O13 UNL     1      -4.310   2.447   1.692  1.00  0.00           O  
HETATM   32  O14 UNL     1       2.986  -0.869  -0.298  1.00  0.00           O  
HETATM   33  C14 UNL     1       3.728  -1.979   0.117  1.00  0.00           C  
HETATM   34  C15 UNL     1       3.679  -2.948  -1.059  1.00  0.00           C  
HETATM   35  O15 UNL     1       4.250  -2.400  -2.195  1.00  0.00           O  
HETATM   36  C16 UNL     1       5.157  -1.662   0.429  1.00  0.00           C  
HETATM   37  O16 UNL     1       5.609  -2.660   1.309  1.00  0.00           O  
HETATM   38  C17 UNL     1       5.246  -0.312   1.169  1.00  0.00           C  
HETATM   39  O17 UNL     1       6.560  -0.079   1.551  1.00  0.00           O  
HETATM   40  H1  UNL     1       6.176   3.458  -2.283  1.00  0.00           H  
HETATM   41  H2  UNL     1       7.865   3.000  -1.892  1.00  0.00           H  
HETATM   42  H3  UNL     1       6.910   4.043  -0.732  1.00  0.00           H  
HETATM   43  H4  UNL     1       4.680   2.841  -0.012  1.00  0.00           H  
HETATM   44  H5  UNL     1       3.714   1.176   1.167  1.00  0.00           H  
HETATM   45  H6  UNL     1       4.617  -0.280  -1.400  1.00  0.00           H  
HETATM   46  H7  UNL     1       1.789   3.423  -0.003  1.00  0.00           H  
HETATM   47  H8  UNL     1      -1.196  -1.242   2.089  1.00  0.00           H  
HETATM   48  H9  UNL     1      -2.303   1.836  -1.745  1.00  0.00           H  
HETATM   49  H10 UNL     1      -1.612   2.115  -0.115  1.00  0.00           H  
HETATM   50  H11 UNL     1      -3.308   0.531   0.861  1.00  0.00           H  
HETATM   51  H12 UNL     1      -4.575  -0.095   1.184  1.00  0.00           H  
HETATM   52  H13 UNL     1      -7.600   0.096  -0.759  1.00  0.00           H  
HETATM   53  H14 UNL     1      -9.205  -1.869  -0.884  1.00  0.00           H  
HETATM   54  H15 UNL     1      -6.341  -4.292   0.972  1.00  0.00           H  
HETATM   55  H16 UNL     1      -6.220   1.638  -0.735  1.00  0.00           H  
HETATM   56  H17 UNL     1      -6.863   2.609   1.296  1.00  0.00           H  
HETATM   57  H18 UNL     1      -4.498   3.100  -0.285  1.00  0.00           H  
HETATM   58  H19 UNL     1      -3.627   3.106   1.901  1.00  0.00           H  
HETATM   59  H20 UNL     1       3.243  -2.431   0.975  1.00  0.00           H  
HETATM   60  H21 UNL     1       4.087  -3.948  -0.797  1.00  0.00           H  
HETATM   61  H22 UNL     1       2.596  -3.108  -1.288  1.00  0.00           H  
HETATM   62  H23 UNL     1       5.225  -2.608  -2.245  1.00  0.00           H  
HETATM   63  H24 UNL     1       5.815  -1.609  -0.453  1.00  0.00           H  
HETATM   64  H25 UNL     1       4.983  -3.431   1.340  1.00  0.00           H  
HETATM   65  H26 UNL     1       4.687  -0.566   2.154  1.00  0.00           H  
HETATM   66  H27 UNL     1       6.941  -0.957   1.880  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    3    4
CONECT    4    5   43
CONECT    5    6   38   44
CONECT    6    7   32   45
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   10   46
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   47
CONECT   15   16
CONECT   16   17   48   49
CONECT   17   18   30   50
CONECT   18   19
CONECT   19   20   28   51
CONECT   20   21   26
CONECT   21   22   22   52
CONECT   22   23   53
CONECT   23   24   24   25
CONECT   25   26   54
CONECT   26   27   27
CONECT   28   29   30   55
CONECT   29   56
CONECT   30   31   57
CONECT   31   58
CONECT   32   33
CONECT   33   34   36   59
CONECT   34   35   60   61
CONECT   35   62
CONECT   36   37   38   63
CONECT   37   64
CONECT   38   39   65
CONECT   39   66
END
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SMILES for #<Metabolite:0x0000560be241e008>

CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N1C=CC(=O)NC1=O
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INCHI for #<Metabolite:0x0000560be241e008>

InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10+,11-,12-,13-,14-,15-,16?/m0/s1
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Synonyms
ValueSource
Uridine diphosphate N-acetylgalactosamineHMDB
Uridine-diphosphate-N-acetylgalactosamineHMDB
Uridine-diphosphate-N-acetylglucosamineHMDB
Diphosphate N-acetylgalactosamine, uridineMeSH, HMDB
UDP AcetylgalactosamineMeSH, HMDB
Acetylgalactosamine, UDPMeSH, HMDB
Uridine diphosphate N acetylgalactosamineMeSH, HMDB
N-Acetylgalactosamine, uridine diphosphateMeSH, HMDB
Molecular FormulaC17H27N3O17P2
Average Mass607.3537
Monoisotopic Mass607.081569477
IUPAC Name[({[(2S,3R,4S,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid
Traditional Name{[(2S,3R,4S,5S)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid
CAS Registry Number26575-17-7
SMILES
CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N1C=CC(=O)NC1=O
InChI Identifier
InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10+,11-,12-,13-,14-,15-,16?/m0/s1
InChI KeyLFTYTUAZOPRMMI-IUPDHGCPSA-N