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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:58:43 UTC
Update Date2022-08-31 17:40:45 UTC
Metabolite IDMMDBc0030215
Metabolite Identification
Common NamedTDP-4-Acetamido-4,6-dideoxy-D-galactose
DescriptiondTDP-4-acetamido-4,6-dideoxy-D-galactose reacts with undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate to produce undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate and dTDP. The reaction is catalyzed by certain members of the fucosyltransferase family of enzymes.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f92124cb7a0>


  Mrv0541 02241203512D          

 38 40  0  0  1  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007f92124cb7a0>

HMDB0012222
     RDKit          3D
dTDP-4-acetamido-4,6-dideoxy-D-galactose
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M  END
Download

3D SDF for #<Metabolite:0x00007f92124cb7a0>


  Mrv0541 02241203512D          

 38 40  0  0  1  0            999 V2000
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 23 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  2  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 28 29  1  0  0  0  0
 35 25  1  0  0  0  0
 36 31  2  0  0  0  0
 37 34  2  0  0  0  0
 38 32  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030215

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
YHXQWYBLXUELDA-ANBZSJOMSA-N

> <FORMULA>
C18H29N3O15P2

> <MOLECULAR_WEIGHT>
589.3815

> <EXACT_MASS>
589.107390297

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
51.10045590664829

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-2.9415447533333325

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1564689574070486

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7358461641173415

> <JCHEM_PKA_STRONGEST_BASIC>
-0.382106318723065

> <JCHEM_POLAR_SURFACE_AREA>
259.95

> <JCHEM_REFRACTIVITY>
118.85979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.00e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f92124cb7a0>

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

PDB for #<Metabolite:0x00007f92124cb7a0>

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

3D PDB for #<Metabolite:0x00007f92124cb7a0>

COMPND    HMDB0012222
HETATM    1  C1  UNL     1      -9.595  -0.645   1.486  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.814  -0.740   0.230  1.00  0.00           C  
HETATM    3  O1  UNL     1      -9.394  -0.988  -0.855  1.00  0.00           O  
HETATM    4  N1  UNL     1      -7.414  -0.548   0.277  1.00  0.00           N  
HETATM    5  C3  UNL     1      -6.603  -0.633  -0.937  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.668  -1.836  -0.830  1.00  0.00           C  
HETATM    7  O2  UNL     1      -6.315  -2.950  -0.348  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.524  -1.396   0.068  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.715  -2.488   0.412  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.743  -0.358  -0.708  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.978   0.406   0.157  1.00  0.00           O  
HETATM   12  P1  UNL     1      -1.323   0.167  -0.072  1.00  0.00           P  
HETATM   13  O5  UNL     1      -1.059  -1.080  -0.879  1.00  0.00           O  
HETATM   14  O6  UNL     1      -0.637  -0.036   1.483  1.00  0.00           O  
HETATM   15  O7  UNL     1      -0.569   1.505  -0.762  1.00  0.00           O  
HETATM   16  P2  UNL     1       0.675   0.991  -1.769  1.00  0.00           P  
HETATM   17  O8  UNL     1       0.323   1.305  -3.225  1.00  0.00           O  
HETATM   18  O9  UNL     1       0.931  -0.691  -1.649  1.00  0.00           O  
HETATM   19  O10 UNL     1       2.138   1.740  -1.448  1.00  0.00           O  
HETATM   20  C7  UNL     1       2.485   1.656  -0.107  1.00  0.00           C  
HETATM   21  C8  UNL     1       3.812   2.339   0.163  1.00  0.00           C  
HETATM   22  O11 UNL     1       4.840   1.757  -0.575  1.00  0.00           O  
HETATM   23  C9  UNL     1       5.151   0.561   0.058  1.00  0.00           C  
HETATM   24  N2  UNL     1       6.536   0.191  -0.135  1.00  0.00           N  
HETATM   25  C10 UNL     1       7.001  -0.960   0.335  1.00  0.00           C  
HETATM   26  C11 UNL     1       8.329  -1.318   0.151  1.00  0.00           C  
HETATM   27  C12 UNL     1       8.839  -2.616   0.685  1.00  0.00           C  
HETATM   28  C13 UNL     1       9.168  -0.477  -0.521  1.00  0.00           C  
HETATM   29  O12 UNL     1      10.372  -0.803  -0.687  1.00  0.00           O  
HETATM   30  N3  UNL     1       8.678   0.681  -0.987  1.00  0.00           N  
HETATM   31  C14 UNL     1       7.380   1.005  -0.794  1.00  0.00           C  
HETATM   32  O13 UNL     1       6.939   2.094  -1.238  1.00  0.00           O  
HETATM   33  C15 UNL     1       4.913   0.765   1.524  1.00  0.00           C  
HETATM   34  C16 UNL     1       4.276   2.135   1.572  1.00  0.00           C  
HETATM   35  O14 UNL     1       3.248   2.215   2.501  1.00  0.00           O  
HETATM   36  O15 UNL     1      -4.503   0.391  -1.553  1.00  0.00           O  
HETATM   37  C17 UNL     1      -5.796   0.615  -1.170  1.00  0.00           C  
HETATM   38  C18 UNL     1      -5.903   1.591  -0.005  1.00  0.00           C  
HETATM   39  H1  UNL     1     -10.447  -1.352   1.492  1.00  0.00           H  
HETATM   40  H2  UNL     1      -9.967   0.413   1.559  1.00  0.00           H  
HETATM   41  H3  UNL     1      -8.942  -0.918   2.320  1.00  0.00           H  
HETATM   42  H4  UNL     1      -6.966  -0.346   1.190  1.00  0.00           H  
HETATM   43  H5  UNL     1      -7.286  -0.859  -1.793  1.00  0.00           H  
HETATM   44  H6  UNL     1      -5.230  -1.977  -1.839  1.00  0.00           H  
HETATM   45  H7  UNL     1      -6.324  -3.718  -1.002  1.00  0.00           H  
HETATM   46  H8  UNL     1      -4.859  -0.942   0.999  1.00  0.00           H  
HETATM   47  H9  UNL     1      -4.239  -3.297   0.188  1.00  0.00           H  
HETATM   48  H10 UNL     1      -3.016  -0.945  -1.344  1.00  0.00           H  
HETATM   49  H11 UNL     1      -0.769   0.850   1.933  1.00  0.00           H  
HETATM   50  H12 UNL     1       1.405  -0.822  -0.785  1.00  0.00           H  
HETATM   51  H13 UNL     1       1.718   2.179   0.483  1.00  0.00           H  
HETATM   52  H14 UNL     1       2.523   0.615   0.224  1.00  0.00           H  
HETATM   53  H15 UNL     1       3.774   3.406  -0.098  1.00  0.00           H  
HETATM   54  H16 UNL     1       4.513  -0.278  -0.324  1.00  0.00           H  
HETATM   55  H17 UNL     1       6.364  -1.634   0.863  1.00  0.00           H  
HETATM   56  H18 UNL     1       9.596  -3.031  -0.010  1.00  0.00           H  
HETATM   57  H19 UNL     1       9.221  -2.456   1.707  1.00  0.00           H  
HETATM   58  H20 UNL     1       7.982  -3.319   0.694  1.00  0.00           H  
HETATM   59  H21 UNL     1       9.295   1.342  -1.503  1.00  0.00           H  
HETATM   60  H22 UNL     1       5.827   0.747   2.129  1.00  0.00           H  
HETATM   61  H23 UNL     1       4.209  -0.015   1.900  1.00  0.00           H  
HETATM   62  H24 UNL     1       5.038   2.879   1.844  1.00  0.00           H  
HETATM   63  H25 UNL     1       3.221   3.144   2.858  1.00  0.00           H  
HETATM   64  H26 UNL     1      -6.295   1.150  -2.034  1.00  0.00           H  
HETATM   65  H27 UNL     1      -6.901   1.558   0.462  1.00  0.00           H  
HETATM   66  H28 UNL     1      -5.148   1.429   0.763  1.00  0.00           H  
HETATM   67  H29 UNL     1      -5.782   2.651  -0.368  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3    4
CONECT    4    5   42
CONECT    5    6   37   43
CONECT    6    7    8   44
CONECT    7   45
CONECT    8    9   10   46
CONECT    9   47
CONECT   10   11   36   48
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   49
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   50
CONECT   19   20
CONECT   20   21   51   52
CONECT   21   22   34   53
CONECT   22   23
CONECT   23   24   33   54
CONECT   24   25   31
CONECT   25   26   26   55
CONECT   26   27   28
CONECT   27   56   57   58
CONECT   28   29   29   30
CONECT   30   31   59
CONECT   31   32   32
CONECT   33   34   60   61
CONECT   34   35   62
CONECT   35   63
CONECT   36   37
CONECT   37   38   64
CONECT   38   65   66   67
END
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SMILES for #<Metabolite:0x00007f92124cb7a0>

C[C@H]1OC(OP(O)(=O)OP(O)(=O)OCC2OC(CC2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@@H](O)C1NC(C)=O
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INCHI for #<Metabolite:0x00007f92124cb7a0>

InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10?,11?,12?,13?,14+,15-,17?/m1/s1
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Synonyms
ValueSource
TDP-4-acetamido-4,6-Dideoxy-D-galactoseHMDB
TDP-Fuc-4-nacHMDB
Molecular FormulaC18H29N3O15P2
Average Mass589.3815
Monoisotopic Mass589.107390297
IUPAC Name{[(3R,4S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy}({[hydroxy({[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphinic acid
Traditional Name[(3R,4S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy({hydroxy[3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphoryl}oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
C[C@H]1OC(OP(O)(=O)OP(O)(=O)OCC2OC(CC2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@@H](O)C1NC(C)=O
InChI Identifier
InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10?,11?,12?,13?,14+,15-,17?/m1/s1
InChI KeyYHXQWYBLXUELDA-ANBZSJOMSA-N