Showing metabocard for GDP-4-Dehydro-6-L-deoxygalactose (MMDBc0029639)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:35:41 UTC
Update Date2022-08-31 14:15:46 UTC
Metabolite IDMMDBc0029639
Metabolite Identification
Common NameGDP-4-Dehydro-6-L-deoxygalactose
DescriptionGDP-4-dehydro-6-L-deoxygalactose is a member of the chemical class known as Purine Nucleotide Sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group. GDP-6-deoxy-D-talose biosynthetic pathway involve the enzyme GDP-4-keto-6-deoxy-D-mannose-3-dehydratase, which catalyzes the third step in colitose production, which is the removal of the hydroxyl group at C3' of GDP-4-keto-6-deoxymannose. (PMID 16943443 )
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f921af18890>


  Mrv0541 02231219062D          

 38 41  0  0  1  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007f921af18890>

HMDB0001391
     RDKit          3D
GDP-4-Dehydro-6-L-deoxygalactose
 61 64  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for #<Metabolite:0x00007f921af18890>


  Mrv0541 02231219062D          

 38 41  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0029639

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OCC2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@H](O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5?,8+,9+,10+,11-,14+,15?/m0/s1

> <INCHI_KEY>
PNHLMHWWFOPQLK-GTXIGXBOSA-N

> <FORMULA>
C16H23N5O15P2

> <MOLECULAR_WEIGHT>
587.3258

> <EXACT_MASS>
587.066588115

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
49.23640721182073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-3.8358209100502565

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9187618016523595

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3106253219983657

> <JCHEM_PKA_STRONGEST_BASIC>
3.185909451986589

> <JCHEM_POLAR_SURFACE_AREA>
304.04

> <JCHEM_REFRACTIVITY>
116.20089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f921af18890>

HMDB0001391
     RDKit          3D
GDP-4-Dehydro-6-L-deoxygalactose
 61 64  0  0  0  0  0  0  0  0999 V2000
   -7.9082    2.8878    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9837    1.8291    0.7996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9091    1.6666   -0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970    0.4319    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    0.3871   -0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    0.1051    0.2066 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1476   -0.4950    1.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017    1.5290    0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504   -1.0111   -0.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -0.2627   -1.6629 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0001    1.2263   -1.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -0.9829   -3.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -0.5320   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -1.6540   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207   -2.0075    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -0.9664    0.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855   -0.2835   -0.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5393    0.6342    0.6241 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129    1.6274    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487    2.3165    1.9149 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2623    1.7372    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6072    2.0049    1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    2.9709    2.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    1.2539    0.9269 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034    0.2258    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0578   -0.5794   -0.5353 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891   -0.0476   -0.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628    0.6776    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -1.4268   -0.7016 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1139   -1.0406   -1.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668   -2.3503   -1.0386 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8175   -2.0789   -2.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1791   -0.7176   -0.3468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7111   -1.8835    0.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283   -0.5047    0.0352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3406   -0.1616   -1.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6908    0.5484    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3157    0.3383    2.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1253    2.7978   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3757    3.8700    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8558    2.9086    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5670    2.1776    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    0.2678    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524    2.3260    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862   -1.9656   -3.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440   -2.5672   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -1.5123    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724   -2.8943    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.1835   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    1.8768    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5253    1.4789    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9328   -0.8938   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9268   -0.8774   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -1.9804    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727   -1.7549   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.4268   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -1.1525   -2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982   -0.8526   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4446   -2.4984    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0378   -1.4805    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9947    0.5576   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 17 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  4 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37  2  1  0
 31 15  1  0
 28 18  1  0
 28 21  2  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  1
  4 43  1  0
  8 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  6
 19 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 29 54  1  1
 30 55  1  0
 31 56  1  6
 32 57  1  0
 33 58  1  6
 34 59  1  0
 35 60  1  1
 36 61  1  0
M  END
Download

PDB for #<Metabolite:0x00007f921af18890>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      18.626 -23.791   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.252 -22.384   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      18.347 -21.138   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      18.973 -19.731   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      18.068 -18.485   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      16.536 -18.647   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      15.005 -18.807   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      16.697 -20.178   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      16.376 -17.115   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      17.621 -16.210   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      18.526 -17.456   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      16.716 -14.964   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      18.867 -15.304   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      20.274 -15.931   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.520 -15.026   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      21.520 -13.486   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      22.985 -13.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.890 -14.256   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      25.430 -14.256   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      22.985 -15.502   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      23.461 -16.966   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      23.461 -11.545   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      22.555 -10.299   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      23.461  -9.053   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      24.925  -9.529   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.259  -8.759   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      26.259  -7.219   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      27.593  -9.529   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      27.593 -11.069   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      28.926 -11.839   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      26.259 -11.839   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      24.925 -11.069   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.505 -19.571   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      21.131 -18.164   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      21.410 -20.816   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.942 -20.655   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      20.784 -22.223   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      21.689 -23.469   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   15   18   21                                                  
CONECT   21   20                                                            
CONECT   22   17   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   22   25   31                                                  
CONECT   33    4   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37    2   35   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END
Download

3D PDB for #<Metabolite:0x00007f921af18890>

COMPND    HMDB0001391
HETATM    1  C1  UNL     1      -7.908   2.888   0.288  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.984   1.829   0.800  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.909   1.667  -0.065  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.297   0.432   0.092  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.148   0.387  -0.679  1.00  0.00           O  
HETATM    6  P1  UNL     1      -2.755   0.105   0.207  1.00  0.00           P  
HETATM    7  O3  UNL     1      -3.148  -0.495   1.539  1.00  0.00           O  
HETATM    8  O4  UNL     1      -1.902   1.529   0.518  1.00  0.00           O  
HETATM    9  O5  UNL     1      -1.750  -1.011  -0.570  1.00  0.00           O  
HETATM   10  P2  UNL     1      -0.712  -0.263  -1.663  1.00  0.00           P  
HETATM   11  O6  UNL     1      -1.000   1.226  -1.775  1.00  0.00           O  
HETATM   12  O7  UNL     1      -0.927  -0.983  -3.178  1.00  0.00           O  
HETATM   13  O8  UNL     1       0.895  -0.532  -1.207  1.00  0.00           O  
HETATM   14  C4  UNL     1       0.937  -1.654  -0.423  1.00  0.00           C  
HETATM   15  C5  UNL     1       2.321  -2.007   0.054  1.00  0.00           C  
HETATM   16  O9  UNL     1       2.823  -0.966   0.797  1.00  0.00           O  
HETATM   17  C6  UNL     1       3.686  -0.284  -0.056  1.00  0.00           C  
HETATM   18  N1  UNL     1       4.539   0.634   0.624  1.00  0.00           N  
HETATM   19  C7  UNL     1       4.113   1.627   1.422  1.00  0.00           C  
HETATM   20  N2  UNL     1       5.149   2.317   1.915  1.00  0.00           N  
HETATM   21  C8  UNL     1       6.262   1.737   1.409  1.00  0.00           C  
HETATM   22  C9  UNL     1       7.607   2.005   1.557  1.00  0.00           C  
HETATM   23  O10 UNL     1       7.924   2.971   2.300  1.00  0.00           O  
HETATM   24  N3  UNL     1       8.513   1.254   0.927  1.00  0.00           N  
HETATM   25  C10 UNL     1       8.103   0.226   0.140  1.00  0.00           C  
HETATM   26  N4  UNL     1       9.058  -0.579  -0.535  1.00  0.00           N  
HETATM   27  N5  UNL     1       6.789  -0.048  -0.014  1.00  0.00           N  
HETATM   28  C11 UNL     1       5.863   0.678   0.597  1.00  0.00           C  
HETATM   29  C12 UNL     1       4.448  -1.427  -0.702  1.00  0.00           C  
HETATM   30  O11 UNL     1       5.114  -1.041  -1.851  1.00  0.00           O  
HETATM   31  C13 UNL     1       3.267  -2.350  -1.039  1.00  0.00           C  
HETATM   32  O12 UNL     1       2.817  -2.079  -2.307  1.00  0.00           O  
HETATM   33  C14 UNL     1      -6.179  -0.718  -0.347  1.00  0.00           C  
HETATM   34  O13 UNL     1      -5.711  -1.883   0.259  1.00  0.00           O  
HETATM   35  C15 UNL     1      -7.628  -0.505   0.035  1.00  0.00           C  
HETATM   36  O14 UNL     1      -8.341  -0.162  -1.125  1.00  0.00           O  
HETATM   37  C16 UNL     1      -7.691   0.548   1.062  1.00  0.00           C  
HETATM   38  O15 UNL     1      -8.316   0.338   2.088  1.00  0.00           O  
HETATM   39  H1  UNL     1      -8.125   2.798  -0.803  1.00  0.00           H  
HETATM   40  H2  UNL     1      -7.376   3.870   0.407  1.00  0.00           H  
HETATM   41  H3  UNL     1      -8.856   2.909   0.863  1.00  0.00           H  
HETATM   42  H4  UNL     1      -6.567   2.178   1.766  1.00  0.00           H  
HETATM   43  H5  UNL     1      -5.062   0.268   1.172  1.00  0.00           H  
HETATM   44  H6  UNL     1      -2.352   2.326   0.132  1.00  0.00           H  
HETATM   45  H7  UNL     1      -1.086  -1.966  -3.052  1.00  0.00           H  
HETATM   46  H8  UNL     1       0.544  -2.567  -0.956  1.00  0.00           H  
HETATM   47  H9  UNL     1       0.260  -1.512   0.444  1.00  0.00           H  
HETATM   48  H10 UNL     1       2.272  -2.894   0.742  1.00  0.00           H  
HETATM   49  H11 UNL     1       3.088   0.184  -0.866  1.00  0.00           H  
HETATM   50  H12 UNL     1       3.083   1.877   1.665  1.00  0.00           H  
HETATM   51  H13 UNL     1       9.525   1.479   1.057  1.00  0.00           H  
HETATM   52  H14 UNL     1       8.933  -0.894  -1.523  1.00  0.00           H  
HETATM   53  H15 UNL     1       9.927  -0.877  -0.035  1.00  0.00           H  
HETATM   54  H16 UNL     1       5.074  -1.980   0.017  1.00  0.00           H  
HETATM   55  H17 UNL     1       5.773  -1.755  -2.053  1.00  0.00           H  
HETATM   56  H18 UNL     1       3.602  -3.427  -1.023  1.00  0.00           H  
HETATM   57  H19 UNL     1       2.996  -1.153  -2.602  1.00  0.00           H  
HETATM   58  H20 UNL     1      -6.098  -0.853  -1.445  1.00  0.00           H  
HETATM   59  H21 UNL     1      -6.445  -2.498   0.441  1.00  0.00           H  
HETATM   60  H22 UNL     1      -8.038  -1.480   0.393  1.00  0.00           H  
HETATM   61  H23 UNL     1      -8.995   0.558  -0.965  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   37   42
CONECT    3    4
CONECT    4    5   33   43
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   44
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   45
CONECT   13   14
CONECT   14   15   46   47
CONECT   15   16   31   48
CONECT   16   17
CONECT   17   18   29   49
CONECT   18   19   28
CONECT   19   20   20   50
CONECT   20   21
CONECT   21   22   28   28
CONECT   22   23   23   24
CONECT   24   25   51
CONECT   25   26   27   27
CONECT   26   52   53
CONECT   27   28
CONECT   29   30   31   54
CONECT   30   55
CONECT   31   32   56
CONECT   32   57
CONECT   33   34   35   58
CONECT   34   59
CONECT   35   36   37   60
CONECT   36   61
CONECT   37   38   38
END
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SMILES for #<Metabolite:0x00007f921af18890>

C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OCC2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@H](O)C1=O
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INCHI for #<Metabolite:0x00007f921af18890>

InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5?,8+,9+,10+,11-,14+,15?/m0/s1
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Synonyms
ValueSource
GDP-4-dehydro-6-Deoxy-D-taloseHMDB
GDP-4-keto-6-DeoxymannoseHMDB
GDP-4-keto-6-L-DeoxygalactoseHMDB
GDP-4-oxo-6-Deoxy-D-mannoseHMDB
GDP-4-oxo-6-DeoxymannoseHMDB
Molecular FormulaC16H23N5O15P2
Average Mass587.3258
Monoisotopic Mass587.066588115
IUPAC Name[({[(3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy})phosphinic acid
Traditional Name{[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxyphosphinic acid
CAS Registry NumberNot Available
SMILES
C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OCC2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@H](O)C1=O
InChI Identifier
InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5?,8+,9+,10+,11-,14+,15?/m0/s1
InChI KeyPNHLMHWWFOPQLK-GTXIGXBOSA-N