Showing metabocard for GDP-alpha-D-mannuronate (MMDBc0056007)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:13:04 UTC
Update Date2022-08-12 20:09:31 UTC
Metabolite IDMMDBc0056007
Metabolite Identification
Common NameGDP-alpha-D-mannuronate
DescriptionGDP-alpha-D-mannuronate, also known as GDP-a-D-mannuronate(3-) or GDP-alpha-D-mannuronic acid, belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group. Based on a literature review very few articles have been published on GDP-alpha-D-mannuronate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f5abc299aa0>


  Mrv1652306172222132D          

 49 52  0  0  1  0            999 V2000
   -1.8505   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5350   -4.3123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4487   -5.1328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8675   -3.8274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6951   -5.4684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6088   -6.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1138   -4.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2886   -3.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1162   -5.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9538   -3.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.8551   -6.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2763   -6.7738    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7565   -3.1968    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7867   -4.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -3.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283   -4.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0276   -4.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -3.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -4.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -3.8642    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -4.0136    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   -4.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -3.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2024   -4.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3625   -5.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -2.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001   -3.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -4.6479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -1.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602   -4.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  1  0  0  0
 15  9  1  0  0  0  0
 17 16  2  0  0  0  0
 18  2  2  0  0  0  0
 18  4  1  0  0  0  0
 19 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20 12  2  0  0  0  0
 20 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21 11  1  0  0  0  0
 13 21  1  1  0  0  0
  5 22  1  6  0  0  0
  6 23  1  6  0  0  0
  7 24  1  1  0  0  0
  8 25  1  6  0  0  0
  9 26  1  6  0  0  0
 27 12  1  0  0  0  0
 28 14  2  0  0  0  0
 29 14  1  0  0  0  0
 34  1  1  0  0  0  0
 35  3  1  0  0  0  0
 35 13  1  0  0  0  0
 36 10  1  0  0  0  0
 36 15  1  0  0  0  0
 15 37  1  1  0  0  0
 39 30  1  0  0  0  0
 39 31  2  0  0  0  0
 39 34  1  0  0  0  0
 39 38  1  0  0  0  0
 40 32  1  0  0  0  0
 40 33  2  0  0  0  0
 40 37  1  0  0  0  0
 40 38  1  0  0  0  0
  3 41  1  6  0  0  0
  5 42  1  1  0  0  0
  6 43  1  1  0  0  0
  7 44  1  6  0  0  0
  8 45  1  1  0  0  0
  9 46  1  1  0  0  0
 10 47  1  1  0  0  0
 13 48  1  6  0  0  0
 15 49  1  6  0  0  0
M  CHG  3  27  -1  29  -1  30  -1
M  END
Download

3D MOL for #<Metabolite:0x00007f5abc299aa0>

Download
3D SDF for #<Metabolite:0x00007f5abc299aa0>

  Mrv1652306172222132D          

 49 52  0  0  1  0            999 V2000
   -1.8505   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5350   -4.3123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4487   -5.1328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8675   -3.8274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6951   -5.4684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6088   -6.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1138   -4.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2886   -3.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1162   -5.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9538   -3.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.8551   -6.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2763   -6.7738    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7565   -3.1968    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7867   -4.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -3.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283   -4.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0276   -4.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -3.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -4.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -3.8642    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -4.0136    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   -4.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -3.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2024   -4.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3625   -5.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -2.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001   -3.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -4.6479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -1.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602   -4.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  1  0  0  0
 15  9  1  0  0  0  0
 17 16  2  0  0  0  0
 18  2  2  0  0  0  0
 18  4  1  0  0  0  0
 19 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20 12  2  0  0  0  0
 20 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21 11  1  0  0  0  0
 13 21  1  1  0  0  0
  5 22  1  6  0  0  0
  6 23  1  6  0  0  0
  7 24  1  1  0  0  0
  8 25  1  6  0  0  0
  9 26  1  6  0  0  0
 27 12  1  0  0  0  0
 28 14  2  0  0  0  0
 29 14  1  0  0  0  0
 34  1  1  0  0  0  0
 35  3  1  0  0  0  0
 35 13  1  0  0  0  0
 36 10  1  0  0  0  0
 36 15  1  0  0  0  0
 15 37  1  1  0  0  0
 39 30  1  0  0  0  0
 39 31  2  0  0  0  0
 39 34  1  0  0  0  0
 39 38  1  0  0  0  0
 40 32  1  0  0  0  0
 40 33  2  0  0  0  0
 40 37  1  0  0  0  0
 40 38  1  0  0  0  0
  3 41  1  6  0  0  0
  5 42  1  1  0  0  0
  6 43  1  1  0  0  0
  7 44  1  6  0  0  0
  8 45  1  1  0  0  0
  9 46  1  1  0  0  0
 10 47  1  1  0  0  0
 13 48  1  6  0  0  0
 15 49  1  6  0  0  0
M  CHG  3  27  -1  29  -1  30  -1
M  END
> <DATABASE_ID>
MMDBc0056007

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(COP([O-])(=O)OP(O)(=O)O[C@@]2([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3[O-])[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/p-3/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1

> <INCHI_KEY>
DNBSDUDYNPJVCN-ZXTXFPBHSA-K

> <FORMULA>
C16H20N5O17P2

> <MOLECULAR_WEIGHT>
616.303

> <EXACT_MASS>
616.03458894

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.39876241175472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S,6R)-6-{[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-imino-6-oxido-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methyl phosphono}oxy)(hydroxy)phosphoryl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

> <JCHEM_LOGP>
-4.270961333999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.912059453502389

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.716381689026579

> <JCHEM_PKA_STRONGEST_BASIC>
-3.848158109180612

> <JCHEM_POLAR_SURFACE_AREA>
353.98000000000013

> <JCHEM_REFRACTIVITY>
149.22549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5S,6R)-6-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-imino-6-oxido-3H-purin-9-yl)oxolan-2-yl]methyl phosphono}oxy(hydroxy)phosphoryl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f5abc299aa0>
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PDB for #<Metabolite:0x00007f5abc299aa0>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -3.454  -6.934   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.208  -6.029   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.744  -6.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.065  -8.050   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.904  -9.581   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.161  -5.259   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.819  -7.144   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.497 -10.208   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.336 -11.739   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.413  -7.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.198  -2.843   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -0.268  -7.970   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -15.472  -7.423   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -15.150 -10.486   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.701  -5.259   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -12.980  -5.613   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O-1
HETATM   28  O   UNK     0     -10.930 -12.366   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -13.582 -12.644   0.000  0.00  0.00           O-1
HETATM   30  O   UNK     0      -7.012  -5.967   0.000  0.00  0.00           O-1
HETATM   31  O   UNK     0      -5.202  -8.459   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.133  -6.085   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.386  -8.899   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.861  -6.308   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.208  -4.489   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -11.252  -9.302   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -10.167  -6.866   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -7.353  -8.118   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0      -6.107  -7.213   0.000  0.00  0.00           P+0
HETATM   40  P   UNK     0      -8.760  -7.492   0.000  0.00  0.00           P+0
HETATM   41  H   UNK     0      -1.967  -7.550   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.777  -6.746   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0     -15.311  -8.955   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0     -13.743 -11.113   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.861  -3.887   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0     -11.573  -6.239   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0     -12.658  -8.676   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.833  -2.924   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0     -10.006  -8.397   0.000  0.00  0.00           H+0
CONECT    1    3   34                                                       
CONECT    2   18   21                                                       
CONECT    3    1    5   35   41                                             
CONECT    4   11   12   18                                                  
CONECT    5    3    8   22   42                                             
CONECT    6    7    9   23   43                                             
CONECT    7    6   10   24   44                                             
CONECT    8    5   13   25   45                                             
CONECT    9    6   15   26   46                                             
CONECT   10    7   14   36   47                                             
CONECT   11    4   19   21                                                  
CONECT   12    4   20   27                                                  
CONECT   13    8   21   35   48                                             
CONECT   14   10   28   29                                                  
CONECT   15    9   36   37   49                                             
CONECT   16   17   19   20                                                  
CONECT   17   16                                                            
CONECT   18    2    4                                                       
CONECT   19   11   16                                                       
CONECT   20   12   16                                                       
CONECT   21    2   11   13                                                  
CONECT   22    5                                                            
CONECT   23    6                                                            
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26    9                                                            
CONECT   27   12                                                            
CONECT   28   14                                                            
CONECT   29   14                                                            
CONECT   30   39                                                            
CONECT   31   39                                                            
CONECT   32   40                                                            
CONECT   33   40                                                            
CONECT   34    1   39                                                       
CONECT   35    3   13                                                       
CONECT   36   10   15                                                       
CONECT   37   15   40                                                       
CONECT   38   39   40                                                       
CONECT   39   30   31   34   38                                             
CONECT   40   32   33   37   38                                             
CONECT   41    3                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   13                                                            
CONECT   49   15                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

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3D PDB for #<Metabolite:0x00007f5abc299aa0>
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SMILES for #<Metabolite:0x00007f5abc299aa0>
[H][C@]1(COP([O-])(=O)OP(O)(=O)O[C@@]2([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3[O-])[C@]([H])(O)[C@]1([H])O
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INCHI for #<Metabolite:0x00007f5abc299aa0>
InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/p-3/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1
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Synonyms
ValueSource
GDP-alpha-D-Mannuronate(3-)ChEBI
GDP-a-D-Mannuronate(3-)Generator
GDP-a-D-Mannuronic acid(3-)Generator
GDP-alpha-D-Mannuronic acid(3-)Generator
GDP-Α-D-mannuronate(3-)Generator
GDP-Α-D-mannuronic acid(3-)Generator
GDP-a-D-MannuronateGenerator
GDP-a-D-Mannuronic acidGenerator
GDP-alpha-D-Mannuronic acidGenerator
GDP-Α-D-mannuronateGenerator
GDP-Α-D-mannuronic acidGenerator
Molecular FormulaC16H20N5O17P2
Average Mass616.303
Monoisotopic Mass616.03458894
IUPAC Name(2S,3S,4S,5S,6R)-6-{[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-imino-6-oxido-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methyl phosphono}oxy)(hydroxy)phosphoryl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
Traditional Name(2S,3S,4S,5S,6R)-6-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-imino-6-oxido-3H-purin-9-yl)oxolan-2-yl]methyl phosphono}oxy(hydroxy)phosphoryl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
CAS Registry NumberNot Available
SMILES
[H][C@]1(COP([O-])(=O)OP(O)(=O)O[C@@]2([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3[O-])[C@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/p-3/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1
InChI KeyDNBSDUDYNPJVCN-ZXTXFPBHSA-K