MiMeDB: Showing metabocard for UDP-N-acetyl-Œ±-D-mannosaminuronate (MMDBc0032156)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:04:44 UTC

Update Date

2022-08-31 18:30:57 UTC

Metabolite ID

MMDBc0032156

Metabolite Identification

Common Name

UDP-N-acetyl-Œ±-D-mannosaminuronate

Description

UDP-N-acetyl-alpha-D-mannosaminuronate is an intermediate in several pathways in E.coli. In enterobacterial common antigen biosynthesis, it is a substrate for the enzyme UDP-N-acetyl-D-mannosaminuronic acid transferase which catalyzes the reaction N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol + UDP-N-acetyl-alpha-D-mannosaminuronate -> N-acetyl-Œ≤-D-mannosaminuronyl-(1‚Üí4)-N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,octacis-undecaprenol + UDP + H+. It is also a product for enzyme UDP-N-acetyl-D-mannosamine dehydrogenase which catalyzes reaction UDP-N-acetyl-alpha-D-mannosamine + 2 NAD+ + H2O -> UDP-N-acetyl-alpha-D-mannosaminuronate + 2 NADH + 3 H+ in UDP-N-acetyl-Œ±-D-mannosaminouronate biosynthesis pathway (BioCyc compound: UDP-MANNACA).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533005041518452D          

 40 42  0  0  0  0            999 V2000
    2.9622    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    4.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    3.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    3.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    2.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -0.0928    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9622   -0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    1.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188    2.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    2.3821    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    3.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    1.6676    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6100    1.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    1.1446    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    1.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    1.1446    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6100    0.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   -1.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -2.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   -1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219   -2.8548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -3.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -4.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -4.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -4.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -3.4360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -2.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780   -2.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    1.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  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
 32 38  1  0  0  0  0
  8 40  1  0  0  0  0
M  CHG  3  11  -1  18  -1  22  -1
M  END


  Mrv1533005041518452D          

 40 42  0  0  0  0            999 V2000
    2.9622    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    4.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    3.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    3.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    2.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -0.0928    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9622   -0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    1.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188    2.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    2.3821    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    3.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    1.6676    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6100    1.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    1.1446    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    1.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    1.1446    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6100    0.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   -1.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -2.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   -1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219   -2.8548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -3.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -4.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -4.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -4.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -3.4360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -2.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780   -2.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    1.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  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
 32 38  1  0  0  0  0
  8 40  1  0  0  0  0
M  CHG  3  11  -1  18  -1  22  -1
M  END
> <DATABASE_ID>
MMDBc0032156

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)NC1C(O)C(O)C(OC1OP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3

> <INCHI_KEY>
DZOGQXKQLXAPND-UHFFFAOYSA-K

> <FORMULA>
C17H22N3O18P2

> <MOLECULAR_WEIGHT>
618.315

> <EXACT_MASS>
618.039005616

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
50.40884113718856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-5-acetamido-3,4-dihydroxyoxane-2-carboxylate

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-4.964368734333334

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.953718498983712

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7242014000306005

> <JCHEM_PKA_STRONGEST_BASIC>
-3.717680676376596

> <JCHEM_POLAR_SURFACE_AREA>
325.96999999999997

> <JCHEM_REFRACTIVITY>
126.01819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[({[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]-5-acetamido-3,4-dihydroxyoxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-15         0                                  
HETATM    1  C   UNK     0       5.529   9.067   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.529   7.527   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.863   6.757   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.196   6.757   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.196   5.217   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.529   4.447   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.863   5.217   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.529   2.907   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.196   2.137   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.196   0.597   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.862  -0.173   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       5.529  -0.173   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.862   2.907   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.862   4.447   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.528   5.217   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0       0.195   4.447   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      -0.575   5.780   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.965   3.113   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0      -1.139   3.677   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      -1.139   2.137   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      -2.679   2.137   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.401   2.137   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0      -1.139   0.597   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.472  -0.173   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.472  -1.713   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.227  -2.618   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.238  -2.143   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.702  -4.083   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.797  -5.329   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.242  -4.083   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.718  -2.618   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      -4.148  -5.329   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -3.521  -6.736   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.426  -7.982   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.958  -7.821   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.863  -9.067   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      -6.584  -6.414   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -5.679  -5.168   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.306  -3.761   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.863   2.137   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   40                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13    5   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   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30   25                                                       
CONECT   32   30   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   32                                                  
CONECT   39   38                                                            
CONECT   40    8                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

Synonyms

Value	Source
UDP-N-Acetyl-α-D-mannosaminuronic acid	Generator

Molecular Formula

C₁₇H₂₂N₃O₁₈P₂

Average Mass

618.315

Monoisotopic Mass

618.039005616

IUPAC Name

6-{[({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-5-acetamido-3,4-dihydroxyoxane-2-carboxylate

Traditional Name

6-[({[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]-5-acetamido-3,4-dihydroxyoxane-2-carboxylate

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)C(O)C(OC1OP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O)C([O-])=O

InChI Identifier

InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3

InChI Key

DZOGQXKQLXAPND-UHFFFAOYSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

Pyrimidine nucleotide sugar
Pyrimidine ribonucleoside diphosphate
Pentose-5-phosphate
Pentose phosphate
N-acyl-alpha-hexosamine
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Beta-hydroxy acid
Pyrimidone
Hydropyrimidine
Phosphoric acid ester
Pyran
Hydroxy acid
Organic phosphoric acid derivative
Alkyl phosphate
Oxane
Monosaccharide
Pyrimidine
Tetrahydrofuran
Vinylogous amide
Acetamide
Heteroaromatic compound
Carboxamide group
Lactam
Urea
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (UDP-N-ACETYL-2-AMINO-D-GLUCURONATE )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	28.1 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-5	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.72	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	325.97 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	126.02 m³·mol⁻¹	ChemAxon
Polarizability	50.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000009000-9e19a1bd1aebcf232377	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gb9-0001009000-f889b0a64a9bd8b485bc	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03du-9760001000-119b728f2599bc3df927	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0uxr-7900015000-9c14a583c811f90b8ab2	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ko-9100001000-9b63a8c977b48982afab	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9400000000-5f490bbde2dfe402766e	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for UDP-N-acetyl-Œ±-D-mannosaminuronate (MMDBc0032156)

MOL for #<Metabolite:0x00007fec96964f08>

3D MOL for #<Metabolite:0x00007fec96964f08>

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3D-SDF for #<Metabolite:0x00007fec96964f08>

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3D PDB for #<Metabolite:0x00007fec96964f08>

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Structure for #<Metabolite:0x00007fec96964f08>

3D Structure for #<Metabolite:0x00007fec96964f08>