MiMeDB: Showing metabocard for N-Acetylglucosamine 6-phosphate (MMDBc0032008)

Plant

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:58:27 UTC

Update Date

2022-08-31 18:27:29 UTC

Metabolite ID

MMDBc0032008

Metabolite Identification

Common Name

N-Acetylglucosamine 6-phosphate

Description

NULL

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0002817
     RDKit          3D
N-Acetylglucosamine 6-phosphate
 35 35  0  0  0  0  0  0  0  0999 V2000
   -5.2699    0.2557    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    0.5284    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    1.7167    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -0.5042    0.3097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632   -0.3365    0.2025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7151   -0.9500    1.3605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5169   -2.3070    1.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624   -0.3595    1.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -0.8894    0.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6324   -0.2847    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    1.1054    0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    1.7851    0.1256 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0342    0.8338    0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    2.0757   -1.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    3.2394    0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -0.5499   -1.0617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1900   -1.3291   -2.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915   -0.9145   -1.0582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4632   -0.4230   -2.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099   -0.3695    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643   -0.3599   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8773    1.1542    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -1.4998    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    0.7541    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -0.7801    2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -2.7964    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -1.9807    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -0.7364   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190   -0.5137    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240    1.7958   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    3.3259    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    0.5057   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -2.2098   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -2.0355   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864    0.4238   -2.4475 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  6
  6 25  1  1
  7 26  1  0
  9 27  1  1
 10 28  1  0
 10 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  6
 17 33  1  0
 18 34  1  1
 19 35  1  0
M  END

Untitled Document-8
  Mrv0541 02231219352D          

 19 19  0  0  0  0            999 V2000
   -0.3572    0.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -0.7697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717   -0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717    0.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572    0.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8803    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    1.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  2  9  1  6  0  0  0
  4 10  1  6  0  0  0
  5 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 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
M  END
> <DATABASE_ID>
MMDBc0032008

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1

> <INCHI_KEY>
BRGMHAYQAZFZDJ-PVFLNQBWSA-N

> <FORMULA>
C8H16NO9P

> <MOLECULAR_WEIGHT>
301.1877

> <EXACT_MASS>
301.056267627

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.689768584275207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-3.3441404429999997

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248988545780628

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2274470828963118

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7858520307052878

> <JCHEM_POLAR_SURFACE_AREA>
165.78

> <JCHEM_REFRACTIVITY>
57.8976

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002817
     RDKit          3D
N-Acetylglucosamine 6-phosphate
 35 35  0  0  0  0  0  0  0  0999 V2000
   -5.2699    0.2557    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    0.5284    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    1.7167    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -0.5042    0.3097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632   -0.3365    0.2025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7151   -0.9500    1.3605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5169   -2.3070    1.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624   -0.3595    1.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -0.8894    0.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6324   -0.2847    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    1.1054    0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    1.7851    0.1256 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0342    0.8338    0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    2.0757   -1.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    3.2394    0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -0.5499   -1.0617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1900   -1.3291   -2.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915   -0.9145   -1.0582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4632   -0.4230   -2.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099   -0.3695    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643   -0.3599   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8773    1.1542    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -1.4998    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    0.7541    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -0.7801    2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -2.7964    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -1.9807    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -0.7364   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190   -0.5137    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240    1.7958   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    3.3259    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    0.5057   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -2.2098   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -2.0355   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864    0.4238   -2.4475 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  6
  6 25  1  1
  7 26  1  0
  9 27  1  1
 10 28  1  0
 10 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  6
 17 33  1  0
 18 34  1  1
 19 35  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-8                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.667   0.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.667  -0.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.667  -1.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001  -0.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001   0.873   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.667   1.643   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.001   1.643   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.667  -2.977   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.001  -1.437   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       3.334  -1.437   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       3.334   1.643   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.668  -0.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.002  -1.437   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.668   0.873   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.334   0.873   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      -4.668   1.643   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      -3.898   2.977   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.002   2.413   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.438   0.309   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    1                                                       
CONECT    7    1   15                                                       
CONECT    8    3                                                            
CONECT    9    2                                                            
CONECT   10    4   12                                                       
CONECT   11    5                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    7   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0002817
HETATM    1  C1  UNL     1      -5.270   0.256   0.494  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.823   0.528   0.386  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.432   1.717   0.362  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.890  -0.504   0.310  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.463  -0.336   0.203  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.715  -0.950   1.360  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.517  -2.307   1.108  1.00  0.00           O  
HETATM    8  O3  UNL     1       0.562  -0.359   1.341  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.244  -0.889   0.255  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.632  -0.285   0.248  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.579   1.105   0.134  1.00  0.00           O  
HETATM   12  P1  UNL     1       4.106   1.785   0.126  1.00  0.00           P  
HETATM   13  O5  UNL     1       5.034   0.834   0.869  1.00  0.00           O  
HETATM   14  O6  UNL     1       4.682   2.076  -1.443  1.00  0.00           O  
HETATM   15  O7  UNL     1       4.096   3.239   0.950  1.00  0.00           O  
HETATM   16  C7  UNL     1       0.596  -0.550  -1.062  1.00  0.00           C  
HETATM   17  O8  UNL     1       1.190  -1.329  -2.053  1.00  0.00           O  
HETATM   18  C8  UNL     1      -0.892  -0.914  -1.058  1.00  0.00           C  
HETATM   19  O9  UNL     1      -1.463  -0.423  -2.212  1.00  0.00           O  
HETATM   20  H1  UNL     1      -5.410  -0.369   1.422  1.00  0.00           H  
HETATM   21  H2  UNL     1      -5.664  -0.360  -0.340  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.877   1.154   0.637  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.230  -1.500   0.330  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.264   0.754   0.193  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.220  -0.780   2.329  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.373  -2.796   1.001  1.00  0.00           H  
HETATM   27  H8  UNL     1       1.290  -1.981   0.358  1.00  0.00           H  
HETATM   28  H9  UNL     1       3.266  -0.736  -0.539  1.00  0.00           H  
HETATM   29  H10 UNL     1       3.119  -0.514   1.215  1.00  0.00           H  
HETATM   30  H11 UNL     1       5.624   1.796  -1.556  1.00  0.00           H  
HETATM   31  H12 UNL     1       4.916   3.326   1.514  1.00  0.00           H  
HETATM   32  H13 UNL     1       0.721   0.506  -1.356  1.00  0.00           H  
HETATM   33  H14 UNL     1       0.744  -2.210  -2.026  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.913  -2.036  -1.052  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.986   0.424  -2.448  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    4
CONECT    4    5   23
CONECT    5    6   18   24
CONECT    6    7    8   25
CONECT    7   26
CONECT    8    9
CONECT    9   10   16   27
CONECT   10   11   28   29
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   30
CONECT   15   31
CONECT   16   17   18   32
CONECT   17   33
CONECT   18   19   34
CONECT   19   35
END

HMDB0002817
     RDKit          3D
N-Acetylglucosamine 6-phosphate
 35 35  0  0  0  0  0  0  0  0999 V2000
   -5.2699    0.2557    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    0.5284    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    1.7167    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -0.5042    0.3097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632   -0.3365    0.2025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7151   -0.9500    1.3605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5169   -2.3070    1.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624   -0.3595    1.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -0.8894    0.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6324   -0.2847    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    1.1054    0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    1.7851    0.1256 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0342    0.8338    0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    2.0757   -1.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    3.2394    0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -0.5499   -1.0617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1900   -1.3291   -2.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915   -0.9145   -1.0582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4632   -0.4230   -2.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099   -0.3695    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643   -0.3599   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8773    1.1542    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -1.4998    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    0.7541    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -0.7801    2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -2.7964    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -1.9807    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -0.7364   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190   -0.5137    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240    1.7958   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    3.3259    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    0.5057   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -2.2098   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -2.0355   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864    0.4238   -2.4475 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  6
  6 25  1  1
  7 26  1  0
  9 27  1  1
 10 28  1  0
 10 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  6
 17 33  1  0
 18 34  1  1
 19 35  1  0
M  END

Synonyms

Value	Source
N-Acetylglucosamine 6-phosphoric acid	Generator
GlcNAc6p	MeSH
2-Acetamido-2-deoxy-D-glucose 6-phosphate	HMDB
GlcNAc-6-P	HMDB
N-Acetyl-D-glucosamine 6-phosphate	HMDB
N-Acetylglucosamine 6-phosphate	HMDB

Molecular Formula

C₈H₁₆NO₉P

Average Mass

301.1877

Monoisotopic Mass

301.056267627

IUPAC Name

{[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1

InChI Key

BRGMHAYQAZFZDJ-PVFLNQBWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Acylaminosugar
Hexose phosphate
N-acyl-alpha-hexosamine
Monosaccharide phosphate
Monoalkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Alkyl phosphate
Oxane
Phosphoric acid ester
Acetamide
1,2-diol
Carboxamide group
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

amino sugar (CHEBI:49359 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	17.6 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.23	ChemAxon
pKa (Strongest Basic)	-0.79	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	165.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.9 m³·mol⁻¹	ChemAxon
Polarizability	25.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Placenta

Tissue Locations

Placenta

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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	Unknown

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0002817

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023067

KNApSAcK ID

Not Available

Chemspider ID

388358

KEGG Compound ID

Not Available

BioCyc ID

N-ACETYL-D-GLUCOSAMINE-6-P

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

3429

PubChem Compound

439219

PDB ID

16G

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for N-Acetylglucosamine 6-phosphate (MMDBc0032008)

MOL for #<Metabolite:0x00007f124121c5f0>

3D MOL for #<Metabolite:0x00007f124121c5f0>

3D SDF for #<Metabolite:0x00007f124121c5f0>

3D-SDF for #<Metabolite:0x00007f124121c5f0>

PDB for #<Metabolite:0x00007f124121c5f0>

3D PDB for #<Metabolite:0x00007f124121c5f0>

SMILES for #<Metabolite:0x00007f124121c5f0>

INCHI for #<Metabolite:0x00007f124121c5f0>

Structure for #<Metabolite:0x00007f124121c5f0>

3D Structure for #<Metabolite:0x00007f124121c5f0>