MiMeDB: Showing metabocard for Glucosamine-1P (MMDBc0029558)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:32:15 UTC

Update Date

2022-08-31 13:43:36 UTC

Metabolite ID

MMDBc0029558

Metabolite Identification

Common Name

Glucosamine-1P

Description

Glucosamine-1p is a member of the chemical class known as Hexoses. These are monosaccharides in which the sugar unit is a hexose. Glucosamine-1P is a substrate of enzyme UDP-N-acetylglucosamine diphosphorylase [EC 2.7.7.23] (KEGG).

Structure

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

HMDB0001109
     RDKit          3D
Glucosamine-1P
 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2288   -1.7726   -1.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529   -1.2650   -0.2853 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7194    0.0496    0.3027 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7390   -0.2829    1.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    0.4538    0.8776 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6099    1.2749    2.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.7008    0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    1.5050   -0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636    0.6882    1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    0.9324    0.2544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3635    1.8328    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046    3.0358    1.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065   -0.4153   -0.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2897   -0.3507   -0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -1.0324   -1.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5050   -2.1850   -1.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254   -2.4274   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -2.3476   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -1.9506    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    0.7428   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -1.1891   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    2.1431   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    1.4242   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    2.0755    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    1.4099    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    3.5935    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155   -1.0369    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696   -0.9066    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -0.2842   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487   -3.0144   -1.1724 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  2  0
  5  7  1  0
  5  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  2  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  6
  7 21  1  0
  8 22  1  0
 10 23  1  6
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  1
 14 28  1  0
 15 29  1  6
 16 30  1  0
M  END

Untitled Document-5
  Mrv0541 02231218552D          

 16 16  0  0  0  0            999 V2000
    0.0000    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.3020    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
  5  7  1  6  0  0  0
  1  8  1  6  0  0  0
  2  9  1  1  0  0  0
  4 10  1  1  0  0  0
  3 11  1  6  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029558

> <DATABASE_NAME>
MIME

> <SMILES>
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1

> <INCHI_KEY>
YMJBYRVFGYXULK-UKFBFLRUSA-N

> <FORMULA>
C6H14NO8P

> <MOLECULAR_WEIGHT>
259.151

> <EXACT_MASS>
259.045702941

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.42593390946692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.59

> <JCHEM_LOGP>
-4.175617677240273

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.242011904159365

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.178810463362137

> <JCHEM_PKA_STRONGEST_BASIC>
8.692592555712746

> <JCHEM_POLAR_SURFACE_AREA>
162.7

> <JCHEM_REFRACTIVITY>
48.4538

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucosamine-1P

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001109
     RDKit          3D
Glucosamine-1P
 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2288   -1.7726   -1.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529   -1.2650   -0.2853 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7194    0.0496    0.3027 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7390   -0.2829    1.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    0.4538    0.8776 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6099    1.2749    2.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.7008    0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    1.5050   -0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636    0.6882    1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    0.9324    0.2544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3635    1.8328    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046    3.0358    1.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065   -0.4153   -0.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2897   -0.3507   -0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -1.0324   -1.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5050   -2.1850   -1.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254   -2.4274   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -2.3476   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -1.9506    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    0.7428   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -1.1891   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    2.1431   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    1.4242   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    2.0755    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    1.4099    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    3.5935    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155   -1.0369    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696   -0.9066    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -0.2842   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487   -3.0144   -1.1724 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  2  0
  5  7  1  0
  5  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  2  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  6
  7 21  1  0
  8 22  1  0
 10 23  1  6
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  1
 14 28  1  0
 15 29  1  6
 16 30  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-5                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   1.540   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -1.334  -1.540   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       4.001  -1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001   3.080   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -2.667   0.770   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -3.437   2.104   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.001   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.897  -0.564   0.000  0.00  0.00           O+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5   12                                                       
CONECT    8    1   13                                                       
CONECT    9    2                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    7                                                            
CONECT   13    8   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0001109
HETATM    1  N1  UNL     1       1.229  -1.773  -1.219  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.253  -1.265  -0.285  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.719   0.050   0.303  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.739  -0.283   1.225  1.00  0.00           O  
HETATM    5  P1  UNL     1       3.186   0.454   0.878  1.00  0.00           P  
HETATM    6  O2  UNL     1       3.610   1.275   2.090  1.00  0.00           O  
HETATM    7  O3  UNL     1       4.416  -0.701   0.645  1.00  0.00           O  
HETATM    8  O4  UNL     1       3.102   1.505  -0.436  1.00  0.00           O  
HETATM    9  O5  UNL     1      -0.264   0.688   1.013  1.00  0.00           O  
HETATM   10  C3  UNL     1      -1.405   0.932   0.254  1.00  0.00           C  
HETATM   11  C4  UNL     1      -2.363   1.833   0.975  1.00  0.00           C  
HETATM   12  O6  UNL     1      -1.705   3.036   1.222  1.00  0.00           O  
HETATM   13  C5  UNL     1      -2.006  -0.415  -0.082  1.00  0.00           C  
HETATM   14  O7  UNL     1      -3.290  -0.351  -0.540  1.00  0.00           O  
HETATM   15  C6  UNL     1      -1.036  -1.032  -1.080  1.00  0.00           C  
HETATM   16  O8  UNL     1      -1.505  -2.185  -1.635  1.00  0.00           O  
HETATM   17  H1  UNL     1       0.725  -2.427  -1.869  1.00  0.00           H  
HETATM   18  H2  UNL     1       1.931  -2.348  -0.707  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.060  -1.951   0.565  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.104   0.743  -0.471  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.218  -1.189  -0.192  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.859   2.143  -0.411  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.081   1.424  -0.685  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.205   2.076   0.290  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.773   1.410   1.890  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.654   3.593   0.389  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.916  -1.037   0.848  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.870  -0.907   0.057  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.830  -0.284  -1.861  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.249  -3.014  -1.172  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   15   19
CONECT    3    4    9   20
CONECT    4    5
CONECT    5    6    6    7    8
CONECT    7   21
CONECT    8   22
CONECT    9   10
CONECT   10   11   13   23
CONECT   11   12   24   25
CONECT   12   26
CONECT   13   14   15   27
CONECT   14   28
CONECT   15   16   29
CONECT   16   30
END

HMDB0001109
     RDKit          3D
Glucosamine-1P
 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2288   -1.7726   -1.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529   -1.2650   -0.2853 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7194    0.0496    0.3027 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7390   -0.2829    1.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    0.4538    0.8776 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6099    1.2749    2.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.7008    0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    1.5050   -0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636    0.6882    1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    0.9324    0.2544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3635    1.8328    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046    3.0358    1.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065   -0.4153   -0.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2897   -0.3507   -0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -1.0324   -1.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5050   -2.1850   -1.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254   -2.4274   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -2.3476   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -1.9506    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    0.7428   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -1.1891   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    2.1431   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    1.4242   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    2.0755    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    1.4099    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    3.5935    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155   -1.0369    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696   -0.9066    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -0.2842   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487   -3.0144   -1.1724 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  2  0
  5  7  1  0
  5  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  2  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  6
  7 21  1  0
  8 22  1  0
 10 23  1  6
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  1
 14 28  1  0
 15 29  1  6
 16 30  1  0
M  END

Synonyms

Value	Source
alpha-D-Glucosamine 1-phosphate	HMDB
alpha-D-Glucosamine 1P	HMDB
alpha-delta-Glucosamine 1-phosphate	HMDB
alpha-delta-Glucosamine 1P	HMDB

Molecular Formula

C₆H₁₄NO₈P

Average Mass

259.151

Monoisotopic Mass

259.045702941

IUPAC Name

{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

Traditional Name

glucosamine-1P

CAS Registry Number

Not Available

SMILES

N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OP(O)(O)=O

InChI Identifier

InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1

InChI Key

YMJBYRVFGYXULK-UKFBFLRUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharide phosphates

Alternative Parents

Substituents

Hexose monosaccharide
Monosaccharide phosphate
Monoalkyl phosphate
Amino saccharide
Organic phosphoric acid derivative
Alkyl phosphate
Oxane
Phosphoric acid ester
1,2-aminoalcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organic nitrogen compound
Primary alcohol
Primary amine
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	35.1 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-4.2	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	1.18	ChemAxon
pKa (Strongest Basic)	8.69	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	162.7 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.45 m³·mol⁻¹	ChemAxon
Polarizability	21.43 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9010000000-c413c43d55923aba0339	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0002-9221100000-f47734cb47838df97314	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-1290000000-3d8e23152cf47d769d59	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ow-9540000000-2ffaf840f0533d41b23a	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9200000000-fa9c34d54d05093e88e2	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-054t-9010000000-f2ab744005f6926c7d56	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-7b2ef6e6740d1eca550e	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-1f182ffd6b87eef6d439	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-0950000000-71f794041aa063b06327	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-0910000000-ed4ef1116c16559396ad	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06xx-9100000000-24492f28f22df569482f	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6s-9060000000-6d1b9e9bee3990984281	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9020000000-311cfec5d92bb340873b	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-3cf0c4840bc4f9893635	2021-09-25	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
MMDBp0192685	UDP-N-acetylhexosamine pyrophosphorylase	Enzyme	Q16222	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018441	Glucosamine 6-phosphate	Glucosamine-1P	Phosphoglucosamine mutase	Transfer of phosphate groups within a molecule	PathBank	31602464
MMDBr0018442	Glucosamine-1P	Hydrogen Ion	Bifunctional protein GlmU		PathBank	31602464
MMDBr0019284	D-glucosamine 6-phosphate	Glucosamine-1P	Phosphoglucosamine mutase	Transfer of phosphate groups within a molecule	PathBank	31602464

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

HMDB0001109

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022429

KNApSAcK ID

Not Available

Chemspider ID

8140645

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6009

PubChem Compound

9965052

PDB ID

Not Available

ChEBI ID

174383

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 Glucosamine-1P (MMDBc0029558)

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