MiMeDB: Showing metabocard for 2',3'-Cyclic nucleotide (MMDBc0031944)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:56:00 UTC

Update Date

2022-08-31 18:26:40 UTC

Metabolite ID

MMDBc0031944

Metabolite Identification

Common Name

2',3'-Cyclic nucleotide

Description

NULL

Structure

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

HMDB0001104
     RDKit          3D
N-Acetyl-b-glucosaminylamine
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.3938   -0.1610   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    0.0141    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    0.3210    1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -0.1808    0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -0.0310    0.7087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0717    1.1372    0.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6020    2.3484    0.5242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.1088    0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    0.0620   -0.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4848    0.1858   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    1.4081   -0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -1.2217    0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9158   -2.2861   -0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -1.3187    0.6366 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0323   -1.9627    1.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    0.7310   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425   -1.0403   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -0.3784    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -0.4398   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    0.2471    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197    1.0452   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    2.4986    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    3.1731   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050    0.1682   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026   -0.6334   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857    0.0947    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    2.1069   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -1.3690    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -2.0351   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -2.0297   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -1.5625    2.4688 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
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  1
  6 21  1  6
  7 22  1  0
  7 23  1  0
  9 24  1  6
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  1
 13 29  1  0
 14 30  1  6
 15 31  1  0
M  END


  Mrv0541 02231218552D          

 15 15  0  0  1  0            999 V2000
    0.3447    0.0531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3750   -0.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3447    0.8751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1856   -0.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    0.0531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3750   -1.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    1.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    1.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    0.8751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7955   -0.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864   -1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -0.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    0.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  1  0  0  0
 14 15  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031944

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1

> <INCHI_KEY>
MCGXOCXFFNKASF-FMDGEEDCSA-N

> <FORMULA>
C8H16N2O5

> <MOLECULAR_WEIGHT>
220.223

> <EXACT_MASS>
220.105921632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.58017742540492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.52

> <JCHEM_LOGP>
-3.327456208333333

> <ALOGPS_LOGS>
0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.120077518981109

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.50710746367065

> <JCHEM_PKA_STRONGEST_BASIC>
6.961794104818264

> <JCHEM_POLAR_SURFACE_AREA>
125.04

> <JCHEM_REFRACTIVITY>
48.6822

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-β-D-glucosaminylamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001104
     RDKit          3D
N-Acetyl-b-glucosaminylamine
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.3938   -0.1610   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    0.0141    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    0.3210    1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -0.1808    0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -0.0310    0.7087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0717    1.1372    0.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6020    2.3484    0.5242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.1088    0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    0.0620   -0.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4848    0.1858   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    1.4081   -0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -1.2217    0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9158   -2.2861   -0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -1.3187    0.6366 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0323   -1.9627    1.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    0.7310   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425   -1.0403   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -0.3784    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -0.4398   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    0.2471    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197    1.0452   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    2.4986    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    3.1731   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050    0.1682   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026   -0.6334   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857    0.0947    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    2.1069   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -1.3690    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -2.0351   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -2.0297   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -1.5625    2.4688 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
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  1
  6 21  1  6
  7 22  1  0
  7 23  1  0
  9 24  1  6
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  1
 13 29  1  0
 14 30  1  6
 15 31  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       0.643   0.099   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.700  -0.679   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.643   1.634   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.213  -1.358   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.036   0.099   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.700  -2.213   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.700   2.404   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.973   2.404   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.528  -2.128   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.036   1.634   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.352  -0.679   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.521  -3.670   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.872  -1.372   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.352   2.404   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.525   1.407   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2                                                            
CONECT    7    3   10                                                       
CONECT    8    3                                                            
CONECT    9    4   12   13                                                  
CONECT   10    5   14    7                                                  
CONECT   11    5                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14   10   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0001104
HETATM    1  C1  UNL     1       4.394  -0.161  -0.121  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.150   0.014   0.671  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.183   0.321   1.871  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.909  -0.181   0.013  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.634  -0.031   0.709  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.072   1.137   0.105  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.602   2.348   0.524  1.00  0.00           N  
HETATM    8  O2  UNL     1      -1.404   1.109   0.469  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.988   0.062  -0.281  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.485   0.186  -0.093  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.957   1.408  -0.539  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.547  -1.222   0.337  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.916  -2.286  -0.505  1.00  0.00           O  
HETATM   14  C8  UNL     1      -0.099  -1.319   0.637  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.032  -1.963   1.889  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.578   0.731  -0.781  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.242  -1.040  -0.788  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.265  -0.378   0.514  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.841  -0.440  -0.996  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.867   0.247   1.778  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.020   1.045  -1.005  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.450   2.499   1.542  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.341   3.173  -0.049  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.705   0.168  -1.353  1.00  0.00           H  
HETATM   25  H10 UNL     1      -4.003  -0.633  -0.653  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.686   0.095   0.998  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.291   2.107  -0.343  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.171  -1.369   1.266  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.863  -2.035  -1.457  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.398  -2.030  -0.087  1.00  0.00           H  
HETATM   31  H16 UNL     1      -0.681  -1.563   2.469  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5   19
CONECT    5    6   14   20
CONECT    6    7    8   21
CONECT    7   22   23
CONECT    8    9
CONECT    9   10   12   24
CONECT   10   11   25   26
CONECT   11   27
CONECT   12   13   14   28
CONECT   13   29
CONECT   14   15   30
CONECT   15   31
END

HMDB0001104
     RDKit          3D
N-Acetyl-b-glucosaminylamine
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.3938   -0.1610   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    0.0141    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    0.3210    1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -0.1808    0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -0.0310    0.7087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0717    1.1372    0.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6020    2.3484    0.5242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.1088    0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    0.0620   -0.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4848    0.1858   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    1.4081   -0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -1.2217    0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9158   -2.2861   -0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -1.3187    0.6366 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0323   -1.9627    1.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    0.7310   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425   -1.0403   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -0.3784    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -0.4398   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    0.2471    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197    1.0452   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    2.4986    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    3.1731   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050    0.1682   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026   -0.6334   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857    0.0947    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    2.1069   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -1.3690    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -2.0351   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -2.0297   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -1.5625    2.4688 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
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  1
  6 21  1  6
  7 22  1  0
  7 23  1  0
  9 24  1  6
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  1
 13 29  1  0
 14 30  1  6
 15 31  1  0
M  END

Synonyms

Value	Source
N-Acetyl-b-D-glucosaminylamine	HMDB
N-Acetyl-beta-D-glucosaminylamine	HMDB
N-Acetyl-beta-delta-glucosaminylamine	HMDB
N-Acetyl-beta-glucosaminylamine	HMDB

Molecular Formula

C₈H₁₆N₂O₅

Average Mass

220.223

Monoisotopic Mass

220.105921632

IUPAC Name

N-[(2R,3R,4R,5S,6R)-2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Traditional Name

N-acetyl-β-D-glucosaminylamine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1

InChI Key

MCGXOCXFFNKASF-FMDGEEDCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Oxane
Acetamide
Carboxamide group
Hemiaminal
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
Primary alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

glucosaminylamine (CHEBI:15947 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	224 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3.3	ChemAxon
logS	0.01	ALOGPS
pKa (Strongest Acidic)	12.51	ChemAxon
pKa (Strongest Basic)	6.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	125.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	48.68 m³·mol⁻¹	ChemAxon
Polarizability	21.58 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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	splash10-0udi-5910000000-55cf8989a8ee5ad6a5bb	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00di-9888500000-904a7bbedb6489ee080f	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
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-d0e730f77ae8080578c1	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-01rt-9300000000-8a73183aaa07207c4005	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-03ea-7910000000-6fcdda01547209a571d8	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1490000000-4a95de73126d7e3510a3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0it9-2930000000-88e82f81171493113218	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9200000000-095efea0d2143d57e3b9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-4790000000-4d0ecd54901b2c878744	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9820000000-6c949d2435789fb40057	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9100000000-9bb19f3ebf9bf6fd36f4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052b-9000000000-1e1fdde7a42a30e29a9c	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-9860000000-cfced9bd44ba942756d1	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-3cabf052510d8612b4d4	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0190000000-1438481eb27254d558fd	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-5980000000-b2a1313fa91b35c0b575	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-074i-9200000000-42dcf5c50cb2d7e239de	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Feces
Prostate Tissue

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
MMDBp0192513	N(4)-(beta-N-acetylglucosaminyl)-L-asparaginase	Enzyme	P20933	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0010695	Water	L-Aspartic acid	Aspartylglucosaminidase	N4- (Beta-N-Acetyl-D-Glucosaminyl)-L-Asparagine Amidohydrolase	VMH; KEGG	30371894
MMDBr0013020	Water	Hydrogen Ion	N(4)-(Beta-N-acetylglucosaminyl)-L-asparaginase	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Prostate cancer		Association	Human Prostate Tissue	HMDB	19212411

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
Bacteria	Bacteroidetes	1	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified								HMDB
Human Prostate tissue	Detected and Quantified	0.5	0.0	1.0	umol/g tissue	Adult (>18 years old)	Both	Prostate Cancer	HMDB	19212411
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0001104

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022426

KNApSAcK ID

Not Available

Chemspider ID

388560

KEGG Compound ID

C01239

BioCyc ID

N-ACETYL-BETA-GLUCOSAMINYLAMINE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6006

PubChem Compound

439454

PDB ID

Not Available

ChEBI ID

15947

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 2',3'-Cyclic nucleotide (MMDBc0031944)

MOL for #<Metabolite:0x00007fd0f9135520>

3D MOL for #<Metabolite:0x00007fd0f9135520>

3D SDF for #<Metabolite:0x00007fd0f9135520>

3D-SDF for #<Metabolite:0x00007fd0f9135520>

PDB for #<Metabolite:0x00007fd0f9135520>

3D PDB for #<Metabolite:0x00007fd0f9135520>

SMILES for #<Metabolite:0x00007fd0f9135520>

INCHI for #<Metabolite:0x00007fd0f9135520>

Structure for #<Metabolite:0x00007fd0f9135520>

3D Structure for #<Metabolite:0x00007fd0f9135520>