MiMeDB: Showing metabocard for 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside (MMDBc0055190)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:45:50 UTC

Update Date

2022-08-12 20:09:16 UTC

Metabolite ID

MMDBc0055190

Metabolite Identification

Common Name

1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside

Description

1D-myo-inositol 2-(L-cysteiniumylamino)-2-deoxy-alpha-D-glucopyranoside belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. Based on a literature review very few articles have been published on 1D-myo-inositol 2-(L-cysteiniumylamino)-2-deoxy-alpha-D-glucopyranoside.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221452D          

 41 42  0  0  1  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  1  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 15  5  1  0  0  0  0
  3 16  1  6  0  0  0
  5 17  1  6  0  0  0
 17 14  2  0  0  0  0
 18  1  1  0  0  0  0
  6 19  1  6  0  0  0
  7 20  1  6  0  0  0
  8 21  1  6  0  0  0
  9 22  1  1  0  0  0
 10 23  1  1  0  0  0
 11 24  1  1  0  0  0
 12 25  1  1  0  0  0
 14 26  1  4  0  0  0
 27  4  1  0  0  0  0
 27 15  1  0  0  0  0
 13 28  1  1  0  0  0
 15 28  1  6  0  0  0
 29  2  1  0  0  0  0
  3 30  1  6  0  0  0
  4 31  1  6  0  0  0
  5 32  1  1  0  0  0
  6 33  1  1  0  0  0
  7 34  1  6  0  0  0
  8 35  1  1  0  0  0
  9 36  1  6  0  0  0
 10 37  1  6  0  0  0
 11 38  1  1  0  0  0
 12 39  1  6  0  0  0
 13 40  1  6  0  0  0
 15 41  1  1  0  0  0
M  CHG  1  16   1
M  END


  Mrv1652306172221452D          

 41 42  0  0  1  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  1  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 15  5  1  0  0  0  0
  3 16  1  6  0  0  0
  5 17  1  6  0  0  0
 17 14  2  0  0  0  0
 18  1  1  0  0  0  0
  6 19  1  6  0  0  0
  7 20  1  6  0  0  0
  8 21  1  6  0  0  0
  9 22  1  1  0  0  0
 10 23  1  1  0  0  0
 11 24  1  1  0  0  0
 12 25  1  1  0  0  0
 14 26  1  4  0  0  0
 27  4  1  0  0  0  0
 27 15  1  0  0  0  0
 13 28  1  1  0  0  0
 15 28  1  6  0  0  0
 29  2  1  0  0  0  0
  3 30  1  6  0  0  0
  4 31  1  6  0  0  0
  5 32  1  1  0  0  0
  6 33  1  1  0  0  0
  7 34  1  6  0  0  0
  8 35  1  1  0  0  0
  9 36  1  6  0  0  0
 10 37  1  6  0  0  0
 11 38  1  1  0  0  0
 12 39  1  6  0  0  0
 13 40  1  6  0  0  0
 15 41  1  1  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_ID>
MMDBc0055190

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]([NH3+])(CS)C(O)=N[C@@]1([H])[C@@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/p+1/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1

> <INCHI_KEY>
ZGXSCMBZZVXWGF-BSEFFJTHSA-O

> <FORMULA>
C15H29N2O11S

> <MOLECULAR_WEIGHT>
445.46

> <EXACT_MASS>
445.148657356

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.16778372371909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]-C-hydroxycarbonimidoyl}-2-sulfanylethan-1-aminium

> <JCHEM_LOGP>
-7.590503112427472

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.185675358279456

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0441121532261843

> <JCHEM_PKA_STRONGEST_BASIC>
9.10491853378961

> <JCHEM_POLAR_SURFACE_AREA>
240.52999999999994

> <JCHEM_REFRACTIVITY>
106.684

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]-C-hydroxycarbonimidoyl}-2-sulfanylethanaminium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+1
HETATM   17  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0      -1.334  -0.770   0.000  0.00  0.00           S+0
HETATM   30  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       8.002   3.080   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.335   3.080   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.668   0.770   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      12.003  -3.850   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      10.669  -1.540   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       9.336  -3.850   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
CONECT    1    4   18                                                       
CONECT    2    3   29                                                       
CONECT    3    2   14   16   30                                             
CONECT    4    1    6   27   31                                             
CONECT    5    7   15   17   32                                             
CONECT    6    4    7   19   33                                             
CONECT    7    5    6   20   34                                             
CONECT    8    9   10   21   35                                             
CONECT    9    8   11   22   36                                             
CONECT   10    8   12   23   37                                             
CONECT   11    9   13   24   38                                             
CONECT   12   10   13   25   39                                             
CONECT   13   11   12   28   40                                             
CONECT   14    3   17   26                                                  
CONECT   15    5   27   28   41                                             
CONECT   16    3                                                            
CONECT   17    5   14                                                       
CONECT   18    1                                                            
CONECT   19    6                                                            
CONECT   20    7                                                            
CONECT   21    8                                                            
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   14                                                            
CONECT   27    4   15                                                       
CONECT   28   13   15                                                       
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   15                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

Synonyms

Value	Source
1D-Myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside	ChEBI
1D-Myo-inositol 2-(L-cysteinylamino)-2-deoxy-a-D-glucopyranoside	Generator
1D-Myo-inositol 2-(L-cysteinylamino)-2-deoxy-α-D-glucopyranoside	Generator
1D-Myo-inositol 2-(L-cysteiniumylamino)-2-deoxy-a-D-glucopyranoside	Generator
1D-Myo-inositol 2-(L-cysteiniumylamino)-2-deoxy-α-D-glucopyranoside	Generator

Molecular Formula

C₁₅H₂₉N₂O₁₁S

Average Mass

445.46

Monoisotopic Mass

445.148657356

IUPAC Name

(1R)-1-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]-C-hydroxycarbonimidoyl}-2-sulfanylethan-1-aminium

Traditional Name

(1R)-1-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]-C-hydroxycarbonimidoyl}-2-sulfanylethanaminium

CAS Registry Number

Not Available

SMILES

[H][C@]([NH3+])(CS)C(O)=N[C@@]1([H])[C@@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/p+1/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1

InChI Key

ZGXSCMBZZVXWGF-BSEFFJTHSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Cyclohexanol
Cyclitol or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Alkylthiol
Carboximidic acid
Carboximidic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Alcohol
Primary aliphatic amine
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organosulfur compound
Organic nitrogen compound
Amine
Primary amine
Organic cation
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

ammonium ion (CHEBI:58887 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-7.6	ChemAxon
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	9.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	240.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.68 m³·mol⁻¹	ChemAxon
Polarizability	42.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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	Actinobacteria	82	Human ; Human feces; Cattle

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

26331417

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

58887

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside (MMDBc0055190)

MOL for #<Metabolite:0x00007f66e9529d90>

3D MOL for #<Metabolite:0x00007f66e9529d90>

3D SDF for #<Metabolite:0x00007f66e9529d90>

3D-SDF for #<Metabolite:0x00007f66e9529d90>

PDB for #<Metabolite:0x00007f66e9529d90>

3D PDB for #<Metabolite:0x00007f66e9529d90>

SMILES for #<Metabolite:0x00007f66e9529d90>

INCHI for #<Metabolite:0x00007f66e9529d90>

Structure for #<Metabolite:0x00007f66e9529d90>

3D Structure for #<Metabolite:0x00007f66e9529d90>