Showing metabocard for 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate (MMDBc0055192)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:45:53 UTC
Update Date2022-08-12 20:09:16 UTC
Metabolite IDMMDBc0055192
Metabolite Identification
Common Name1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate
Description1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 3-phosphate, also known as 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphoric acid, belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. Based on a literature review very few articles have been published on 1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 3-phosphate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005634bd44eec0>


  Mrv1652306172221452D          

 41 42  0  0  1  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8743   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -5.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 P   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
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
    2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  4  0  0  0
  4  2  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
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 15  3  2  0  0  0  0
  5 15  1  6  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
  6 18  1  6  0  0  0
  7 19  1  6  0  0  0
  8 20  1  1  0  0  0
  9 21  1  6  0  0  0
 10 22  1  6  0  0  0
 11 23  1  1  0  0  0
 27  4  1  0  0  0  0
 27 14  1  0  0  0  0
 12 28  1  6  0  0  0
 14 28  1  6  0  0  0
 13 29  1  1  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 29  1  0  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  6  0  0  0
  9 36  1  1  0  0  0
 10 37  1  1  0  0  0
 11 38  1  6  0  0  0
 12 39  1  6  0  0  0
 13 40  1  6  0  0  0
 14 41  1  1  0  0  0
M  CHG  2  17  -1  24  -1
M  END
Download

3D MOL for #<Metabolite:0x00005634bd44eec0>

Download
3D SDF for #<Metabolite:0x00005634bd44eec0>

  Mrv1652306172221452D          

 41 42  0  0  1  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8743   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -5.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 P   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
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
    2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  4  0  0  0
  4  2  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
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 15  3  2  0  0  0  0
  5 15  1  6  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
  6 18  1  6  0  0  0
  7 19  1  6  0  0  0
  8 20  1  1  0  0  0
  9 21  1  6  0  0  0
 10 22  1  6  0  0  0
 11 23  1  1  0  0  0
 27  4  1  0  0  0  0
 27 14  1  0  0  0  0
 12 28  1  6  0  0  0
 14 28  1  6  0  0  0
 13 29  1  1  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 29  1  0  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  6  0  0  0
  9 36  1  1  0  0  0
 10 37  1  1  0  0  0
 11 38  1  6  0  0  0
 12 39  1  6  0  0  0
 13 40  1  6  0  0  0
 14 41  1  1  0  0  0
M  CHG  2  17  -1  24  -1
M  END
> <DATABASE_ID>
MMDBc0055192

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(CO)O[C@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(OP(O)([O-])=O)[C@@]2([H])O)[C@]([H])(N=C(C)[O-])[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/p-2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1

> <INCHI_KEY>
CHTTVMDQGBOCME-DNSWDBFXSA-L

> <FORMULA>
C14H24NO14P

> <MOLECULAR_WEIGHT>
461.314

> <EXACT_MASS>
461.094538615

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.661894321718826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-{[(1S,2S,3R,4S,5R,6R)-3-(hydrogen phosphonooxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

> <JCHEM_LOGP>
-5.144842395666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.5533375231221305

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1614985316094666

> <JCHEM_PKA_STRONGEST_BASIC>
-3.642543122720185

> <JCHEM_POLAR_SURFACE_AREA>
265.08

> <JCHEM_REFRACTIVITY>
100.1128

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-{[(1S,2S,3R,4S,5R,6R)-3-(hydrogen phosphonooxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005634bd44eec0>
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PDB for #<Metabolite:0x00005634bd44eec0>
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      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336 -13.090   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0       7.232 -13.654   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.772 -10.986   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0       8.002 -12.320   0.000  0.00  0.00           P+0
HETATM   31  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.002 -10.780   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.001  -8.470   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.668  -8.470   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.335 -10.780   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4   16                                                       
CONECT    3    1   15   17                                                  
CONECT    4    2    6   27   31                                             
CONECT    5    7   14   15   32                                             
CONECT    6    4    7   18   33                                             
CONECT    7    5    6   19   34                                             
CONECT    8    9   10   20   35                                             
CONECT    9    8   12   21   36                                             
CONECT   10    8   13   22   37                                             
CONECT   11   12   13   23   38                                             
CONECT   12    9   11   28   39                                             
CONECT   13   10   11   29   40                                             
CONECT   14    5   27   28   41                                             
CONECT   15    3    5                                                       
CONECT   16    2                                                            
CONECT   17    3                                                            
CONECT   18    6                                                            
CONECT   19    7                                                            
CONECT   20    8                                                            
CONECT   21    9                                                            
CONECT   22   10                                                            
CONECT   23   11                                                            
CONECT   24   30                                                            
CONECT   25   30                                                            
CONECT   26   30                                                            
CONECT   27    4   14                                                       
CONECT   28   12   14                                                       
CONECT   29   13   30                                                       
CONECT   30   24   25   26   29                                             
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   14                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

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3D PDB for #<Metabolite:0x00005634bd44eec0>
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SMILES for #<Metabolite:0x00005634bd44eec0>
[H][C@]1(CO)O[C@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(OP(O)([O-])=O)[C@@]2([H])O)[C@]([H])(N=C(C)[O-])[C@@]([H])(O)[C@]1([H])O
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INCHI for #<Metabolite:0x00005634bd44eec0>
InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/p-2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1
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Synonyms
ValueSource
(1R,2S,3S,4R,5R,6S)-3-[(2-Acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]-2,4,5,6-tetrahydroxycyclohexyl phosphateChEBI
1D-Myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphateChEBI
1D-Myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate dianionChEBI
(1R,2S,3S,4R,5R,6S)-3-[(2-Acetamido-2-deoxy-a-D-glucopyranosyl)oxy]-2,4,5,6-tetrahydroxycyclohexyl phosphateGenerator
(1R,2S,3S,4R,5R,6S)-3-[(2-Acetamido-2-deoxy-a-D-glucopyranosyl)oxy]-2,4,5,6-tetrahydroxycyclohexyl phosphoric acidGenerator
(1R,2S,3S,4R,5R,6S)-3-[(2-Acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]-2,4,5,6-tetrahydroxycyclohexyl phosphoric acidGenerator
(1R,2S,3S,4R,5R,6S)-3-[(2-Acetamido-2-deoxy-α-D-glucopyranosyl)oxy]-2,4,5,6-tetrahydroxycyclohexyl phosphateGenerator
(1R,2S,3S,4R,5R,6S)-3-[(2-Acetamido-2-deoxy-α-D-glucopyranosyl)oxy]-2,4,5,6-tetrahydroxycyclohexyl phosphoric acidGenerator
1D-Myo-inositol 2-acetamido-2-deoxy-a-D-glucopyranoside 3-phosphateGenerator
1D-Myo-inositol 2-acetamido-2-deoxy-a-D-glucopyranoside 3-phosphoric acidGenerator
1D-Myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphoric acidGenerator
1D-Myo-inositol 2-acetamido-2-deoxy-α-D-glucopyranoside 3-phosphateGenerator
1D-Myo-inositol 2-acetamido-2-deoxy-α-D-glucopyranoside 3-phosphoric acidGenerator
1D-Myo-inositol 2-acetamido-2-deoxy-a-D-glucopyranoside 3-phosphate dianionGenerator
1D-Myo-inositol 2-acetamido-2-deoxy-a-D-glucopyranoside 3-phosphoric acid dianionGenerator
1D-Myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphoric acid dianionGenerator
1D-Myo-inositol 2-acetamido-2-deoxy-α-D-glucopyranoside 3-phosphate dianionGenerator
1D-Myo-inositol 2-acetamido-2-deoxy-α-D-glucopyranoside 3-phosphoric acid dianionGenerator
1-O-(2-Acetamido-2-deoxy-a-D-glucopyranosyl)-1D-myo-inositol 3-phosphateGenerator
1-O-(2-Acetamido-2-deoxy-a-D-glucopyranosyl)-1D-myo-inositol 3-phosphoric acidGenerator
1-O-(2-Acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 3-phosphoric acidGenerator
1-O-(2-Acetamido-2-deoxy-α-D-glucopyranosyl)-1D-myo-inositol 3-phosphateGenerator
1-O-(2-Acetamido-2-deoxy-α-D-glucopyranosyl)-1D-myo-inositol 3-phosphoric acidGenerator
Molecular FormulaC14H24NO14P
Average Mass461.314
Monoisotopic Mass461.094538615
IUPAC NameN-[(2R,3R,4R,5S,6R)-2-{[(1S,2S,3R,4S,5R,6R)-3-(hydrogen phosphonooxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate
Traditional NameN-[(2R,3R,4R,5S,6R)-2-{[(1S,2S,3R,4S,5R,6R)-3-(hydrogen phosphonooxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate
CAS Registry NumberNot Available
SMILES
[H][C@]1(CO)O[C@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(OP(O)([O-])=O)[C@@]2([H])O)[C@]([H])(N=C(C)[O-])[C@@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/p-2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1
InChI KeyCHTTVMDQGBOCME-DNSWDBFXSA-L