NP-MRD: Showing NP-Card for 2-{[3-({6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-3h-imidazole-4-carboxylic acid (NP0276177)

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Record Information

Version

2.0

Created at

2022-09-09 00:10:15 UTC

Updated at

2022-09-09 00:10:15 UTC

NP-MRD ID

NP0276177

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[3-({6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-3h-imidazole-4-carboxylic acid

Description

2-{[3-({6-Amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-4-(2-amino-1-hydroxyethyl)-4,5-dihydro-1H-imidazole-5-carboxylic acid belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Based on a literature review very few articles have been published on 2-{[3-({6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-4-(2-amino-1-hydroxyethyl)-4,5-dihydro-1H-imidazole-5-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092202102D          

 39 40  0  0  0  0            999 V2000
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   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
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3744   -2.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1813   -2.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5169   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0320   -1.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3374   -1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6729   -1.1269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5938   -3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4143   -3.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7499   -4.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0418   -4.0481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    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
  2  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  4  0  0  0
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 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
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 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

     RDKit          3D

 77 78  0  0  0  0  0  0  0  0999 V2000
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    1.5780    2.6842    0.3063 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6000   -1.6141    0.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9187   -1.2437   -0.0303 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.9528   -0.0736   -0.8466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8312    0.5666    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5318    1.8600    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    0.1142    1.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2735    3.3055   -0.0720 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4118    4.1225   -1.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6338    3.2591    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    4.0128   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    2.4001    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848    0.5929    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -1.2843   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052   -1.5466    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897   -0.2164    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5241   -2.0611   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092202102D          

 39 40  0  0  0  0            999 V2000
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   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
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5938   -3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    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
  2  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 17 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276177

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=NC(CCCN)CC(O)=NC1C(O)C(O)C(COC(O)=N)OC1NC1=NC(C(O)CN)C(N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H38N8O10/c1-8(30)25-9(3-2-4-22)5-12(32)26-15-17(34)16(33)11(7-38-20(24)37)39-18(15)29-21-27-13(10(31)6-23)14(28-21)19(35)36/h9-11,13-18,31,33-34H,2-7,22-23H2,1H3,(H2,24,37)(H,25,30)(H,26,32)(H,35,36)(H2,27,28,29)

> <INCHI_KEY>
LDYDNDBXTDINHR-UHFFFAOYSA-N

> <FORMULA>
C21H38N8O10

> <MOLECULAR_WEIGHT>
562.581

> <EXACT_MASS>
562.271089456

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.47326140776415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3-({6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-4-(2-amino-1-hydroxyethyl)-4,5-dihydro-1H-imidazole-5-carboxylic acid

> <JCHEM_LOGP>
-12.236657370972589

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
2.725135704670949

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.622228255354744

> <JCHEM_PKA_STRONGEST_BASIC>
10.673697207372

> <JCHEM_POLAR_SURFACE_AREA>
314.17

> <JCHEM_REFRACTIVITY>
140.8066

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-({6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-3H-imidazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       9.336 -11.550   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      13.337  -9.240   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      16.004  -7.700   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      17.499  -5.398   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      19.005  -5.078   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.632  -3.671   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.726  -2.426   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      21.163  -3.510   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      21.789  -2.104   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      19.775  -6.412   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.307  -6.573   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      21.933  -7.980   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      22.212  -5.327   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      18.745  -7.556   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.672 -13.860   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      21.339 -13.860   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   38                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   17                                                       
CONECT   29   15   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   30   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   14   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

View in JSmol

Synonyms

Value	Source
2-{[3-({6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-4-(2-amino-1-hydroxyethyl)-4,5-dihydro-1H-imidazole-5-carboxylate	Generator

Chemical Formula

C₂₁H₃₈N₈O₁₀

Average Mass

562.5810 Da

Monoisotopic Mass

562.27109 Da

IUPAC Name

2-{[3-({6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-4-(2-amino-1-hydroxyethyl)-4,5-dihydro-1H-imidazole-5-carboxylic acid

Traditional Name

2-{[3-({6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-3H-imidazole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC(CCCN)CC(O)=NC1C(O)C(O)C(COC(O)=N)OC1NC1=NC(C(O)CN)C(N1)C(O)=O

InChI Identifier

InChI=1S/C21H38N8O10/c1-8(30)25-9(3-2-4-22)5-12(32)26-15-17(34)16(33)11(7-38-20(24)37)39-18(15)29-21-27-13(10(31)6-23)14(28-21)19(35)36/h9-11,13-18,31,33-34H,2-7,22-23H2,1H3,(H2,24,37)(H,25,30)(H,26,32)(H,35,36)(H2,27,28,29)

InChI Key

LDYDNDBXTDINHR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

Hexose monosaccharide
N-glycosyl compound
Alpha-amino acid or derivatives
Monosaccharide
Oxane
2-imidazoline
1,2-aminoalcohol
Amino acid
Amino acid or derivatives
Guanidine
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Amine
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Imine
Primary aliphatic amine
Alcohol
Organonitrogen compound
Organic oxide
Primary amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-12	ChemAxon
pKa (Strongest Acidic)	-4.6	ChemAxon
pKa (Strongest Basic)	10.67	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	314.17 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	140.81 m³·mol⁻¹	ChemAxon
Polarizability	56.47 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76020869

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[3-({6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-3h-imidazole-4-carboxylic acid (NP0276177)

MOL for NP0276177 (2-{[3-({6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-3h-imidazole-4-carboxylic acid)

3D MOL for NP0276177 (2-{[3-({6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-3h-imidazole-4-carboxylic acid)

3D SDF for NP0276177 (2-{[3-({6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-3h-imidazole-4-carboxylic acid)

3D-SDF for NP0276177 (2-{[3-({6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-3h-imidazole-4-carboxylic acid)

PDB for NP0276177 (2-{[3-({6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-3h-imidazole-4-carboxylic acid)

3D PDB for NP0276177 (2-{[3-({6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-3h-imidazole-4-carboxylic acid)

SMILES for NP0276177 (2-{[3-({6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-3h-imidazole-4-carboxylic acid)

INCHI for NP0276177 (2-{[3-({6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-3h-imidazole-4-carboxylic acid)

Structure for NP0276177 (2-{[3-({6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-3h-imidazole-4-carboxylic acid)

3D Structure for NP0276177 (2-{[3-({6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-3h-imidazole-4-carboxylic acid)