NP-MRD: Showing NP-Card for n-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid (NP0215835)

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Record Information

Version

2.0

Created at

2022-09-05 15:35:12 UTC

Updated at

2022-09-05 15:35:12 UTC

NP-MRD ID

NP0215835

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid

Description

N-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. n-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid is found in Shigella flexneri. N-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121513262D          

 45 48  0  0  0  0            999 V2000
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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  6 14  1  0  0  0  0
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 34 35  1  0  0  0  0
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 35 37  1  0  0  0  0
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  4 40  1  0  0  0  0
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 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 04121513262D          

 45 48  0  0  0  0            999 V2000
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   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   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
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  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  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 22 38  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0215835

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(C)OC2OC2C(O)C(C)OC(OC3C(O)C(CO)OC(O)C3NC(C)=O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO18/c1-6-12(30)16(34)18(36)24(39-6)45-22-17(35)13(31)7(2)41-26(22)44-21-14(32)8(3)40-25(19(21)37)43-20-11(27-9(4)29)23(38)42-10(5-28)15(20)33/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)

> <INCHI_KEY>
UTJMWWBYJZRONA-UHFFFAOYSA-N

> <FORMULA>
C26H45NO18

> <MOLECULAR_WEIGHT>
659.635

> <EXACT_MASS>
659.263663613

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.02480773868359

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)acetamide

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-5.392351448666666

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.991398892744025

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.408845142889486

> <JCHEM_PKA_STRONGEST_BASIC>
-3.619050784987121

> <JCHEM_POLAR_SURFACE_AREA>
296.01

> <JCHEM_REFRACTIVITY>
139.63350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.337 -21.560   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.669 -23.100   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.336 -25.410   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       6.668 -23.870   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002 -26.180   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   40                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    6   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   38                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   38                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   24   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   22   16   39                                                  
CONECT   39   38                                                            
CONECT   40    4   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    2   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
N-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidate	Generator

Chemical Formula

C₂₆H₄₅NO₁₈

Average Mass

659.6350 Da

Monoisotopic Mass

659.26366 Da

IUPAC Name

N-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)acetamide

Traditional Name

N-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)acetamide

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(C)OC2OC2C(O)C(C)OC(OC3C(O)C(CO)OC(O)C3NC(C)=O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C26H45NO18/c1-6-12(30)16(34)18(36)24(39-6)45-22-17(35)13(31)7(2)41-26(22)44-21-14(32)8(3)40-25(19(21)37)43-20-11(27-9(4)29)23(38)42-10(5-28)15(20)33/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)

InChI Key

UTJMWWBYJZRONA-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

Species Name	Source	Reference
Shigella flexneri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Oxane
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Oxacycle
Acetal
Polyol
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Alcohol
Primary alcohol
Organopnictogen compound
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	-1.7	ALOGPS
logP	-5.4	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Acidic)	11.41	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	296.01 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	139.63 m³·mol⁻¹	ChemAxon
Polarizability	64.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

75107039

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid (NP0215835)

MOL for NP0215835 (n-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D MOL for NP0215835 (n-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D SDF for NP0215835 (n-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D-SDF for NP0215835 (n-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

PDB for NP0215835 (n-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D PDB for NP0215835 (n-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

SMILES for NP0215835 (n-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

INCHI for NP0215835 (n-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

Structure for NP0215835 (n-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D Structure for NP0215835 (n-(4-{[4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)