NP-MRD: Showing NP-Card for 4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-({2,3,6-trihydroxy-5-[(1-hydroxyethylidene)amino]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl}oxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (NP0215957)

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Record Information

Version

2.0

Created at

2022-09-05 15:45:05 UTC

Updated at

2022-09-05 15:45:06 UTC

NP-MRD ID

NP0215957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-({2,3,6-trihydroxy-5-[(1-hydroxyethylidene)amino]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl}oxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Description

4-Hydroxy-5-[(1-hydroxyethylidene)amino]-2-({2,3,6-trihydroxy-5-[(1-hydroxyethylidene)amino]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl}oxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid belongs to the class of organic compounds known as neuraminic acids. These are carbohydrate derivatives containing a neuraminic acid moiety. 4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-({2,3,6-trihydroxy-5-[(1-hydroxyethylidene)amino]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl}oxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is found in Bufotes viridis. 4-Hydroxy-5-[(1-hydroxyethylidene)amino]-2-({2,3,6-trihydroxy-5-[(1-hydroxyethylidene)amino]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl}oxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161504102D          

 46 47  0  0  0  0            999 V2000
   -2.4794   -4.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -4.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -3.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -3.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -3.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -4.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -2.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -1.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -2.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -2.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698   -3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799   -3.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5749   -4.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
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  9 10  1  0  0  0  0
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 42 43  1  0  0  0  0
 27 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

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 30 73  1  0
M  END


  Mrv1533004161504102D          

 46 47  0  0  0  0            999 V2000
   -2.4794   -4.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -4.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -3.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -3.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -3.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -4.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -2.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -1.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -2.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -2.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698   -3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799   -3.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6398   -2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499   -2.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698   -1.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099   -0.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -0.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592   -2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -1.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191   -2.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -3.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -3.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -3.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674   -1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -1.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -1.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082   -0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -0.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762   -2.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559   -3.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -2.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -3.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112   -2.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258   -2.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170   -1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -0.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541   -4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -4.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -4.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 27 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 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
 27 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0215957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NC(CO)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)COC1(CC(O)C(NC(C)=O)C(O1)C(O)C(O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H44N2O19/c1-8(31)26-10(4-28)21(45-23-20(40)19(39)18(38)14(6-30)44-23)17(37)13(35)7-43-25(24(41)42)3-11(33)15(27-9(2)32)22(46-25)16(36)12(34)5-29/h10-23,28-30,33-40H,3-7H2,1-2H3,(H,26,31)(H,27,32)(H,41,42)

> <INCHI_KEY>
VREVQUUWHCJMFO-UHFFFAOYSA-N

> <FORMULA>
C25H44N2O19

> <MOLECULAR_WEIGHT>
676.622

> <EXACT_MASS>
676.253827205

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
63.514944918019765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-acetamido-2-[(5-acetamido-2,3,6-trihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl)oxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-3.12

> <JCHEM_LOGP>
-8.191123634666667

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.98198494944848

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.93285610774617

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6321237332538

> <JCHEM_POLAR_SURFACE_AREA>
354.95000000000005

> <JCHEM_REFRACTIVITY>
142.18950000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-acetamido-2-[(5-acetamido-2,3,6-trihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl)oxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -4.628  -9.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.636  -7.856   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.149  -8.147   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -5.132  -6.401   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.620  -6.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.612  -7.274   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.116  -8.729   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.116  -4.655   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.124  -3.491   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.636  -3.782   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.141  -5.237   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.653  -5.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.157  -6.983   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.669  -7.274   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.661  -4.364   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -10.173  -4.655   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.157  -2.909   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.165  -1.745   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.645  -2.618   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.141  -1.163   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.604  -4.364   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.100  -2.909   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.596  -5.528   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.100  -6.983   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.917  -5.237   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.925  -6.401   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.437  -6.110   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.888  -4.671   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.859  -3.476   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.310  -2.038   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.380  -3.720   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       6.351  -2.525   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       5.802  -1.086   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.281  -0.843   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.773   0.109   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.929  -5.159   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.958  -6.354   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.450  -5.403   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.999  -6.841   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.421  -4.208   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.942  -4.451   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.872  -2.769   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.843  -1.574   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.461  -7.650   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.140  -8.441   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.807  -8.399   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    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    8   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   37   44                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37   38                                                  
CONECT   37   36   27                                                       
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   27   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

View in JSmol

Synonyms

Value	Source
4-Hydroxy-5-[(1-hydroxyethylidene)amino]-2-({2,3,6-trihydroxy-5-[(1-hydroxyethylidene)amino]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl}oxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate	Generator

Chemical Formula

C₂₅H₄₄N₂O₁₉

Average Mass

676.6220 Da

Monoisotopic Mass

676.25383 Da

IUPAC Name

5-acetamido-2-[(5-acetamido-2,3,6-trihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl)oxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Traditional Name

5-acetamido-2-[(5-acetamido-2,3,6-trihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl)oxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CO)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)COC1(CC(O)C(NC(C)=O)C(O1)C(O)C(O)CO)C(O)=O

InChI Identifier

InChI=1S/C25H44N2O19/c1-8(31)26-10(4-28)21(45-23-20(40)19(39)18(38)14(6-30)44-23)17(37)13(35)7-43-25(24(41)42)3-11(33)15(27-9(2)32)22(46-25)16(36)12(34)5-29/h10-23,28-30,33-40H,3-7H2,1-2H3,(H,26,31)(H,27,32)(H,41,42)

InChI Key

VREVQUUWHCJMFO-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
Bufotes viridis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as neuraminic acids. These are carbohydrate derivatives containing a neuraminic acid moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Neuraminic acids

Alternative Parents

Substituents

Neuraminic acid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
C-glucuronide
Alkyl glycoside
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Fatty acyl
Monosaccharide
Pyran
Oxane
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Polyol
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organic nitrogen compound
Primary alcohol
Organonitrogen compound
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	-3.1	ALOGPS
logP	-8.2	ChemAxon
logS	-0.88	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	354.95 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	142.19 m³·mol⁻¹	ChemAxon
Polarizability	63.51 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-({2,3,6-trihydroxy-5-[(1-hydroxyethylidene)amino]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl}oxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (NP0215957)

MOL for NP0215957 (4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-({2,3,6-trihydroxy-5-[(1-hydroxyethylidene)amino]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl}oxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)

3D MOL for NP0215957 (4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-({2,3,6-trihydroxy-5-[(1-hydroxyethylidene)amino]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl}oxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)

3D SDF for NP0215957 (4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-({2,3,6-trihydroxy-5-[(1-hydroxyethylidene)amino]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl}oxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)

3D-SDF for NP0215957 (4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-({2,3,6-trihydroxy-5-[(1-hydroxyethylidene)amino]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl}oxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)

PDB for NP0215957 (4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-({2,3,6-trihydroxy-5-[(1-hydroxyethylidene)amino]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl}oxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)

3D PDB for NP0215957 (4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-({2,3,6-trihydroxy-5-[(1-hydroxyethylidene)amino]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl}oxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)

SMILES for NP0215957 (4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-({2,3,6-trihydroxy-5-[(1-hydroxyethylidene)amino]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl}oxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)

INCHI for NP0215957 (4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-({2,3,6-trihydroxy-5-[(1-hydroxyethylidene)amino]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl}oxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)

Structure for NP0215957 (4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-({2,3,6-trihydroxy-5-[(1-hydroxyethylidene)amino]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl}oxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)

3D Structure for NP0215957 (4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-({2,3,6-trihydroxy-5-[(1-hydroxyethylidene)amino]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl}oxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)