NP-MRD: Showing NP-Card for O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-Gal-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->3)-O-[O-6-deoxy-alpha-L-Gal-(1->3)-O-[beta-D-Gal-(1->4)]-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->6)-O-beta-D-Man (NP0334763)

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Record Information

Version

2.0

Created at

2024-09-10 19:51:28 UTC

Updated at

2024-09-10 19:51:29 UTC

NP-MRD ID

NP0334763

Secondary Accession Numbers

None

Natural Product Identification

Common Name

O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-Gal-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->3)-O-[O-6-deoxy-alpha-L-Gal-(1->3)-O-[beta-D-Gal-(1->4)]-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->6)-O-beta-D-Man

Description

O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-O-2-, also known as O-(N-acetyl-a-neuraminosyl)-(2->6)-O-b-D-gal-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glu-(1->3)-O-[O-6-deoxy-a-L-gal-(1->3)-O-[b-D-gal-(1->4)]-2-(acetylamino)-2-deoxy-b-D-glu-(1->6)-O-b-D-man, belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent. O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-O-2- is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303102016452D          

103109  0  0  1  0            999 V2000
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M  END


  Mrv1652303102016452D          

103109  0  0  1  0            999 V2000
    5.2321   -6.0346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0334763

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(OC[C@H]3O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C57H95N3O43/c1-14-30(74)37(81)40(84)52(92-14)101-48-29(60-17(4)69)50(94-24(11-66)46(48)100-53-41(85)38(82)33(77)22(9-64)93-53)90-12-25-35(79)49(43(87)55(96-25)98-44(21(73)8-63)31(75)19(71)6-61)102-51-28(59-16(3)68)36(80)45(23(10-65)95-51)99-54-42(86)39(83)34(78)26(97-54)13-91-57(56(88)89)5-18(70)27(58-15(2)67)47(103-57)32(76)20(72)7-62/h6,14,18-55,62-66,70-87H,5,7-13H2,1-4H3,(H,58,67)(H,59,68)(H,60,69)(H,88,89)/t14-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50?,51-,52-,53-,54-,55-,57+/m0/s1

> <INCHI_KEY>
IOKUYBHFAWYJCU-YVJUBDGKSA-N

> <FORMULA>
C57H95N3O43

> <MOLECULAR_WEIGHT>
1510.3585

> <EXACT_MASS>
1509.533928801

> <JCHEM_ACCEPTOR_COUNT>
43

> <JCHEM_ATOM_COUNT>
198

> <JCHEM_AVERAGE_POLARIZABILITY>
144.3585778159316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
27

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4S,5R,6S)-2-({[(3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-16.124768804333332

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.406351051561977

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.892789339627473

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8894382594559334

> <JCHEM_POLAR_SURFACE_AREA>
736.1800000000005

> <JCHEM_REFRACTIVITY>
312.7556

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4S,5R,6S)-2-({[(3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0       9.767 -11.265   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.767 -12.805   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.098 -13.575   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.430 -12.805   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.430 -11.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.098 -10.500   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.098  -8.960   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.435 -10.494   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.435 -13.575   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.098 -15.115   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.767 -15.885   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.767 -17.425   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.430 -18.200   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.430 -19.741   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.767 -20.511   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.098 -19.741   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.098 -18.200   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.098 -16.655   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.098 -20.511   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       9.767 -22.051   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      12.435 -20.511   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.766 -19.741   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.435 -22.051   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.104 -20.511   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.766 -18.200   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.435 -19.741   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.766 -10.494   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.098 -11.265   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.098 -12.805   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.430 -13.575   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.761 -12.805   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.761 -11.265   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.430 -10.500   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.430  -8.960   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.098  -8.189   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      19.098 -13.575   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      20.430 -12.805   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      16.430 -15.115   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      13.766 -13.575   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      21.767 -13.575   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.098 -12.805   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      23.098 -11.270   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      21.767 -10.500   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.430 -11.270   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      19.098 -10.500   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      21.767  -8.960   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      23.098  -8.189   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.098  -6.649   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      24.430  -8.960   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.767  -5.879   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      24.430  -5.879   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      20.430  -6.649   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      25.767  -8.189   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      24.430 -10.500   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      27.098  -8.960   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      25.767  -6.649   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      24.430 -13.575   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      25.767 -12.805   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      27.098 -13.575   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      27.109 -15.115   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      28.446 -15.880   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      29.772 -15.115   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      29.772 -13.575   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      28.446 -12.815   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      28.451 -11.275   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      28.446 -17.420   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      27.114 -18.190   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      31.104 -15.885   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      31.104 -17.425   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      29.767 -18.200   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      29.767 -19.746   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      31.104 -20.516   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      32.435 -19.746   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      32.435 -18.200   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      28.435 -18.970   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      28.435 -20.516   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      31.104 -22.056   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      33.767 -20.516   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      31.104 -12.805   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      32.644 -12.805   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      35.104 -19.746   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      33.414 -14.141   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      34.954 -14.141   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      35.724 -12.805   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      34.954 -11.473   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      33.414 -11.473   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      32.644 -10.141   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      35.724 -10.141   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      37.264 -12.805   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      35.724 -15.473   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      12.018 -17.836   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      11.674 -15.526   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0       7.098 -22.051   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       8.435 -22.821   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0       8.435 -24.361   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      13.761 -15.115   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      15.098 -15.885   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      15.098 -17.425   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      29.783  -8.965   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      29.783 -10.505   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0      31.120 -11.275   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      21.751 -14.561   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      28.283  -7.453   0.000  0.00  0.00           O+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    1                                                            
CONECT    9    2                                                            
CONECT   10    3   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17   18                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   12                                                       
CONECT   18   12   91   92                                                  
CONECT   19   14                                                            
CONECT   20   15   94                                                       
CONECT   21   16   22   23                                                  
CONECT   22   21   24   25                                                  
CONECT   23   21                                                            
CONECT   24   22   26                                                       
CONECT   25   22                                                            
CONECT   26   24                                                            
CONECT   27    5   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   39                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   31   37                                                       
CONECT   37   36   40   44                                                  
CONECT   38   30   97                                                       
CONECT   39   29                                                            
CONECT   40   37   41  102                                                  
CONECT   41   40   42   57                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   37   45                                                  
CONECT   45   44                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47   50   51                                                  
CONECT   49   47   53   54                                                  
CONECT   50   48   52                                                       
CONECT   51   48                                                            
CONECT   52   50                                                            
CONECT   53   49   55   56                                                  
CONECT   54   49                                                            
CONECT   55   53  103                                                       
CONECT   56   53                                                            
CONECT   57   41   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63   68                                                  
CONECT   63   62   64   79                                                  
CONECT   64   63   59   65                                                  
CONECT   65   64  100                                                       
CONECT   66   61   67                                                       
CONECT   67   66                                                            
CONECT   68   62   69                                                       
CONECT   69   68   70   74                                                  
CONECT   70   69   71   75                                                  
CONECT   71   70   72   76                                                  
CONECT   72   71   73   77                                                  
CONECT   73   72   74   78                                                  
CONECT   74   73   69                                                       
CONECT   75   70                                                            
CONECT   76   71                                                            
CONECT   77   72                                                            
CONECT   78   73   81                                                       
CONECT   79   63   80                                                       
CONECT   80   79   82   86                                                  
CONECT   81   78                                                            
CONECT   82   80   83                                                       
CONECT   83   82   84   90                                                  
CONECT   84   83   85   89                                                  
CONECT   85   84   86   88                                                  
CONECT   86   85   80   87                                                  
CONECT   87   86                                                            
CONECT   88   85                                                            
CONECT   89   84                                                            
CONECT   90   83                                                            
CONECT   91   18                                                            
CONECT   92   18                                                            
CONECT   93   94                                                            
CONECT   94   20   93   95                                                  
CONECT   95   94                                                            
CONECT   96   97                                                            
CONECT   97   38   96   98                                                  
CONECT   98   97                                                            
CONECT   99  100                                                            
CONECT  100   65   99  101                                                  
CONECT  101  100                                                            
CONECT  102   40                                                            
CONECT  103   55                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  218    0
END

View in JSmol

Synonyms

Value	Source
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-D-glucose	HMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-delta-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-beta-delta-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-D-glucose	HMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-delta-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-beta-delta-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-delta-glucose	HMDB
(2R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-({[(3R,4R,5S,6R)-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	HMDB
O-(N-Acetyl-a-neuraminosyl)-(2->6)-O-b-D-gal-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glu-(1->3)-O-[O-6-deoxy-a-L-gal-(1->3)-O-[b-D-gal-(1->4)]-2-(acetylamino)-2-deoxy-b-D-glu-(1->6)-O-b-D-man	HMDB
O-(N-Acetyl-α-neuraminosyl)-(2->6)-O-β-D-gal-(1->4)-O-2-(acetylamino)-2-deoxy-β-D-glu-(1->3)-O-[O-6-deoxy-α-L-gal-(1->3)-O-[β-D-gal-(1->4)]-2-(acetylamino)-2-deoxy-β-D-glu-(1->6)-O-β-D-man	HMDB

Chemical Formula

C₅₇H₉₅N₃O₄₃

Average Mass

1510.3585 Da

Monoisotopic Mass

1509.53393 Da

IUPAC Name

(2R,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4S,5R,6S)-2-({[(3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(OC[C@H]3O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C57H95N3O43/c1-14-30(74)37(81)40(84)52(92-14)101-48-29(60-17(4)69)50(94-24(11-66)46(48)100-53-41(85)38(82)33(77)22(9-64)93-53)90-12-25-35(79)49(43(87)55(96-25)98-44(21(73)8-63)31(75)19(71)6-61)102-51-28(59-16(3)68)36(80)45(23(10-65)95-51)99-54-42(86)39(83)34(78)26(97-54)13-91-57(56(88)89)5-18(70)27(58-15(2)67)47(103-57)32(76)20(72)7-62/h6,14,18-55,62-66,70-87H,5,7-13H2,1-4H3,(H,58,67)(H,59,68)(H,60,69)(H,88,89)/t14-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50?,51-,52-,53-,54-,55-,57+/m0/s1

InChI Key

IOKUYBHFAWYJCU-YVJUBDGKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acylneuraminic acids

Alternative Parents

Substituents

Oligosaccharide
N-acylneuraminic acid
Neuraminic acid
Fatty acyl glycoside
N-acyl-alpha-hexosamine
C-glucuronide
Alkyl glycoside
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Beta-hydroxy aldehyde
Fatty acyl
Pyran
Oxane
Acetamide
Alpha-hydroxyaldehyde
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Polyol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Aldehyde
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Alcohol
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	-2	ALOGPS
logP	-16	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	43	ChemAxon
Hydrogen Donor Count	27	ChemAxon
Polar Surface Area	736.18 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	312.76 m³·mol⁻¹	ChemAxon
Polarizability	144.36 Å³	ChemAxon
Number of Rings	7	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

HMDB0006669

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB024021

KNApSAcK ID

Not Available

Chemspider ID

17216399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22833675

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-Gal-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->3)-O-[O-6-deoxy-alpha-L-Gal-(1->3)-O-[beta-D-Gal-(1->4)]-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->6)-O-beta-D-Man (NP0334763)

MOL for NP0334763 (O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-Gal-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->3)-O-[O-6-deoxy-alpha-L-Gal-(1->3)-O-[beta-D-Gal-(1->4)]-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->6)-O-beta-D-Man)

3D MOL for NP0334763 (O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-Gal-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->3)-O-[O-6-deoxy-alpha-L-Gal-(1->3)-O-[beta-D-Gal-(1->4)]-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->6)-O-beta-D-Man)

3D SDF for NP0334763 (O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-Gal-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->3)-O-[O-6-deoxy-alpha-L-Gal-(1->3)-O-[beta-D-Gal-(1->4)]-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->6)-O-beta-D-Man)

3D-SDF for NP0334763 (O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-Gal-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->3)-O-[O-6-deoxy-alpha-L-Gal-(1->3)-O-[beta-D-Gal-(1->4)]-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->6)-O-beta-D-Man)

PDB for NP0334763 (O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-Gal-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->3)-O-[O-6-deoxy-alpha-L-Gal-(1->3)-O-[beta-D-Gal-(1->4)]-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->6)-O-beta-D-Man)

3D PDB for NP0334763 (O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-Gal-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->3)-O-[O-6-deoxy-alpha-L-Gal-(1->3)-O-[beta-D-Gal-(1->4)]-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->6)-O-beta-D-Man)

SMILES for NP0334763 (O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-Gal-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->3)-O-[O-6-deoxy-alpha-L-Gal-(1->3)-O-[beta-D-Gal-(1->4)]-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->6)-O-beta-D-Man)

INCHI for NP0334763 (O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-Gal-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->3)-O-[O-6-deoxy-alpha-L-Gal-(1->3)-O-[beta-D-Gal-(1->4)]-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->6)-O-beta-D-Man)

Structure for NP0334763 (O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-Gal-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->3)-O-[O-6-deoxy-alpha-L-Gal-(1->3)-O-[beta-D-Gal-(1->4)]-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->6)-O-beta-D-Man)

3D Structure for NP0334763 (O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-Gal-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->3)-O-[O-6-deoxy-alpha-L-Gal-(1->3)-O-[beta-D-Gal-(1->4)]-2-(acetylamino)-2-deoxy-beta-D-Glu-(1->6)-O-beta-D-Man)