NP-MRD: Showing NP-Card for Sialyl Lex tetra (NP0087587)

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Record Information

Version

2.0

Created at

2022-05-11 16:53:46 UTC

Updated at

2022-05-11 16:53:46 UTC

NP-MRD ID

NP0087587

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sialyl Lex tetra

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921282D          

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M  END

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M  END


  Mrv1652305221921282D          

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 39 12  2  0  0  0  0
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 40  5  1  0  0  0  0
 41  6  1  0  0  0  0
 42  7  2  0  0  0  0
 43  8  1  0  0  0  0
 44  9  1  0  0  0  0
 45 11  1  0  0  0  0
 46 12  1  0  0  0  0
 13 47  1  6  0  0  0
 14 48  1  1  0  0  0
 15 49  1  1  0  0  0
 16 50  1  1  0  0  0
 21 51  1  1  0  0  0
 22 52  1  1  0  0  0
 23 53  1  6  0  0  0
 24 54  1  1  0  0  0
 25 55  1  1  0  0  0
 26 56  1  1  0  0  0
 27 57  1  6  0  0  0
 58 36  2  0  0  0  0
 59 36  1  0  0  0  0
 60 10  1  0  0  0  0
 60 34  1  0  0  0  0
 61 17  1  0  0  0  0
 61 35  1  0  0  0  0
 62 18  1  0  0  0  0
 62 33  1  0  0  0  0
 28 63  1  6  0  0  0
 33 63  1  1  0  0  0
 29 64  1  6  0  0  0
 35 64  1  1  0  0  0
 31 65  1  6  0  0  0
 34 65  1  6  0  0  0
 66 30  1  0  0  0  0
 66 37  1  0  0  0  0
 32 67  1  1  0  0  0
 37 67  1  6  0  0  0
 10 68  1  6  0  0  0
 13 69  1  1  0  0  0
 14 70  1  1  0  0  0
 15 71  1  1  0  0  0
 16 72  1  1  0  0  0
 17 73  1  6  0  0  0
 18 74  1  6  0  0  0
 19 75  1  6  0  0  0
 20 76  1  1  0  0  0
 21 77  1  6  0  0  0
 22 78  1  1  0  0  0
 23 79  1  6  0  0  0
 24 80  1  6  0  0  0
 25 81  1  6  0  0  0
 26 82  1  1  0  0  0
 27 83  1  1  0  0  0
 28 84  1  1  0  0  0
 29 85  1  1  0  0  0
 30 86  1  1  0  0  0
 31 87  1  6  0  0  0
 32 88  1  6  0  0  0
 33 89  1  6  0  0  0
 34 90  1  1  0  0  0
 35 91  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0087587

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)[C@@]([H])(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]2([H])O)[C@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@@]1([H])N=C(C)O)[C@@]([H])(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H62N2O28/c1-10-21(51)25(55)26(56)34(60-10)65-31-20(39-12(3)46)33(63-28(16(50)7-42)22(52)14(48)5-40)62-18(9-44)29(31)64-35-27(57)32(24(54)17(8-43)61-35)67-37(36(58)59)4-13(47)19(38-11(2)45)30(66-37)23(53)15(49)6-41/h7,10,13-35,40-41,43-44,47-57H,4-6,8-9H2,1-3H3,(H,38,45)(H,39,46)(H,58,59)/t10-,13-,14+,15+,16-,17+,18+,19+,20+,21+,22-,23+,24-,25+,26-,27+,28+,29+,30+,31+,32-,33-,34-,35-,37-/m0/s1

> <INCHI_KEY>
HQNBIPWULVCDPY-SZOLRHDZSA-N

> <FORMULA>
C37H62N2O28

> <MOLECULAR_WEIGHT>
982.8848

> <EXACT_MASS>
982.34890941

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
91.14885173132666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-10.524226673666668

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.627183365333389

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8378647823458145

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655803401191111

> <JCHEM_POLAR_SURFACE_AREA>
489.8600000000001

> <JCHEM_REFRACTIVITY>
204.41440000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       1.746  14.932   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.121   0.583   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976  13.598   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.476   4.606   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.874   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.420   0.983   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.286   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.906   4.263   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.366   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.286  14.932   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.674   0.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.746  12.265   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.209   3.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.867   1.510   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.746   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.676   5.596   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.596   8.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.761   2.563   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.056  10.931   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.056  16.266   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.564   8.264   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.135   3.026   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.216   5.596   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.596  16.266   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.366  14.932   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.216   8.264   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.976   8.264   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.366   9.597   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.582   3.553   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.596  10.931   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.986   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.286   9.597   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.596  13.598   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.676   8.264   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.476   6.586   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.296   5.596   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      12.494   1.047   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       3.286  12.265   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      -3.644   5.596   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.240   1.973   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.056   5.596   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.366   4.263   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.596   5.596   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.406  -1.460   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.976  10.931   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      15.388   2.100   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.564   5.596   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      11.047   0.520   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.976   5.596   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       3.286  17.599   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.334   9.597   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.955   4.016   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.986   4.263   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       6.366  17.599   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       7.906  14.932   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      10.986   9.597   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      14.209   8.103   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      15.923   6.060   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       4.056  13.598   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       7.906   6.930   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.056   8.264   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.746   9.597   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       7.906   9.597   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       6.366  12.265   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      11.849   5.070   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      12.526   6.930   0.000  0.00  0.00           O+0
HETATM   68  H   UNK     0       2.516  16.266   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      13.941   1.573   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.104   8.264   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.688   2.500   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.516   8.264   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.136   5.596   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.136   8.264   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      13.029   4.080   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.826  12.265   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.826  17.599   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.206   6.930   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.314   2.036   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.446   4.263   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.136  16.266   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.826  14.932   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      11.756   8.264   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.206   9.597   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.136  10.931   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      10.094   3.952   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.826   9.597   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      11.756   5.596   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.516  10.931   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.136  13.598   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.446   9.597   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   13   37                                                       
CONECT    5   14   40                                                       
CONECT    6   15   41                                                       
CONECT    7   16   42                                                       
CONECT    8   17   43                                                       
CONECT    9   18   44                                                       
CONECT   10    1   21   60   68                                             
CONECT   11    2   38   45                                                  
CONECT   12    3   39   46                                                  
CONECT   13    4   19   47   69                                             
CONECT   14    5   22   48   70                                             
CONECT   15    6   23   49   71                                             
CONECT   16    7   28   50   72                                             
CONECT   17    8   24   61   73                                             
CONECT   18    9   29   62   74                                             
CONECT   19   13   30   38   75                                             
CONECT   20   31   33   39   76                                             
CONECT   21   10   25   51   77                                             
CONECT   22   14   28   52   78                                             
CONECT   23   15   30   53   79                                             
CONECT   24   17   32   54   80                                             
CONECT   25   21   26   55   81                                             
CONECT   26   25   34   56   82                                             
CONECT   27   32   35   57   83                                             
CONECT   28   16   22   63   84                                             
CONECT   29   18   31   64   85                                             
CONECT   30   19   23   66   86                                             
CONECT   31   20   29   65   87                                             
CONECT   32   24   27   67   88                                             
CONECT   33   20   62   63   89                                             
CONECT   34   26   60   65   90                                             
CONECT   35   27   61   64   91                                             
CONECT   36   37   58   59                                                  
CONECT   37    4   36   66   67                                             
CONECT   38   11   19                                                       
CONECT   39   12   20                                                       
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   36                                                            
CONECT   59   36                                                            
CONECT   60   10   34                                                       
CONECT   61   17   35                                                       
CONECT   62   18   33                                                       
CONECT   63   28   33                                                       
CONECT   64   29   35                                                       
CONECT   65   31   34                                                       
CONECT   66   30   37                                                       
CONECT   67   32   37                                                       
CONECT   68   10                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  188    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₂N₂O₂₈

Average Mass

982.8848 Da

Monoisotopic Mass

982.34891 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)[C@@]([H])(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]2([H])O)[C@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@@]1([H])N=C(C)O)[C@@]([H])(O)C=O

InChI Identifier

InChI=1S/C37H62N2O28/c1-10-21(51)25(55)26(56)34(60-10)65-31-20(39-12(3)46)33(63-28(16(50)7-42)22(52)14(48)5-40)62-18(9-44)29(31)64-35-27(57)32(24(54)17(8-43)61-35)67-37(36(58)59)4-13(47)19(38-11(2)45)30(66-37)23(53)15(49)6-41/h7,10,13-35,40-41,43-44,47-57H,4-6,8-9H2,1-3H3,(H,38,45)(H,39,46)(H,58,59)/t10-,13-,14+,15+,16-,17+,18+,19+,20+,21+,22-,23+,24-,25+,26-,27+,28+,29+,30+,31+,32-,33-,34-,35-,37-/m0/s1

InChI Key

HQNBIPWULVCDPY-SZOLRHDZSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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
N-acyl-alpha-hexosamine
Fatty acyl glycoside
C-glucuronide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Ketal
Fatty acyl
Pyran
Oxane
Acetamide
Alpha-hydroxyaldehyde
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
Aldehyde
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	-2.7	ALOGPS
logP	-11	ChemAxon
logS	-0.84	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	489.86 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	204.41 m³·mol⁻¹	ChemAxon
Polarizability	91.15 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

FDB024013

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

53477878

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sialyl Lex tetra (NP0087587)

MOL for NP0087587 (Sialyl Lex tetra)

3D MOL for NP0087587 (Sialyl Lex tetra)

3D SDF for NP0087587 (Sialyl Lex tetra)

3D-SDF for NP0087587 (Sialyl Lex tetra)

PDB for NP0087587 (Sialyl Lex tetra)

3D PDB for NP0087587 (Sialyl Lex tetra)

SMILES for NP0087587 (Sialyl Lex tetra)

INCHI for NP0087587 (Sialyl Lex tetra)

Structure for NP0087587 (Sialyl Lex tetra)

3D Structure for NP0087587 (Sialyl Lex tetra)