NP-MRD: Showing NP-Card for Disialyllacto-N-tetraose (NP0087566)

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Record Information

Version

1.0

Created at

2022-05-11 16:53:12 UTC

Updated at

2022-05-11 16:53:13 UTC

NP-MRD ID

NP0087566

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Disialyllacto-N-tetraose

Description

Disialyllacto-N-tetraose belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent. It was first documented in 1969 (PMID: 5363606). Disialyllacto-N-tetraose is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 10683228) (PMID: 809156) (PMID: 1000529) (PMID: 3421714).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220442D          

 90 95  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv0541 02231220442D          

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M  END
> <DATABASE_ID>
NP0087566

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H79N3O37/c1-12(57)49-23-15(60)4-47(45(74)75,86-37(23)26(64)17(62)6-52)78-11-22-30(68)36(25(51-14(3)59)42(82-22)85-39-28(66)19(8-54)80-43(33(39)71)83-35-21(10-56)79-41(73)32(70)31(35)69)84-44-34(72)40(29(67)20(9-55)81-44)88-48(46(76)77)5-16(61)24(50-13(2)58)38(87-48)27(65)18(63)7-53/h15-44,52-56,60-73H,4-11H2,1-3H3,(H,49,57)(H,50,58)(H,51,59)(H,74,75)(H,76,77)/t15-,16-,17+,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-,47+,48-/m0/s1

> <INCHI_KEY>
FCIROHDMPFOSFG-LAVSNGQLSA-N

> <FORMULA>
C48H79N3O37

> <MOLECULAR_WEIGHT>
1290.1388

> <EXACT_MASS>
1289.439240557

> <JCHEM_ACCEPTOR_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
122.4807496249737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-13.337549241999998

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1663473271126232

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.564226676563846

> <JCHEM_PKA_STRONGEST_BASIC>
-3.944508597895246

> <JCHEM_POLAR_SURFACE_AREA>
647.8000000000002

> <JCHEM_REFRACTIVITY>
264.8071999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      25.904 -18.743   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      29.905 -16.433   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      31.238 -18.743   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      20.569 -18.743   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      24.570 -16.433   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      18.465 -20.847   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      29.905 -13.353   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      25.904 -15.663   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      28.365 -11.813   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      35.858 -18.743   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      35.858 -21.410   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      23.236 -20.283   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      20.569 -15.663   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      22.466 -23.157   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      32.778 -21.410   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      32.778 -16.075   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      30.675  -7.812   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      17.132 -24.697   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      39.708 -20.077   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      21.903 -13.353   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      25.285 -11.813   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      15.798 -20.847   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      37.399 -16.075   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      37.399 -24.078   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      17.489 -18.743   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      19.799 -17.409   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      25.285  -7.605   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      40.478 -24.078   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      29.905 -22.593   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      32.572 -11.813   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      31.238 -14.123   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      42.018 -21.410   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.130 -22.387   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      38.169 -17.409   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      22.466 -24.697   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      22.975  -7.812   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      29.905  -6.478   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      28.571 -20.283   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      19.799 -24.697   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      27.595  -7.812   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      27.237 -17.973   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.571 -18.743   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.237 -16.433   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.905 -17.973   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.571 -15.663   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.903 -17.973   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      24.570 -17.973   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.236 -18.743   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.778 -18.743   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.903 -16.433   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.799 -20.077   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      23.236 -15.663   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.799 -23.157   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.465 -22.387   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.133 -20.847   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      21.133 -22.387   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      28.571 -14.123   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      33.548 -20.077   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      33.548 -17.409   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      29.905 -11.813   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      35.088 -20.077   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      35.088 -17.409   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      28.365  -9.146   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      27.595 -10.479   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      30.675 -10.479   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      29.905  -9.146   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      17.132 -23.157   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      23.236 -14.123   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      37.399 -21.410   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      26.055 -10.479   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      19.029 -18.743   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      15.798 -22.387   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      35.858 -16.075   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      38.169 -22.744   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      38.169 -20.077   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      29.905 -21.053   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      31.238 -12.583   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      25.285  -9.146   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      39.708 -22.744   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      40.478 -21.410   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      14.464 -23.157   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      21.133 -25.467   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      37.399 -18.743   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      31.238 -20.283   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      23.745  -9.146   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      28.365  -6.478   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      21.133 -27.007   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      27.595  -5.144   0.000  0.00  0.00           C+0
HETATM   89  H   UNK     0      17.398 -21.771   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      26.979 -11.546   0.000  0.00  0.00           H+0
CONECT    1   41   47                                                       
CONECT    2   44   45                                                       
CONECT    3   44   49                                                       
CONECT    4   46   51                                                       
CONECT    5   47   52                                                       
CONECT    6   51   54                                                       
CONECT    7   57   60                                                       
CONECT    8   43                                                            
CONECT    9   60   64                                                       
CONECT   10   61   62                                                       
CONECT   11   61   69                                                       
CONECT   12   48                                                            
CONECT   13   50                                                            
CONECT   14   56                                                            
CONECT   15   58                                                            
CONECT   16   59                                                            
CONECT   17   66                                                            
CONECT   18   67                                                            
CONECT   19   75   80                                                       
CONECT   20   68                                                            
CONECT   21   70                                                            
CONECT   22   72                                                            
CONECT   23   73                                                            
CONECT   24   74                                                            
CONECT   25   71                                                            
CONECT   26   71                                                            
CONECT   27   78                                                            
CONECT   28   79                                                            
CONECT   29   76                                                            
CONECT   30   77                                                            
CONECT   31   77                                                            
CONECT   32   80                                                            
CONECT   33   81                                                            
CONECT   34   83                                                            
CONECT   35   82                                                            
CONECT   36   85                                                            
CONECT   37   86                                                            
CONECT   38   42   76                                                       
CONECT   39   53   82                                                       
CONECT   40   63   86                                                       
CONECT   41    1   42   43                                                  
CONECT   42   38   41   44                                                  
CONECT   43    8   41   45                                                  
CONECT   44    2    3   42                                                  
CONECT   45    2   43   57                                                  
CONECT   46    4   48   50                                                  
CONECT   47    1    5   48                                                  
CONECT   48   12   46   47                                                  
CONECT   49    3   58   59                                                  
CONECT   50   13   46   52                                                  
CONECT   51    4    6   55   71                                             
CONECT   52    5   50   68                                                  
CONECT   53   39   54   56                                                  
CONECT   54    6   53   67   89                                             
CONECT   55   51   56                                                       
CONECT   56   14   53   55                                                  
CONECT   57    7   45                                                       
CONECT   58   15   49   61                                                  
CONECT   59   16   49   62                                                  
CONECT   60    7    9   65   77                                             
CONECT   61   10   11   58                                                  
CONECT   62   10   59   73                                                  
CONECT   63   40   64   66                                                  
CONECT   64    9   63   70   90                                             
CONECT   65   60   66                                                       
CONECT   66   17   63   65                                                  
CONECT   67   18   54   72                                                  
CONECT   68   20   52                                                       
CONECT   69   11   74   75                                                  
CONECT   70   21   64   78                                                  
CONECT   71   25   26   51                                                  
CONECT   72   22   67   81                                                  
CONECT   73   23   62                                                       
CONECT   74   24   69   79                                                  
CONECT   75   19   69   83                                                  
CONECT   76   29   38   84                                                  
CONECT   77   30   31   60                                                  
CONECT   78   27   70   85                                                  
CONECT   79   28   74   80                                                  
CONECT   80   19   32   79                                                  
CONECT   81   33   72                                                       
CONECT   82   35   39   87                                                  
CONECT   83   34   75                                                       
CONECT   84   76                                                            
CONECT   85   36   78                                                       
CONECT   86   37   40   88                                                  
CONECT   87   82                                                            
CONECT   88   86                                                            
CONECT   89   54                                                            
CONECT   90   64                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  190    0
END

View in JSmol

Synonyms

Value	Source
Di-N-acetylneuraminosyllacto-N-tetraose	HMDB
NeuAc-alpha-(2-3)-gal-beta-(1-3)-neuac-alpha-(2-6)-glcnac-beta-(1-3)-gal-beta-(1-4)-GLC	HMDB
(2R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-3-hydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl]methoxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	HMDB
Disialyllacto-N-tetraose	MeSH

Chemical Formula

C₄₈H₇₉N₃O₃₇

Average Mass

1290.1388 Da

Monoisotopic Mass

1289.43924 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C48H79N3O37/c1-12(57)49-23-15(60)4-47(45(74)75,86-37(23)26(64)17(62)6-52)78-11-22-30(68)36(25(51-14(3)59)42(82-22)85-39-28(66)19(8-54)80-43(33(39)71)83-35-21(10-56)79-41(73)32(70)31(35)69)84-44-34(72)40(29(67)20(9-55)81-44)88-48(46(76)77)5-16(61)24(50-13(2)58)38(87-48)27(65)18(63)7-53/h15-44,52-56,60-73H,4-11H2,1-3H3,(H,49,57)(H,50,58)(H,51,59)(H,74,75)(H,76,77)/t15-,16-,17+,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-,47+,48-/m0/s1

InChI Key

FCIROHDMPFOSFG-LAVSNGQLSA-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
C-glucuronide
Glycosyl compound
C-glycosyl compound
O-glycosyl compound
Ketal
Dicarboxylic acid or derivatives
Pyran
Oxane
Acetamide
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Primary alcohol
Carbonyl group
Organonitrogen 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	-2.6	ALOGPS
logP	-13	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Acidic)	2.56	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	37	ChemAxon
Hydrogen Donor Count	24	ChemAxon
Polar Surface Area	647.8 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	264.81 m³·mol⁻¹	ChemAxon
Polarizability	122.48 Å³	ChemAxon
Number of Rings	6	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

HMDB0006594

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023991

KNApSAcK ID

Not Available

Chemspider ID

2342164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3085216

PDB ID

Not Available

ChEBI ID

89907

Good Scents ID

Not Available

References

General References

Shen Z, Warren CD, Newburg DS: High-performance capillary electrophoresis of sialylated oligosaccharides of human milk. Anal Biochem. 2000 Mar 1;279(1):37-45. doi: 10.1006/abio.1999.4448. [PubMed:10683228 ]
Lemonnier M, Fournet B, Bourrillon R: [Isolation and chemical characterization of a new sialyloligosaccharide in the urine of pregnant women]. C R Acad Hebd Seances Acad Sci D. 1975 Jun 16;280(23):2705-7. [PubMed:809156 ]
Koseki M, Tsurumi K: The isolation and characterization of a new sialic acid-containing oligosaccharide from human colostrum. Fukushima J Med Sci. 1969 May;15(3):79-83. [PubMed:5363606 ]
Lemonnier M, Bourrillon R: Characterization and structure of a sialic acid-containing hexasaccharide isolated from human pregnancy urine. Carbohydr Res. 1976 Oct;51(1):99-106. doi: 10.1016/s0008-6215(00)84039-2. [PubMed:1000529 ]
Sabharwal H, Nilsson B, Gronberg G, Chester MA, Dakour J, Sjoblad S, Lundblad A: Oligosaccharides from feces of preterm infants fed on breast milk. Arch Biochem Biophys. 1988 Sep;265(2):390-406. doi: 10.1016/0003-9861(88)90142-7. [PubMed:3421714 ]

Showing NP-Card for Disialyllacto-N-tetraose (NP0087566)

MOL for NP0087566 (Disialyllacto-N-tetraose)

3D MOL for NP0087566 (Disialyllacto-N-tetraose)

3D SDF for NP0087566 (Disialyllacto-N-tetraose)

3D-SDF for NP0087566 (Disialyllacto-N-tetraose)

PDB for NP0087566 (Disialyllacto-N-tetraose)

3D PDB for NP0087566 (Disialyllacto-N-tetraose)

SMILES for NP0087566 (Disialyllacto-N-tetraose)

INCHI for NP0087566 (Disialyllacto-N-tetraose)

Structure for NP0087566 (Disialyllacto-N-tetraose)

3D Structure for NP0087566 (Disialyllacto-N-tetraose)