NP-MRD: Showing NP-Card for Disialyllacto-N-fucopentaose II (NP0087593)

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Record Information

Version

2.0

Created at

2022-05-11 16:53:56 UTC

Updated at

2022-05-11 16:53:56 UTC

NP-MRD ID

NP0087593

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Disialyllacto-N-fucopentaose II

Description

Disialyllacto-N-fucopentaose II, also known as DSLNFP-ii, belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent. Disialyllacto-N-fucopentaose II is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220482D          

100105  0  0  1  0            999 V2000
   15.9768  -10.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5479  -13.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

187192  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02231220482D          

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M  END
> <DATABASE_ID>
NP0087593

> <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](OC2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[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@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)C1O)C(O)=O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C54H89N3O41/c1-14-30(73)36(79)37(80)48(88-14)93-41-26(13-87-53(51(83)84)5-18(67)27(55-15(2)64)42(96-53)32(75)21(70)8-59)91-47(95-45-34(77)24(11-62)89-49(38(45)81)92-40(23(72)10-61)31(74)20(69)7-58)29(57-17(4)66)44(41)94-50-39(82)46(35(78)25(12-63)90-50)98-54(52(85)86)6-19(68)28(56-16(3)65)43(97-54)33(76)22(71)9-60/h7,14,18-50,59-63,67-82H,5-6,8-13H2,1-4H3,(H,55,64)(H,56,65)(H,57,66)(H,83,84)(H,85,86)/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-,53+,54-/m0/s1

> <INCHI_KEY>
KNWXPODBRXAWBX-PFNBIPCHSA-N

> <FORMULA>
C54H89N3O41

> <MOLECULAR_WEIGHT>
1436.28

> <EXACT_MASS>
1435.497149365

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
135.76194942048883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
26

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

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-14.697296266000002

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.123687686519011

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.515718429001142

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8894382594559263

> <JCHEM_POLAR_SURFACE_AREA>
714.5600000000003

> <JCHEM_REFRACTIVITY>
297.0989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e+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,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-3-{[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-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      29.823 -19.942   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      32.133 -15.941   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      28.284 -17.275   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      34.444 -17.275   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.157 -22.252   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      27.156 -24.562   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      30.593 -13.274   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      25.052 -26.666   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      31.363 -10.400   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      26.950 -14.965   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      27.156 -21.482   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      38.445 -14.965   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      29.823 -26.102   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      39.778 -17.275   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      29.054 -28.976   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      34.444 -14.195   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      37.111 -18.815   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      25.616 -18.815   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      26.743 -10.400   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      22.949 -17.275   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      23.719 -30.516   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      22.949 -14.195   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      32.491 -26.102   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      30.593  -6.399   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      24.076 -24.562   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      22.385 -26.666   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      26.386 -23.228   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      33.261 -11.733   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      38.445 -11.885   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      35.214 -18.608   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      33.674  -9.066   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      31.927 -14.043   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      19.718 -28.206   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      42.446 -18.815   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      35.214  -6.399   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      39.778 -14.195   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      29.054 -30.516   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      25.973  -9.066   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      43.779 -14.965   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      42.446 -12.655   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      46.446 -16.505   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      32.904 -19.942   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      26.386 -30.516   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      28.284  -7.732   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      30.593 -18.608   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.823 -17.275   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.133 -18.608   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.593 -15.941   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.904 -17.275   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.823 -21.482   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.490 -23.792   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      28.490 -22.252   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      29.823 -24.562   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.823 -14.607   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      35.777 -16.505   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.157 -23.792   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.386 -25.896   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      26.950 -16.505   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      26.386 -28.976   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      25.052 -28.206   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      27.720 -26.666   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      30.593 -11.733   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      27.720 -28.206   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      35.777 -14.965   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      37.111 -17.275   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      29.054  -9.066   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      30.593  -9.066   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      29.054 -11.733   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      25.616 -17.275   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      28.284 -10.400   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      37.111 -14.195   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      38.445 -16.505   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      24.282 -16.505   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      23.719 -28.976   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      24.282 -14.965   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      25.616 -14.195   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      32.491 -24.562   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      31.363  -7.732   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      25.616 -24.562   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      34.444 -19.942   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      22.385 -28.206   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      31.927 -12.504   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      37.111 -12.655   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      32.904  -7.732   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      25.616 -12.655   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      41.112 -16.505   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      35.214 -21.276   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      21.051 -28.976   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      27.720 -31.286   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      42.446 -17.275   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      33.674  -6.399   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      41.112 -14.965   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      26.743  -7.732   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      43.779 -16.505   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      27.720 -32.826   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      42.446 -14.195   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      25.973  -6.399   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      45.113 -17.275   0.000  0.00  0.00           C+0
HETATM   99  H   UNK     0      23.919 -27.551   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      31.902  -9.066   0.000  0.00  0.00           H+0
CONECT    1   45   50                                                       
CONECT    2   48   49                                                       
CONECT    3   46   58                                                       
CONECT    4   49   55                                                       
CONECT    5   50   56                                                       
CONECT    6   51   57                                                       
CONECT    7   54   62                                                       
CONECT    8   57   60                                                       
CONECT    9   62   67                                                       
CONECT   10   58   76                                                       
CONECT   11   52                                                            
CONECT   12   71   72                                                       
CONECT   13   53                                                            
CONECT   14   72   86                                                       
CONECT   15   63                                                            
CONECT   16   64                                                            
CONECT   17   65                                                            
CONECT   18   69                                                            
CONECT   19   70                                                            
CONECT   20   73                                                            
CONECT   21   74                                                            
CONECT   22   75                                                            
CONECT   23   77                                                            
CONECT   24   78                                                            
CONECT   25   79                                                            
CONECT   26   81                                                            
CONECT   27   79                                                            
CONECT   28   82                                                            
CONECT   29   83                                                            
CONECT   30   80                                                            
CONECT   31   84                                                            
CONECT   32   82                                                            
CONECT   33   88                                                            
CONECT   34   90                                                            
CONECT   35   91                                                            
CONECT   36   92                                                            
CONECT   37   89                                                            
CONECT   38   93                                                            
CONECT   39   94                                                            
CONECT   40   96                                                            
CONECT   41   98                                                            
CONECT   42   47   80                                                       
CONECT   43   59   89                                                       
CONECT   44   66   93                                                       
CONECT   45    1   46   47                                                  
CONECT   46    3   45   48                                                  
CONECT   47   42   45   49                                                  
CONECT   48    2   46   54                                                  
CONECT   49    2    4   47                                                  
CONECT   50    1    5   52                                                  
CONECT   51    6   52   53                                                  
CONECT   52   11   50   51                                                  
CONECT   53   13   51   56                                                  
CONECT   54    7   48                                                       
CONECT   55    4   64   65                                                  
CONECT   56    5   53   77                                                  
CONECT   57    6    8   61   79                                             
CONECT   58    3   10   69                                                  
CONECT   59   43   60   63                                                  
CONECT   60    8   59   74   99                                             
CONECT   61   57   63                                                       
CONECT   62    7    9   68   82                                             
CONECT   63   15   59   61                                                  
CONECT   64   16   55   71                                                  
CONECT   65   17   55   72                                                  
CONECT   66   44   67   70                                                  
CONECT   67    9   66   78  100                                             
CONECT   68   62   70                                                       
CONECT   69   18   58   73                                                  
CONECT   70   19   66   68                                                  
CONECT   71   12   64   83                                                  
CONECT   72   12   14   65                                                  
CONECT   73   20   69   75                                                  
CONECT   74   21   60   81                                                  
CONECT   75   22   73   76                                                  
CONECT   76   10   75   85                                                  
CONECT   77   23   56                                                       
CONECT   78   24   67   84                                                  
CONECT   79   25   27   57                                                  
CONECT   80   30   42   87                                                  
CONECT   81   26   74   88                                                  
CONECT   82   28   32   62                                                  
CONECT   83   29   71                                                       
CONECT   84   31   78   91                                                  
CONECT   85   76                                                            
CONECT   86   14   90   92                                                  
CONECT   87   80                                                            
CONECT   88   33   81                                                       
CONECT   89   37   43   95                                                  
CONECT   90   34   86   94                                                  
CONECT   91   35   84                                                       
CONECT   92   36   86   96                                                  
CONECT   93   38   44   97                                                  
CONECT   94   39   90   98                                                  
CONECT   95   89                                                            
CONECT   96   40   92                                                       
CONECT   97   93                                                            
CONECT   98   41   94                                                       
CONECT   99   60                                                            
CONECT  100   67                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  210    0
END

View in JSmol

Synonyms

Value	Source
DSLNFP-II	HMDB
Neu5aca2-3galb1-3GLCN(neu5aca2-6)(fuca1-4)acb1-3galb1-4GLC	HMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->3)-beta-D-galactopyranosyl-(1->3)]-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-glucose	HMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->3)-beta-delta-galactopyranosyl-(1->3)]-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-glucose	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,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-[(1-hydroxyethylidene)amino]-3-{[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	HMDB

Chemical Formula

C₅₄H₈₉N₃O₄₁

Average Mass

1436.2800 Da

Monoisotopic Mass

1435.49715 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,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-3-{[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-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](OC2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[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@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)C1O)C(O)=O)[C@H](O)[C@H](O)CO

InChI Identifier

InChI=1S/C54H89N3O41/c1-14-30(73)36(79)37(80)48(88-14)93-41-26(13-87-53(51(83)84)5-18(67)27(55-15(2)64)42(96-53)32(75)21(70)8-59)91-47(95-45-34(77)24(11-62)89-49(38(45)81)92-40(23(72)10-61)31(74)20(69)7-58)29(57-17(4)66)44(41)94-50-39(82)46(35(78)25(12-63)90-50)98-54(52(85)86)6-19(68)28(56-16(3)65)43(97-54)33(76)22(71)9-60/h7,14,18-50,59-63,67-82H,5-6,8-13H2,1-4H3,(H,55,64)(H,56,65)(H,57,66)(H,83,84)(H,85,86)/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-,53+,54-/m0/s1

InChI Key

KNWXPODBRXAWBX-PFNBIPCHSA-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
Fatty acyl glycoside
N-acyl-alpha-hexosamine
C-glucuronide
Alkyl glycoside
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Beta-hydroxy aldehyde
Dicarboxylic acid or derivatives
Fatty acyl
Pyran
Oxane
Acetamide
Alpha-hydroxyaldehyde
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Hemiacetal
Polyol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Aldehyde
Organic nitrogen compound
Organopnictogen compound
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	-15	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Acidic)	2.52	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	26	ChemAxon
Polar Surface Area	714.56 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	297.1 m³·mol⁻¹	ChemAxon
Polarizability	135.76 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

HMDB0006676

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB024022

KNApSAcK ID

Not Available

Chemspider ID

17216400

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22833676

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Disialyllacto-N-fucopentaose II (NP0087593)

MOL for NP0087593 (Disialyllacto-N-fucopentaose II)

3D MOL for NP0087593 (Disialyllacto-N-fucopentaose II)

3D SDF for NP0087593 (Disialyllacto-N-fucopentaose II)

3D-SDF for NP0087593 (Disialyllacto-N-fucopentaose II)

PDB for NP0087593 (Disialyllacto-N-fucopentaose II)

3D PDB for NP0087593 (Disialyllacto-N-fucopentaose II)

SMILES for NP0087593 (Disialyllacto-N-fucopentaose II)

INCHI for NP0087593 (Disialyllacto-N-fucopentaose II)

Structure for NP0087593 (Disialyllacto-N-fucopentaose II)

3D Structure for NP0087593 (Disialyllacto-N-fucopentaose II)