NP-MRD: Showing NP-Card for Difucosyllacto-N-hexaose (NP0087598)

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Record Information

Version

2.0

Created at

2022-05-11 16:54:04 UTC

Updated at

2022-05-11 16:54:04 UTC

NP-MRD ID

NP0087598

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Difucosyllacto-N-hexaose

Description

Difucosyllacto-N-hexaose belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Their compositions are largely dependent on the blood type of the lactating mother. Difucosyllacto-N-hexaose is an extremely weak basic (essentially neutral) compound (based on its pKa). Difucosyllacto-N-hexaose is an octasaccharide antigen isolated from human milk. Human colostrum is known to be important for the protection of infants against infection by pathogenic microorganisms. Human milk contains numerous oligosaccharides.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220482D          

 93100  0  0  1  0            999 V2000
   18.3843   -8.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8133   -8.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2409  -13.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 45  1  0  0  0  0
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M  END

     RDKit          3D

181188  0  0  0  0  0  0  0  0999 V2000
    3.0252    0.0091   -4.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231220482D          

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M  END
> <DATABASE_ID>
NP0087598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[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/C52H88N2O39/c1-11-23(62)28(67)34(73)48(80-11)89-41-19(9-59)86-47(22(54-14(4)61)43(41)92-51-37(76)31(70)26(65)16(6-56)84-51)93-44-27(66)20(87-52(38(44)77)88-39-17(7-57)82-45(78)33(72)32(39)71)10-79-46-21(53-13(3)60)42(91-49-35(74)29(68)24(63)12(2)81-49)40(18(8-58)85-46)90-50-36(75)30(69)25(64)15(5-55)83-50/h11-12,15-52,55-59,62-78H,5-10H2,1-4H3,(H,53,60)(H,54,61)/t11-,12-,15-,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+,45?,46-,47+,48-,49-,50+,51+,52+/m1/s1

> <INCHI_KEY>
SUSQQDGHFAOUBW-PVLJGHBYSA-N

> <FORMULA>
C52H88N2O39

> <MOLECULAR_WEIGHT>
1365.2451

> <EXACT_MASS>
1364.496421084

> <JCHEM_ACCEPTOR_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
129.66159214944545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-2-({[(2R,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-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-13.810639191666663

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.547541656012532

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.079910177691767

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947516990657543

> <JCHEM_POLAR_SURFACE_AREA>
641.7100000000003

> <JCHEM_REFRACTIVITY>
281.93169999999975

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-2-({[(2R,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-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide

> <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      34.317 -16.240   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      36.985 -16.240   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      36.985 -11.620   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      39.652 -13.160   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      34.317 -20.860   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.316 -24.710   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      31.650 -22.400   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      26.315 -22.400   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      36.985 -20.860   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      26.315 -25.480   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      31.650 -17.780   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      34.675 -10.286   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      36.985 -17.780   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      40.986 -15.470   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      23.809 -23.313   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      27.649 -27.790   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      35.651 -24.710   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      39.652 -17.780   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      38.525  -8.953   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      42.319 -11.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      36.985  -6.285   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      30.316 -27.790   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      44.987 -13.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      33.905  -6.285   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      39.652 -22.400   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      25.262 -19.506   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      23.648 -27.020   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      44.987 -16.240   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      22.229 -18.971   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      23.648 -30.100   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      39.652 -25.480   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      20.249 -21.330   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      26.315 -31.640   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      36.985 -27.020   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      32.984 -15.470   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      31.595  -7.619   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      32.984 -23.170   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      27.649 -18.550   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      28.983 -31.640   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      34.317 -13.160   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      28.983 -20.860   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      36.985 -13.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      35.651 -13.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      38.319 -13.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      35.651 -15.470   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      34.317 -17.780   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      38.319 -15.470   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.984 -18.550   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.984 -20.090   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.651 -18.550   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      27.649 -23.170   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      28.983 -22.400   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      27.649 -24.710   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      35.651 -20.090   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.316 -23.170   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.983 -25.480   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      31.650 -20.860   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      36.215 -10.287   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      40.986 -13.930   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      39.652 -16.240   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      36.985 -22.400   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      36.985  -8.953   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      42.319 -13.160   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      24.799 -22.133   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      26.315 -27.020   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      36.215  -7.619   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      28.983 -27.020   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      43.653 -13.930   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      34.675  -7.619   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      38.319 -23.170   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      33.905  -8.953   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      35.651 -23.170   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      24.272 -20.686   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      24.982 -27.790   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      43.653 -15.470   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      42.319 -16.240   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      22.755 -20.418   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      24.982 -29.330   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      38.319 -24.710   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      21.766 -21.598   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      26.315 -30.100   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      22.292 -23.045   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      27.649 -29.330   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      32.984 -13.930   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      36.985 -25.480   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      32.365  -8.953   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      34.317 -22.400   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      27.649 -20.090   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      42.319 -17.780   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      28.983 -30.100   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      21.302 -24.225   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      31.650 -13.160   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      26.315 -20.860   0.000  0.00  0.00           C+0
CONECT    1   45   46                                                       
CONECT    2   45   47                                                       
CONECT    3   42   58                                                       
CONECT    4   44   59                                                       
CONECT    5   49   54                                                       
CONECT    6   55   56                                                       
CONECT    7   55   57                                                       
CONECT    8   51   64                                                       
CONECT    9   54   61                                                       
CONECT   10   53   65                                                       
CONECT   11   48                                                            
CONECT   12   58   71                                                       
CONECT   13   50                                                            
CONECT   14   59   76                                                       
CONECT   15   64   82                                                       
CONECT   16   65   83                                                       
CONECT   17   72   85                                                       
CONECT   18   60                                                            
CONECT   19   62                                                            
CONECT   20   63                                                            
CONECT   21   66                                                            
CONECT   22   67                                                            
CONECT   23   68                                                            
CONECT   24   69                                                            
CONECT   25   70                                                            
CONECT   26   73                                                            
CONECT   27   74                                                            
CONECT   28   75                                                            
CONECT   29   77                                                            
CONECT   30   78                                                            
CONECT   31   79                                                            
CONECT   32   80                                                            
CONECT   33   81                                                            
CONECT   34   85                                                            
CONECT   35   84                                                            
CONECT   36   86                                                            
CONECT   37   87                                                            
CONECT   38   88                                                            
CONECT   39   90                                                            
CONECT   40   43   84                                                       
CONECT   41   52   88                                                       
CONECT   42    3   43   44                                                  
CONECT   43   40   42   45                                                  
CONECT   44    4   42   47                                                  
CONECT   45    1    2   43                                                  
CONECT   46    1   48   50                                                  
CONECT   47    2   44   60                                                  
CONECT   48   11   46   49                                                  
CONECT   49    5   48   57                                                  
CONECT   50   13   46   54                                                  
CONECT   51    8   52   53                                                  
CONECT   52   41   51   55                                                  
CONECT   53   10   51   56                                                  
CONECT   54    5    9   50                                                  
CONECT   55    6    7   52                                                  
CONECT   56    6   53   67                                                  
CONECT   57    7   49                                                       
CONECT   58    3   12   62                                                  
CONECT   59    4   14   63                                                  
CONECT   60   18   47                                                       
CONECT   61    9   70   72                                                  
CONECT   62   19   58   66                                                  
CONECT   63   20   59   68                                                  
CONECT   64    8   15   73                                                  
CONECT   65   10   16   74                                                  
CONECT   66   21   62   69                                                  
CONECT   67   22   56                                                       
CONECT   68   23   63   75                                                  
CONECT   69   24   66   71                                                  
CONECT   70   25   61   79                                                  
CONECT   71   12   69   86                                                  
CONECT   72   17   61   87                                                  
CONECT   73   26   64   77                                                  
CONECT   74   27   65   78                                                  
CONECT   75   28   68   76                                                  
CONECT   76   14   75   89                                                  
CONECT   77   29   73   80                                                  
CONECT   78   30   74   81                                                  
CONECT   79   31   70   85                                                  
CONECT   80   32   77   82                                                  
CONECT   81   33   78   83                                                  
CONECT   82   15   80   91                                                  
CONECT   83   16   81   90                                                  
CONECT   84   35   40   92                                                  
CONECT   85   17   34   79                                                  
CONECT   86   36   71                                                       
CONECT   87   37   72                                                       
CONECT   88   38   41   93                                                  
CONECT   89   76                                                            
CONECT   90   39   83                                                       
CONECT   91   82                                                            
CONECT   92   84                                                            
CONECT   93   88                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  200    0
END

View in JSmol

Synonyms

Value	Source
2-Propenyl O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)]-O-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	HMDB
2-Propenyl O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-delta-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-delta-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)]-O-beta-delta-galactopyranosyl-(1->4)-beta-delta-glucopyranoside	HMDB
N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-4-{[(2S,3R,4R,5S,6R)-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]ethanimidate	HMDB
Difucosyllacto-N-hexaose	MeSH

Chemical Formula

C₅₂H₈₈N₂O₃₉

Average Mass

1365.2451 Da

Monoisotopic Mass

1364.49642 Da

IUPAC Name

N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-2-({[(2R,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-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[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/C52H88N2O39/c1-11-23(62)28(67)34(73)48(80-11)89-41-19(9-59)86-47(22(54-14(4)61)43(41)92-51-37(76)31(70)26(65)16(6-56)84-51)93-44-27(66)20(87-52(38(44)77)88-39-17(7-57)82-45(78)33(72)32(39)71)10-79-46-21(53-13(3)60)42(91-49-35(74)29(68)24(63)12(2)81-49)40(18(8-58)85-46)90-50-36(75)30(69)25(64)15(5-55)83-50/h11-12,15-52,55-59,62-78H,5-10H2,1-4H3,(H,53,60)(H,54,61)/t11-,12-,15-,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+,45?,46-,47+,48-,49-,50+,51+,52+/m1/s1

InChI Key

SUSQQDGHFAOUBW-PVLJGHBYSA-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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Oxane
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Polyol
Organopnictogen compound
Primary alcohol
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
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	-1.8	ALOGPS
logP	-14	ChemAxon
logS	-0.88	ALOGPS
pKa (Strongest Acidic)	11.08	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	39	ChemAxon
Hydrogen Donor Count	24	ChemAxon
Polar Surface Area	641.71 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	281.93 m³·mol⁻¹	ChemAxon
Polarizability	129.66 Å³	ChemAxon
Number of Rings	8	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

HMDB0006694

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB024027

KNApSAcK ID

Not Available

Chemspider ID

8139457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9963863

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Difucosyllacto-N-hexaose (NP0087598)

MOL for NP0087598 (Difucosyllacto-N-hexaose)

3D MOL for NP0087598 (Difucosyllacto-N-hexaose)

3D SDF for NP0087598 (Difucosyllacto-N-hexaose)

3D-SDF for NP0087598 (Difucosyllacto-N-hexaose)

PDB for NP0087598 (Difucosyllacto-N-hexaose)

3D PDB for NP0087598 (Difucosyllacto-N-hexaose)

SMILES for NP0087598 (Difucosyllacto-N-hexaose)

INCHI for NP0087598 (Difucosyllacto-N-hexaose)

Structure for NP0087598 (Difucosyllacto-N-hexaose)

3D Structure for NP0087598 (Difucosyllacto-N-hexaose)