NP-MRD: Showing NP-Card for Difucosyllacto-N-hexaose a (NP0087585)

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Record Information

Version

2.0

Created at

2022-05-11 16:53:43 UTC

Updated at

2022-05-11 16:53:43 UTC

NP-MRD ID

NP0087585

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Difucosyllacto-N-hexaose a

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921282D          

132138  0  0  1  0            999 V2000
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M  END

     RDKit          3D

181187  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652305221921282D          

132138  0  0  1  0            999 V2000
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 51131  1  1  0  0  0
 52132  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0087585

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H88N2O39/c1-12-39(87-48-23(53-14(3)61)42(29(69)20(9-59)82-48)90-52-44(34(74)28(68)19(8-58)84-52)92-49-36(76)31(71)25(65)13(2)81-49)30(70)22(86-46(12)88-40(17(64)6-56)26(66)16(63)5-55)11-80-47-24(54-15(4)62)43(91-51-38(78)33(73)35(75)45(79)93-51)41(21(10-60)85-47)89-50-37(77)32(72)27(67)18(7-57)83-50/h5,12-13,16-52,56-60,63-79H,6-11H2,1-4H3,(H,53,61)(H,54,62)/t12-,13+,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>
OAXMVFUPLMUHGJ-AHOWPFSISA-N

> <FORMULA>
C52H88N2O39

> <MOLECULAR_WEIGHT>
1365.2451

> <EXACT_MASS>
1364.496421084

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
181

> <JCHEM_AVERAGE_POLARIZABILITY>
128.91658639840895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,5S,6R)-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[(2R,3R,4R,5R,6S)-3-hydroxy-2-({[(2R,3R,4R,5S,6R)-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-5-methyl-6-{[(2R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-12.313261317666665

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.758205283915749

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.151766576791701

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8894371777045125

> <JCHEM_POLAR_SURFACE_AREA>
656.5300000000004

> <JCHEM_REFRACTIVITY>
284.1209000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dflnh a

> <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      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      10.669   9.240   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   55  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      18.672   9.240   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      12.003  11.550   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      14.044  -3.717   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      13.337  20.020   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      18.672  13.860   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      10.669  18.480   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      16.004  15.400   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      14.670  16.170   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      16.004  10.780   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      13.337  13.860   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   94  H   UNK     0      12.003   5.390   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      14.670  19.250   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      16.004  -1.540   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      13.337  -1.540   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      18.672  12.320   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      16.004   7.700   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0       8.002   3.080   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      12.003  10.010   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      12.003  19.250   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      14.670   0.770   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.667  -1.540   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      17.338  14.630   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      14.670  10.010   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0       9.336   5.390   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      13.337  16.940   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.334  -3.850   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0       9.336  -8.470   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0      14.670  14.630   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0      10.669  -6.160   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      10.669  16.940   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0      10.669   3.080   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0      12.003   0.770   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0      13.337   7.700   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM  124  H   UNK     0      16.004  12.320   0.000  0.00  0.00           H+0
HETATM  125  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0      13.337   3.080   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0      10.669   7.700   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0      12.003  14.630   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM  131  H   UNK     0       5.898  -4.056   0.000  0.00  0.00           H+0
HETATM  132  H   UNK     0      13.337  12.320   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5   16   55                                                       
CONECT    6   17   56                                                       
CONECT    7   18   57                                                       
CONECT    8   19   58                                                       
CONECT    9   20   59                                                       
CONECT   10   21   60                                                       
CONECT   11   22   80                                                       
CONECT   12    1   39   46   94                                             
CONECT   13    2   25   81   95                                             
CONECT   14    3   53   61                                                  
CONECT   15    4   54   62                                                  
CONECT   16    5   26   63   96                                             
CONECT   17    6   40   64   97                                             
CONECT   18    7   27   83   98                                             
CONECT   19    8   28   84   99                                             
CONECT   20    9   29   82  100                                             
CONECT   21   10   41   85  101                                             
CONECT   22   11   30   86  102                                             
CONECT   23   42   48   53  103                                             
CONECT   24   43   47   54  104                                             
CONECT   25   13   31   65  105                                             
CONECT   26   16   40   66  106                                             
CONECT   27   18   32   67  107                                             
CONECT   28   19   34   68  108                                             
CONECT   29   20   42   69  109                                             
CONECT   30   22   39   70  110                                             
CONECT   31   25   36   71  111                                             
CONECT   32   27   37   72  112                                             
CONECT   33   35   38   73  113                                             
CONECT   34   28   44   74  114                                             
CONECT   35   33   45   75  115                                             
CONECT   36   31   49   76  116                                             
CONECT   37   32   50   77  117                                             
CONECT   38   33   51   78  118                                             
CONECT   39   12   30   87  119                                             
CONECT   40   17   26   88  120                                             
CONECT   41   21   43   89  121                                             
CONECT   42   23   29   90  122                                             
CONECT   43   24   41   91  123                                             
CONECT   44   34   52   92  124                                             
CONECT   45   35   79   93  125                                             
CONECT   46   12   86   88  126                                             
CONECT   47   24   80   85  127                                             
CONECT   48   23   82   87  128                                             
CONECT   49   36   81   92  129                                             
CONECT   50   37   83   89  130                                             
CONECT   51   38   91   93  131                                             
CONECT   52   44   84   90  132                                             
CONECT   53   14   23                                                       
CONECT   54   15   24                                                       
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
CONECT   79   45                                                            
CONECT   80   11   47                                                       
CONECT   81   13   49                                                       
CONECT   82   20   48                                                       
CONECT   83   18   50                                                       
CONECT   84   19   52                                                       
CONECT   85   21   47                                                       
CONECT   86   22   46                                                       
CONECT   87   39   48                                                       
CONECT   88   40   46                                                       
CONECT   89   41   50                                                       
CONECT   90   42   52                                                       
CONECT   91   43   51                                                       
CONECT   92   44   49                                                       
CONECT   93   45   51                                                       
CONECT   94   12                                                            
CONECT   95   13                                                            
CONECT   96   16                                                            
CONECT   97   17                                                            
CONECT   98   18                                                            
CONECT   99   19                                                            
CONECT  100   20                                                            
CONECT  101   21                                                            
CONECT  102   22                                                            
CONECT  103   23                                                            
CONECT  104   24                                                            
CONECT  105   25                                                            
CONECT  106   26                                                            
CONECT  107   27                                                            
CONECT  108   28                                                            
CONECT  109   29                                                            
CONECT  110   30                                                            
CONECT  111   31                                                            
CONECT  112   32                                                            
CONECT  113   33                                                            
CONECT  114   34                                                            
CONECT  115   35                                                            
CONECT  116   36                                                            
CONECT  117   37                                                            
CONECT  118   38                                                            
CONECT  119   39                                                            
CONECT  120   40                                                            
CONECT  121   41                                                            
CONECT  122   42                                                            
CONECT  123   43                                                            
CONECT  124   44                                                            
CONECT  125   45                                                            
CONECT  126   46                                                            
CONECT  127   47                                                            
CONECT  128   48                                                            
CONECT  129   49                                                            
CONECT  130   50                                                            
CONECT  131   51                                                            
CONECT  132   52                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  276    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₂H₈₈N₂O₃₉

Average Mass

1365.2451 Da

Monoisotopic Mass

1364.49642 Da

IUPAC Name

N-[(2R,3R,5S,6R)-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[(2R,3R,4R,5R,6S)-3-hydroxy-2-({[(2R,3R,4R,5S,6R)-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-5-methyl-6-{[(2R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

Traditional Name

dflnh a

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C52H88N2O39/c1-12-39(87-48-23(53-14(3)61)42(29(69)20(9-59)82-48)90-52-44(34(74)28(68)19(8-58)84-52)92-49-36(76)31(71)25(65)13(2)81-49)30(70)22(86-46(12)88-40(17(64)6-56)26(66)16(63)5-55)11-80-47-24(54-15(4)62)43(91-51-38(78)33(73)35(75)45(79)93-51)41(21(10-60)85-47)89-50-37(77)32(72)27(67)18(7-57)83-50/h5,12-13,16-52,56-60,63-79H,6-11H2,1-4H3,(H,53,61)(H,54,62)/t12-,13+,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

OAXMVFUPLMUHGJ-AHOWPFSISA-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
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Beta-hydroxy aldehyde
Acetamide
Alpha-hydroxyaldehyde
Secondary carboxylic acid amide
Secondary alcohol
Hemiacetal
Carboxamide group
Oxacycle
Organoheterocyclic compound
Polyol
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	-1.9	ALOGPS
logP	-12	ChemAxon
logS	-0.73	ALOGPS
pKa (Strongest Acidic)	5.15	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	24	ChemAxon
Polar Surface Area	656.53 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	284.12 m³·mol⁻¹	ChemAxon
Polarizability	128.92 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB024011

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

53477877

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Difucosyllacto-N-hexaose a (NP0087585)

MOL for NP0087585 (Difucosyllacto-N-hexaose a)

3D MOL for NP0087585 (Difucosyllacto-N-hexaose a)

3D SDF for NP0087585 (Difucosyllacto-N-hexaose a)

3D-SDF for NP0087585 (Difucosyllacto-N-hexaose a)

PDB for NP0087585 (Difucosyllacto-N-hexaose a)

3D PDB for NP0087585 (Difucosyllacto-N-hexaose a)

SMILES for NP0087585 (Difucosyllacto-N-hexaose a)

INCHI for NP0087585 (Difucosyllacto-N-hexaose a)

Structure for NP0087585 (Difucosyllacto-N-hexaose a)

3D Structure for NP0087585 (Difucosyllacto-N-hexaose a)