NP-MRD: Showing NP-Card for p-Lacto-N-octaose (NP0087597)

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Record Information

Version

2.0

Created at

2022-05-11 16:54:02 UTC

Updated at

2022-05-11 16:54:02 UTC

NP-MRD ID

NP0087597

Secondary Accession Numbers

None

Natural Product Identification

Common Name

p-Lacto-N-octaose

Description

P-Lacto-N-octaose 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. P-Lacto-N-octaose is an extremely weak basic (essentially neutral) compound (based on its pKa). Para-Lacto-N-octaose is a core octasaccharide of human milk determined by a combination of proton NMR spectroscopy and fast-atom-bombardment mass spectrometry.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 06301311522D          

 98104  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv0541 06301311522D          

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M  END
> <DATABASE_ID>
NP0087597

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[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]1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H91N3O41/c1-13(67)55-25-34(78)42(23(11-65)90-48(25)96-45-31(75)20(8-62)87-52(38(45)82)92-41(17(71)5-59)28(72)16(70)4-58)93-53-39(83)46(32(76)21(9-63)88-53)97-49-26(56-14(2)68)35(79)43(24(12-66)91-49)94-54-40(84)47(33(77)22(10-64)89-54)98-50-27(57-15(3)69)44(30(74)19(7-61)85-50)95-51-37(81)36(80)29(73)18(6-60)86-51/h4,16-54,59-66,70-84H,5-12H2,1-3H3,(H,55,67)(H,56,68)(H,57,69)/t16-,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-,53?,54-/m0/s1

> <INCHI_KEY>
JUJZVMYPNJNART-ZPNUIHFXSA-N

> <FORMULA>
C54H91N3O41

> <MOLECULAR_WEIGHT>
1438.2958

> <EXACT_MASS>
1437.512799429

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
139.8560207221406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
26

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-16.82831566366666

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.604197075014543

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.232407415529273

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947662560608472

> <JCHEM_POLAR_SURFACE_AREA>
698.8800000000003

> <JCHEM_REFRACTIVITY>
297.54260000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  O   UNK     0      39.794  -8.558   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      39.794 -10.098   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.125 -10.868   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      42.457 -10.098   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.457  -8.558   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      41.125  -7.788   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      38.463 -10.868   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      37.126 -10.098   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.126  -8.558   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.794  -7.788   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      34.457  -8.558   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      34.457 -10.098   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.794 -10.868   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      33.121 -10.868   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      31.789 -10.098   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.789  -8.558   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.452  -7.788   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      29.121  -8.558   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      29.121 -10.098   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.452 -10.868   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      27.784 -10.868   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      26.447 -10.098   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.447  -8.558   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.116  -7.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.779  -8.558   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      23.779 -10.098   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      25.116 -10.868   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      22.448  -7.788   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      21.111  -8.558   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.779  -7.788   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.448  -8.558   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.448 -10.092   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      19.774 -10.862   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.105 -10.092   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      19.774 -12.402   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      18.437 -13.178   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.100 -12.408   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.769 -13.178   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.769 -14.712   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.100 -15.482   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.437 -14.712   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.432 -15.488   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.716 -16.199   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.716 -17.739   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.379 -18.509   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.047 -17.744   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.042 -16.194   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.379 -15.429   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.710 -15.424   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.374 -16.194   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.374 -17.734   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.042 -15.424   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.705 -16.194   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.374 -15.424   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.042 -18.504   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.705 -18.504   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       7.042 -20.044   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      41.125  -6.248   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      43.788  -7.788   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      43.788 -10.868   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      41.125 -12.408   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      38.457  -7.788   0.000  0.00  0.00           O+0
HETATM   63  N   UNK     0      35.794 -12.408   0.000  0.00  0.00           N+0
HETATM   64  O   UNK     0      39.794  -5.478   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      35.794  -6.248   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      34.463  -5.478   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      30.452  -6.248   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      33.121  -7.788   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      30.452 -12.408   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      29.121  -5.478   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      27.779  -7.788   0.000  0.00  0.00           O+0
HETATM   72  N   UNK     0      25.116  -6.248   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0      25.116 -12.408   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      23.785 -13.178   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      19.779  -6.248   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      17.116  -7.788   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      15.779  -8.558   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      22.437 -10.862   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      17.100 -10.868   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      15.769 -10.098   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      19.769 -15.482   0.000  0.00  0.00           O+0
HETATM   82  N   UNK     0      17.100 -17.022   0.000  0.00  0.00           N+0
HETATM   83  O   UNK     0      15.047 -18.509   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      12.379 -20.049   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0       7.042 -13.884   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       5.705 -17.734   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      12.379 -13.889   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      11.047 -20.819   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       3.042 -16.194   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      38.463 -12.408   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      37.126 -13.178   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      37.126 -14.718   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      23.785  -3.938   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      23.785  -5.478   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      22.448  -6.248   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      19.769 -17.022   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      18.432 -17.792   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      18.432 -19.332   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   61                                                  
CONECT    4    3    5   60                                                  
CONECT    5    4    6   59                                                  
CONECT    6    5    1   58                                                  
CONECT    7    2    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   62                                                  
CONECT   10    9   11   65                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8   63                                                  
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   68                                                  
CONECT   17   16   18   67                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   15   69                                                  
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   71                                                  
CONECT   24   23   25   72                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22   73                                                  
CONECT   28   25   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   75                                                  
CONECT   31   30   32   76                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   29   78                                                  
CONECT   35   33   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   79                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41   82                                                  
CONECT   41   40   36   81                                                  
CONECT   42   39   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   83                                                  
CONECT   45   44   46   84                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47   43   87                                                  
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50   55   56                                                  
CONECT   52   50   53   85                                                  
CONECT   53   52   54   86                                                  
CONECT   54   53   89                                                       
CONECT   55   51   57                                                       
CONECT   56   51                                                            
CONECT   57   55                                                            
CONECT   58    6   64                                                       
CONECT   59    5                                                            
CONECT   60    4                                                            
CONECT   61    3                                                            
CONECT   62    9                                                            
CONECT   63   13   91                                                       
CONECT   64   58                                                            
CONECT   65   10   66                                                       
CONECT   66   65                                                            
CONECT   67   17   70                                                       
CONECT   68   16                                                            
CONECT   69   20                                                            
CONECT   70   67                                                            
CONECT   71   23                                                            
CONECT   72   24   94                                                       
CONECT   73   27   74                                                       
CONECT   74   73                                                            
CONECT   75   30                                                            
CONECT   76   31   77                                                       
CONECT   77   76                                                            
CONECT   78   34                                                            
CONECT   79   37   80                                                       
CONECT   80   79                                                            
CONECT   81   41                                                            
CONECT   82   40   97                                                       
CONECT   83   44                                                            
CONECT   84   45   88                                                       
CONECT   85   52                                                            
CONECT   86   53                                                            
CONECT   87   48                                                            
CONECT   88   84                                                            
CONECT   89   54                                                            
CONECT   90   91                                                            
CONECT   91   63   90   92                                                  
CONECT   92   91                                                            
CONECT   93   94                                                            
CONECT   94   72   93   95                                                  
CONECT   95   94                                                            
CONECT   96   97                                                            
CONECT   97   82   96   98                                                  
CONECT   98   97                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  208    0
END

View in JSmol

Synonyms

Value	Source
O-beta-D-Galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-glucose	HMDB
O-beta-delta-Galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-glucose	HMDB
N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,4R,5R,6S)-6-{[(3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,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}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidate	HMDB

Chemical Formula

C₅₄H₉₁N₃O₄₁

Average Mass

1438.2958 Da

Monoisotopic Mass

1437.51280 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@@H]1[C@@H](O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[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]1O

InChI Identifier

InChI=1S/C54H91N3O41/c1-13(67)55-25-34(78)42(23(11-65)90-48(25)96-45-31(75)20(8-62)87-52(38(45)82)92-41(17(71)5-59)28(72)16(70)4-58)93-53-39(83)46(32(76)21(9-63)88-53)97-49-26(56-14(2)68)35(79)43(24(12-66)91-49)94-54-40(84)47(33(77)22(10-64)89-54)98-50-27(57-15(3)69)44(30(74)19(7-61)85-50)95-51-37(81)36(80)29(73)18(6-60)86-51/h4,16-54,59-66,70-84H,5-12H2,1-3H3,(H,55,67)(H,56,68)(H,57,69)/t16-,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-,53?,54-/m0/s1

InChI Key

JUJZVMYPNJNART-ZPNUIHFXSA-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
Fatty acyl glycoside
N-acyl-alpha-hexosamine
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Beta-hydroxy aldehyde
Fatty acyl
Oxane
Acetamide
Alpha-hydroxyaldehyde
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organopnictogen compound
Aldehyde
Primary alcohol
Organic nitrogen compound
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	-2.1	ALOGPS
logP	-17	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	11.23	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	26	ChemAxon
Polar Surface Area	698.88 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	297.54 m³·mol⁻¹	ChemAxon
Polarizability	139.86 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

HMDB0006691

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB024026

KNApSAcK ID

Not Available

Chemspider ID

17216404

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22833680

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for p-Lacto-N-octaose (NP0087597)

MOL for NP0087597 (p-Lacto-N-octaose)

3D MOL for NP0087597 (p-Lacto-N-octaose)

3D SDF for NP0087597 (p-Lacto-N-octaose)

3D-SDF for NP0087597 (p-Lacto-N-octaose)

PDB for NP0087597 (p-Lacto-N-octaose)

3D PDB for NP0087597 (p-Lacto-N-octaose)

SMILES for NP0087597 (p-Lacto-N-octaose)

INCHI for NP0087597 (p-Lacto-N-octaose)

Structure for NP0087597 (p-Lacto-N-octaose)

3D Structure for NP0087597 (p-Lacto-N-octaose)