NP-MRD: Showing NP-Card for Lacto-N-difucohexaose (NP0087557)

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Record Information

Version

2.0

Created at

2022-05-11 16:52:58 UTC

Updated at

2022-05-11 16:52:58 UTC

NP-MRD ID

NP0087557

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lacto-N-difucohexaose

Description

Lacto-N-difucohexaose, also known as LND 1 or LNDFH-I, 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. Lacto-N-difucohexaose was first documented in 2003 (PMID: 12568665). Lacto-N-difucohexaose is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 15343178) (PMID: 17375110).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220442D          

 68 72  0  0  1  0            999 V2000
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   18.5603   -6.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7138   -9.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1848   -8.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3056  -10.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5603   -4.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0902   -9.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0853   -4.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7943  -11.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8572   -8.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8572  -10.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2103   -3.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8421   -6.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8478   -5.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4993   -7.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7551  -10.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9350   -8.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7326  -13.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5603   -3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2831  -12.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1428   -7.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1428   -6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31  1  1  1  0  0  0
 34  1  1  1  0  0  0
 33  2  1  6  0  0  0
 39  2  1  6  0  0  0
  3 34  1  0  0  0  0
  3 38  1  0  0  0  0
 32  4  1  1  0  0  0
 44  4  1  6  0  0  0
  5 39  1  0  0  0  0
  5 45  1  0  0  0  0
 37  6  1  1  0  0  0
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 41  7  1  6  0  0  0
 50  7  1  1  0  0  0
  8 44  1  0  0  0  0
  8 53  1  0  0  0  0
 35  9  1  6  0  0  0
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 58 60  1  0  0  0  0
 59 65  1  1  0  0  0
 60 61  1  0  0  0  0
 61 66  1  6  0  0  0
 67 68  1  0  0  0  0
M  END

     RDKit          3D

133137  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02231220442D          

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M  END
> <DATABASE_ID>
NP0087557

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H65NO29/c1-9-18(46)24(52)28(56)35(59-9)64-16(8-44)32(67-38-33(27(55)22(50)14(6-42)63-38)68-36-29(57)25(53)19(47)10(2)60-36)31(15(7-43)65-37-30(58)26(54)21(49)13(5-41)62-37)66-34-17(39-11(3)45)23(51)20(48)12(4-40)61-34/h7,9-10,12-38,40-42,44,46-58H,4-6,8H2,1-3H3,(H,39,45)/t9-,10-,12+,13+,14+,15-,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36-,37+,38+/m0/s1

> <INCHI_KEY>
PSJVAGXZRSPYJB-UUXGNFCPSA-N

> <FORMULA>
C38H65NO29

> <MOLECULAR_WEIGHT>
999.912

> <EXACT_MASS>
999.364225123

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
93.21334794506771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-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}-6-hydroxy-1-oxo-2-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-10.616754051666668

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.824343035932264

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.407591478180635

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989543

> <JCHEM_POLAR_SURFACE_AREA>
482.38000000000005

> <JCHEM_REFRACTIVITY>
207.42599999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-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}-6-hydroxy-1-oxo-2-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)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      33.106 -14.299   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      35.465 -16.279   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      30.796 -12.965   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      34.646 -11.632   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      36.799 -18.589   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.212 -15.352   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      32.304 -18.848   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      34.646  -8.964   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      33.106  -8.964   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      28.168 -17.067   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      30.026  -8.964   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      33.216 -21.355   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      40.800 -16.279   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      40.800 -19.359   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      37.726 -11.632   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      39.266  -8.964   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      37.726  -6.297   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      27.705 -12.900   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      29.790 -18.629   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      27.716 -10.298   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      25.199 -13.528   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      29.410 -19.902   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      24.145 -16.422   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      28.875 -22.935   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      31.234 -24.915   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      36.799 -21.669   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      34.663 -20.828   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      33.861 -25.378   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      40.800 -14.739   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      38.133 -14.739   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      32.839 -15.815   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.106 -11.632   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.018 -16.805   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.336 -12.965   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.336 -10.298   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.796 -10.298   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.391 -16.342   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.026 -11.632   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.799 -17.049   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.133 -16.279   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.751 -18.322   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      39.467 -17.049   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      39.467 -18.589   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      35.416 -10.298   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      38.133 -19.359   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.956 -10.298   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.695 -15.619   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      37.726  -8.964   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      36.956  -7.630   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.036 -20.365   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      27.705 -14.440   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.124 -17.859   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      35.416  -7.630   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      28.486 -11.631   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.189 -14.707   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.589 -20.892   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.662 -16.154   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      30.322 -22.409   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      26.652 -17.334   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      31.501 -23.398   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      32.949 -22.872   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      38.133 -20.899   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      34.931 -19.312   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      34.646  -6.297   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      26.125 -18.781   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      34.128 -23.862   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      39.467 -13.969   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      39.467 -12.429   0.000  0.00  0.00           C+0
CONECT    1   31   34                                                       
CONECT    2   33   39                                                       
CONECT    3   34   38                                                       
CONECT    4   32   44                                                       
CONECT    5   39   45                                                       
CONECT    6   37   47                                                       
CONECT    7   41   50                                                       
CONECT    8   44   53                                                       
CONECT    9   35                                                            
CONECT   10   47   59                                                       
CONECT   11   36                                                            
CONECT   12   50   61                                                       
CONECT   13   42                                                            
CONECT   14   43                                                            
CONECT   15   46                                                            
CONECT   16   48                                                            
CONECT   17   49                                                            
CONECT   18   51                                                            
CONECT   19   52                                                            
CONECT   20   54                                                            
CONECT   21   55                                                            
CONECT   22   56                                                            
CONECT   23   57                                                            
CONECT   24   58                                                            
CONECT   25   60                                                            
CONECT   26   62                                                            
CONECT   27   63                                                            
CONECT   28   66                                                            
CONECT   29   67                                                            
CONECT   30   40   67                                                       
CONECT   31    1   33   37                                                  
CONECT   32    4   34   35                                                  
CONECT   33    2   31   41                                                  
CONECT   34    1    3   32                                                  
CONECT   35    9   32   36                                                  
CONECT   36   11   35   38                                                  
CONECT   37    6   31   52                                                  
CONECT   38    3   36   54                                                  
CONECT   39    2    5   40                                                  
CONECT   40   30   39   42                                                  
CONECT   41    7   33   63                                                  
CONECT   42   13   40   43                                                  
CONECT   43   14   42   45                                                  
CONECT   44    4    8   46                                                  
CONECT   45    5   43   62                                                  
CONECT   46   15   44   48                                                  
CONECT   47    6   10   51                                                  
CONECT   48   16   46   49                                                  
CONECT   49   17   48   53                                                  
CONECT   50    7   12   56                                                  
CONECT   51   18   47   55                                                  
CONECT   52   19   37                                                       
CONECT   53    8   49   64                                                  
CONECT   54   20   38                                                       
CONECT   55   21   51   57                                                  
CONECT   56   22   50   58                                                  
CONECT   57   23   55   59                                                  
CONECT   58   24   56   60                                                  
CONECT   59   10   57   65                                                  
CONECT   60   25   58   61                                                  
CONECT   61   12   60   66                                                  
CONECT   62   26   45                                                       
CONECT   63   27   41                                                       
CONECT   64   53                                                            
CONECT   65   59                                                            
CONECT   66   28   61                                                       
CONECT   67   29   30   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

View in JSmol

Synonyms

Value	Source
Lacto-N-difucohexaose I	HMDB
LND 1	HMDB
LND I	HMDB
LNDFH-I	HMDB
O-6-Deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-2-acetamido-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)-D-glucopyranose	HMDB
O-6-Deoxy-a-L-galactopyranosyl-(1->4)-O-[O-6-deoxy-a-L-galactopyranosyl-(1->2)-b-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)-D-glucose	HMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	HMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-D-glucose	HMDB
N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-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}-6-hydroxy-1-oxo-2-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate	HMDB

Chemical Formula

C₃₈H₆₅NO₂₉

Average Mass

999.9120 Da

Monoisotopic Mass

999.36423 Da

IUPAC Name

N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-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}-6-hydroxy-1-oxo-2-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C38H65NO29/c1-9-18(46)24(52)28(56)35(59-9)64-16(8-44)32(67-38-33(27(55)22(50)14(6-42)63-38)68-36-29(57)25(53)19(47)10(2)60-36)31(15(7-43)65-37-30(58)26(54)21(49)13(5-41)62-37)66-34-17(39-11(3)45)23(51)20(48)12(4-40)61-34/h7,9-10,12-38,40-42,44,46-58H,4-6,8H2,1-3H3,(H,39,45)/t9-,10-,12+,13+,14+,15-,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36-,37+,38+/m0/s1

InChI Key

PSJVAGXZRSPYJB-UUXGNFCPSA-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
Fatty acyl
Oxane
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Carbonyl group
Aldehyde
Primary alcohol
Organonitrogen compound
Organic nitrogen 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	ALOGPS
logP	-11	ChemAxon
logS	-0.76	ALOGPS
pKa (Strongest Acidic)	11.41	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	482.38 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	207.43 m³·mol⁻¹	ChemAxon
Polarizability	93.21 Å³	ChemAxon
Number of Rings	5	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

HMDB0006580

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023982

KNApSAcK ID

Not Available

Chemspider ID

2339585

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3082109

PDB ID

Not Available

ChEBI ID

89922

Good Scents ID

Not Available

References

General References

Morrow AL, Ruiz-Palacios GM, Altaye M, Jiang X, Guerrero ML, Meinzen-Derr JK, Farkas T, Chaturvedi P, Pickering LK, Newburg DS: Human milk oligosaccharides are associated with protection against diarrhea in breast-fed infants. J Pediatr. 2004 Sep;145(3):297-303. doi: 10.1016/j.jpeds.2004.04.054. [PubMed:15343178 ]
Asakuma S, Urashima T, Akahori M, Obayashi H, Nakamura T, Kimura K, Watanabe Y, Arai I, Sanai Y: Variation of major neutral oligosaccharides levels in human colostrum. Eur J Clin Nutr. 2008 Apr;62(4):488-94. doi: 10.1038/sj.ejcn.1602738. Epub 2007 Mar 21. [PubMed:17375110 ]
Sumiyoshi W, Urashima T, Nakamura T, Arai I, Saito T, Tsumura N, Wang B, Brand-Miller J, Watanabe Y, Kimura K: Determination of each neutral oligosaccharide in the milk of Japanese women during the course of lactation. Br J Nutr. 2003 Jan;89(1):61-9. doi: 10.1079/BJN2002746. [PubMed:12568665 ]

Showing NP-Card for Lacto-N-difucohexaose (NP0087557)

MOL for NP0087557 (Lacto-N-difucohexaose)

3D MOL for NP0087557 (Lacto-N-difucohexaose)

3D SDF for NP0087557 (Lacto-N-difucohexaose)

3D-SDF for NP0087557 (Lacto-N-difucohexaose)

PDB for NP0087557 (Lacto-N-difucohexaose)

3D PDB for NP0087557 (Lacto-N-difucohexaose)

SMILES for NP0087557 (Lacto-N-difucohexaose)

INCHI for NP0087557 (Lacto-N-difucohexaose)

Structure for NP0087557 (Lacto-N-difucohexaose)

3D Structure for NP0087557 (Lacto-N-difucohexaose)