NP-MRD: Showing NP-Card for Monofucosyllacto-N-hexaose (NP0087578)

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Record Information

Version

2.0

Created at

2022-05-11 16:53:32 UTC

Updated at

2022-05-11 16:53:32 UTC

NP-MRD ID

NP0087578

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Monofucosyllacto-N-hexaose

Description

Monofucosyllacto-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. Monofucosyllacto-N-hexaose is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220452D          

 83 88  0  0  1  0            999 V2000
   21.8160   -7.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3871   -6.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9581   -8.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5306   -8.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1496   -5.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9581   -9.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8160   -9.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1002   -9.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2437  -10.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3856  -10.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2450   -6.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2122   -4.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2421   -9.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6740   -7.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3871   -3.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6740   -8.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7371   -3.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5291  -12.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5291   -8.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1002  -11.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5278  -10.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2421  -11.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2437   -8.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9594   -9.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8133   -8.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9568  -12.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843   -9.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843  -11.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5291  -13.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9581  -11.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0987  -12.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2421   -8.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6727  -13.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3871  -12.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2437  -14.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9581   -7.0678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6712   -8.7180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1016   -7.4803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3871   -7.0678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1016   -8.3053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6727   -7.4803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6727   -8.3053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3871   -8.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8160   -8.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5306   -7.4803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9746   -5.5284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.2450   -7.0678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3871   -4.8140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9594   -7.4803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9746   -4.0993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9594   -8.3053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.2450   -8.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1496   -4.0993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7371   -4.8140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8147   -9.9555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2437   -9.9555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5291   -9.5430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2437   -7.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6712   -9.5430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9568   -9.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3856   -9.9555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8147  -10.7805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9568  -10.7805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5291  -11.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6712  -11.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2450   -9.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9121   -4.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5278   -9.9555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5291   -7.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8133   -9.5430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6712  -12.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0987   -9.9555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0987  -10.7805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8133  -11.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2437  -12.4305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9568   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2437  -13.2556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.8133  -12.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9568   -7.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6727  -12.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9581  -14.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 38  1  1  6  0  0  0
 45  1  1  1  0  0  0
 39  2  1  1  0  0  0
 46  2  1  6  0  0  0
  3  6  1  0  0  0  0
 42  3  1  1  0  0  0
  4 45  1  0  0  0  0
  4 52  1  0  0  0  0
  5 46  1  0  0  0  0
  5 54  1  0  0  0  0
 56  6  1  1  0  0  0
  7 44  1  0  0  0  0
 55  8  1  1  0  0  0
 61  8  1  6  0  0  0
  9 56  1  0  0  0  0
  9 64  1  0  0  0  0
 10 61  1  0  0  0  0
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 47 11  1  6  0  0  0
 48 12  1  6  0  0  0
 13 60  1  0  0  0  0
 68 13  1  6  0  0  0
 49 14  1  1  0  0  0
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 57 19  1  1  0  0  0
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 21 68  1  0  0  0  0
 21 74  1  0  0  0  0
 63 22  1  1  0  0  0
 23 58  2  0  0  0  0
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 70 25  1  1  0  0  0
 26 71  1  0  0  0  0
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 78 30  1  6  0  0  0
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 80 33  1  1  0  0  0
 34 82  1  0  0  0  0
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 59 37  1  1  0  0  0
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M  END

     RDKit          3D

161166  0  0  0  0  0  0  0  0999 V2000
    2.7329    3.9295    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    2.7954    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509    2.7402    2.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.7170    0.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2317   -0.4393    1.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9895   -0.6229    1.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686   -1.9139    1.2185 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5448   -0.9361    2.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -1.7464    0.0267 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2227   -0.4355   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9225   -7.3420   -3.2090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4602   -7.2366   -3.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -7.5308   -4.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -7.5969   -5.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7948   -0.3028    1.9999 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4180   -1.4981    1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231220452D          

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   17.5291   -7.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8133   -9.5430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6712  -12.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0987   -9.9555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0987  -10.7805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8133  -11.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2437  -12.4305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9568   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2437  -13.2556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9581  -12.0180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8133  -12.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9581  -13.6681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9568   -7.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6727  -12.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9581  -14.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 38  1  1  6  0  0  0
 45  1  1  1  0  0  0
 39  2  1  1  0  0  0
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  3  6  1  0  0  0  0
 42  3  1  1  0  0  0
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 56  6  1  1  0  0  0
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 55  8  1  1  0  0  0
 61  8  1  6  0  0  0
  9 56  1  0  0  0  0
  9 64  1  0  0  0  0
 10 61  1  0  0  0  0
 10 65  1  0  0  0  0
 47 11  1  6  0  0  0
 48 12  1  6  0  0  0
 13 60  1  0  0  0  0
 68 13  1  6  0  0  0
 49 14  1  1  0  0  0
 50 15  1  1  0  0  0
 51 16  1  1  0  0  0
 53 17  1  1  0  0  0
 64 18  1  1  0  0  0
 75 18  1  6  0  0  0
 57 19  1  1  0  0  0
 62 20  1  6  0  0  0
 21 68  1  0  0  0  0
 21 74  1  0  0  0  0
 63 22  1  1  0  0  0
 23 58  2  0  0  0  0
 24 66  1  0  0  0  0
 70 25  1  1  0  0  0
 26 71  1  0  0  0  0
 72 27  1  6  0  0  0
 73 28  1  6  0  0  0
 77 29  1  1  0  0  0
 78 30  1  6  0  0  0
 31 79  1  0  0  0  0
 32 76  2  0  0  0  0
 80 33  1  1  0  0  0
 34 82  1  0  0  0  0
 35 83  2  0  0  0  0
 41 36  1  6  0  0  0
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 59 37  1  1  0  0  0
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 38 39  1  0  0  0  0
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 48 50  1  0  0  0  0
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 51 52  1  0  0  0  0
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 78 82  1  0  0  0  0
 80 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087578

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](C[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OO[C@H]2O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H78N2O35/c1-11-23(59)28(64)31(67)42(72-11)79-39-21(47-12(2)55)17(4-14(5-49)36(39)76-43-32(68)29(65)25(61)18(8-52)74-43)82-83-46-35(71)40(34(70)45(81-46)77-37(16(58)7-51)24(60)15(57)6-50)80-41-22(48-13(3)56)38(27(63)20(10-54)73-41)78-44-33(69)30(66)26(62)19(9-53)75-44/h6,11,14-46,49,51-54,57-71H,4-5,7-10H2,1-3H3,(H,47,55)(H,48,56)/t11-,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?,39+,40+,41-,42-,43-,44-,45+,46+/m0/s1

> <INCHI_KEY>
GKEWHGPIQCSUCC-JJGOEJEFSA-N

> <FORMULA>
C46H78N2O35

> <MOLECULAR_WEIGHT>
1219.1039

> <EXACT_MASS>
1218.438512276

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
114.48863945819001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1R,2R,3R,4R,6R)-6-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,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-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]peroxy}-4-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]acetamide

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-13.31388146433333

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.644717042718922

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30365262989708

> <JCHEM_PKA_STRONGEST_BASIC>
-3.889438268393376

> <JCHEM_POLAR_SURFACE_AREA>
590.6300000000001

> <JCHEM_REFRACTIVITY>
252.3710999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,2R,3R,4R,6R)-6-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,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-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]peroxy}-4-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]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      40.723 -13.193   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      38.056 -11.653   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      35.388 -16.274   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      42.057 -15.503   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      35.746 -10.320   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      35.388 -17.814   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      40.723 -17.814   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      30.054 -17.814   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      34.055 -20.124   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      28.720 -20.124   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      43.391 -11.653   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      39.596  -8.986   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      24.719 -17.814   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      46.058 -13.193   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      38.056  -6.319   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      46.058 -16.274   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      34.976  -6.319   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      32.721 -22.434   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      32.721 -16.274   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      30.054 -20.894   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      23.385 -20.124   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      24.719 -20.894   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      34.055 -15.503   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      44.724 -18.584   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      22.051 -16.274   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      26.053 -23.204   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      19.384 -17.814   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      19.384 -20.894   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      32.721 -25.514   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      35.388 -20.894   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      20.718 -23.204   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      24.719 -16.274   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      36.722 -24.744   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      38.056 -22.434   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      34.055 -27.824   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      35.388 -13.193   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      27.386 -16.274   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      39.390 -13.963   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.056 -13.193   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      39.390 -15.503   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      36.722 -13.963   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.722 -15.503   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.056 -16.274   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      40.723 -16.274   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.057 -13.963   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      37.286 -10.320   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      43.391 -13.193   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      38.056  -8.986   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      44.724 -13.963   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      37.286  -7.652   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      44.724 -15.503   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      43.391 -16.274   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      35.746  -7.652   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.976  -8.986   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      31.387 -18.584   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      34.055 -18.584   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      32.721 -17.814   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      34.055 -13.963   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      27.386 -17.814   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.053 -18.584   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      28.720 -18.584   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      31.387 -20.124   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      26.053 -20.124   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      32.721 -20.894   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      27.386 -20.894   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      43.391 -17.814   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      33.436  -8.986   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      23.385 -18.584   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      32.721 -13.193   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      22.051 -17.814   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      27.386 -22.434   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      20.718 -18.584   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      20.718 -20.124   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      22.051 -20.894   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      34.055 -23.204   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      26.053 -15.503   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      34.055 -24.744   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      35.388 -22.434   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      22.051 -22.434   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      35.388 -25.514   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      26.053 -13.963   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      36.722 -23.204   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      35.388 -27.054   0.000  0.00  0.00           C+0
CONECT    1   38   45                                                       
CONECT    2   39   46                                                       
CONECT    3    6   42                                                       
CONECT    4   45   52                                                       
CONECT    5   46   54                                                       
CONECT    6    3   56                                                       
CONECT    7   44                                                            
CONECT    8   55   61                                                       
CONECT    9   56   64                                                       
CONECT   10   61   65                                                       
CONECT   11   47                                                            
CONECT   12   48                                                            
CONECT   13   60   68                                                       
CONECT   14   49                                                            
CONECT   15   50                                                            
CONECT   16   51                                                            
CONECT   17   53                                                            
CONECT   18   64   75                                                       
CONECT   19   57                                                            
CONECT   20   62                                                            
CONECT   21   68   74                                                       
CONECT   22   63                                                            
CONECT   23   58                                                            
CONECT   24   66                                                            
CONECT   25   70                                                            
CONECT   26   71                                                            
CONECT   27   72                                                            
CONECT   28   73                                                            
CONECT   29   77                                                            
CONECT   30   78                                                            
CONECT   31   79                                                            
CONECT   32   76                                                            
CONECT   33   80                                                            
CONECT   34   82                                                            
CONECT   35   83                                                            
CONECT   36   41   58                                                       
CONECT   37   59   76                                                       
CONECT   38    1   39   40                                                  
CONECT   39    2   38   41                                                  
CONECT   40   38   43   44                                                  
CONECT   41   36   39   42                                                  
CONECT   42    3   41   43                                                  
CONECT   43   40   42                                                       
CONECT   44    7   40                                                       
CONECT   45    1    4   47                                                  
CONECT   46    2    5   48                                                  
CONECT   47   11   45   49                                                  
CONECT   48   12   46   50                                                  
CONECT   49   14   47   51                                                  
CONECT   50   15   48   53                                                  
CONECT   51   16   49   52                                                  
CONECT   52    4   51   66                                                  
CONECT   53   17   50   54                                                  
CONECT   54    5   53   67                                                  
CONECT   55    8   57   62                                                  
CONECT   56    6    9   57                                                  
CONECT   57   19   55   56                                                  
CONECT   58   23   36   69                                                  
CONECT   59   37   60   61                                                  
CONECT   60   13   59   63                                                  
CONECT   61    8   10   59                                                  
CONECT   62   20   55   64                                                  
CONECT   63   22   60   65                                                  
CONECT   64    9   18   62                                                  
CONECT   65   10   63   71                                                  
CONECT   66   24   52                                                       
CONECT   67   54                                                            
CONECT   68   13   21   70                                                  
CONECT   69   58                                                            
CONECT   70   25   68   72                                                  
CONECT   71   26   65                                                       
CONECT   72   27   70   73                                                  
CONECT   73   28   72   74                                                  
CONECT   74   21   73   79                                                  
CONECT   75   18   77   78                                                  
CONECT   76   32   37   81                                                  
CONECT   77   29   75   80                                                  
CONECT   78   30   75   82                                                  
CONECT   79   31   74                                                       
CONECT   80   33   77   83                                                  
CONECT   81   76                                                            
CONECT   82   34   78                                                       
CONECT   83   35   80                                                       
MASTER        0    0    0    0    0    0    0    0   83    0  176    0
END

View in JSmol

Synonyms

Value	Source
Monofucosyllacto-N-hexaose III	HMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-O-[O-beta-D-galactopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)]-O-beta-D-galactopyranosyl-(1->4)- D-glucose	HMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-delta-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)-O-[O-beta-delta-galactopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)]-O-beta-delta-galactopyranosyl-(1->4)- D-glucose	HMDB
Monofuco-lacto-N-hexaose	HMDB
N-[(1R,2R,3R,4R,6R)-6-{[(2R,3R,4R,5R,6R)-3,5-dihydroxy-4-{[(2S,3R,5S,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]peroxy}-4-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]ethanimidate	HMDB

Chemical Formula

C₄₆H₇₈N₂O₃₅

Average Mass

1219.1039 Da

Monoisotopic Mass

1218.43851 Da

IUPAC Name

N-[(1R,2R,3R,4R,6R)-6-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,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-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]peroxy}-4-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]acetamide

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](C[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OO[C@H]2O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C46H78N2O35/c1-11-23(59)28(64)31(67)42(72-11)79-39-21(47-12(2)55)17(4-14(5-49)36(39)76-43-32(68)29(65)25(61)18(8-52)74-43)82-83-46-35(71)40(34(70)45(81-46)77-37(16(58)7-51)24(60)15(57)6-50)80-41-22(48-13(3)56)38(27(63)20(10-54)73-41)78-44-33(69)30(66)26(62)19(9-53)75-44/h6,11,14-46,49,51-54,57-71H,4-5,7-10H2,1-3H3,(H,47,55)(H,48,56)/t11-,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?,39+,40+,41-,42-,43-,44-,45+,46+/m0/s1

InChI Key

GKEWHGPIQCSUCC-JJGOEJEFSA-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
Cyclitol or derivatives
Beta-hydroxy aldehyde
Fatty acyl
Oxane
Alpha-hydroxyaldehyde
Dialkyl peroxide
Secondary alcohol
Polyol
Carboximidic acid
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Oxacycle
Acetal
Organic nitrogen compound
Organonitrogen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
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	-2.1	ALOGPS
logP	-13	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	35	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	590.63 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	252.37 m³·mol⁻¹	ChemAxon
Polarizability	114.49 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0006612

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB024004

KNApSAcK ID

Not Available

Chemspider ID

112048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126017

PDB ID

Not Available

ChEBI ID

88463

Good Scents ID

Not Available

References

General References

Showing NP-Card for Monofucosyllacto-N-hexaose (NP0087578)

MOL for NP0087578 (Monofucosyllacto-N-hexaose)

3D MOL for NP0087578 (Monofucosyllacto-N-hexaose)

3D SDF for NP0087578 (Monofucosyllacto-N-hexaose)

3D-SDF for NP0087578 (Monofucosyllacto-N-hexaose)

PDB for NP0087578 (Monofucosyllacto-N-hexaose)

3D PDB for NP0087578 (Monofucosyllacto-N-hexaose)

SMILES for NP0087578 (Monofucosyllacto-N-hexaose)

INCHI for NP0087578 (Monofucosyllacto-N-hexaose)

Structure for NP0087578 (Monofucosyllacto-N-hexaose)

3D Structure for NP0087578 (Monofucosyllacto-N-hexaose)