NP-MRD: Showing NP-Card for (2r,3s,4s,5s,6r)-2-{[(2r,3s,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-2,4-bis({[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0214858)

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Record Information

Version

2.0

Created at

2022-09-05 14:16:40 UTC

Updated at

2022-09-05 14:16:40 UTC

NP-MRD ID

NP0214858

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4s,5s,6r)-2-{[(2r,3s,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-2,4-bis({[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Mannotetraose 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. Mannotetraose is an extremely weak basic (essentially neutral) compound (based on its pKa). Mannotetraose may be a unique S. Cerevisiae (yeast) metabolite.

Structure

MOL 3D MOL SDF PDB SMILES InChI

3082008
  Mrv0541 02241222392D          

 45 48  0  0  1  0            999 V2000
    7.0944   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5234   -0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5234   -1.3159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3799   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9524   -1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9524   -0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 22  2  1  6  0  0  0
 27  2  1  1  0  0  0
 23  3  1  6  0  0  0
 28  3  1  6  0  0  0
 25  4  1  1  0  0  0
 31  4  1  1  0  0  0
  5 27  1  0  0  0  0
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  6 28  1  0  0  0  0
  6 38  1  0  0  0  0
 24  7  1  1  0  0  0
  8 31  1  0  0  0  0
  8 42  1  0  0  0  0
 29  9  1  6  0  0  0
 30 10  1  1  0  0  0
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 29 32  1  0  0  0  0
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 33 36  1  0  0  0  0
 34 40  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 43  1  6  0  0  0
 38 44  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 45  1  6  0  0  0
M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
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   -1.3317    4.7783   -1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 76  1  1
 35 77  1  0
M  END

3082008
  Mrv0541 02241222392D          

 45 48  0  0  1  0            999 V2000
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    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -1.7284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0944    1.9842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5234   -0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8089    2.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5234   -1.3159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5234    1.9842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.7284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5234    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.7284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9524   -1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9524   -0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 22  2  1  6  0  0  0
 27  2  1  1  0  0  0
 23  3  1  6  0  0  0
 28  3  1  6  0  0  0
 25  4  1  1  0  0  0
 31  4  1  1  0  0  0
  5 27  1  0  0  0  0
  5 37  1  0  0  0  0
  6 28  1  0  0  0  0
  6 38  1  0  0  0  0
 24  7  1  1  0  0  0
  8 31  1  0  0  0  0
  8 42  1  0  0  0  0
 29  9  1  6  0  0  0
 30 10  1  1  0  0  0
 32 11  1  6  0  0  0
 33 12  1  1  0  0  0
 34 13  1  6  0  0  0
 35 14  1  1  0  0  0
 36 15  1  6  0  0  0
 16 39  1  0  0  0  0
 40 17  1  6  0  0  0
 41 18  1  1  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 39  1  6  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 40  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 43  1  6  0  0  0
 38 44  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0214858

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-5-9(29)13(33)16(36)21(39-5)43-19-12(32)8(4-28)42-24(45-23-18(38)15(35)11(31)7(3-27)41-23)20(19)44-22-17(37)14(34)10(30)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24-/m1/s1

> <INCHI_KEY>
RNDXVZITNYDUMC-YLYXQHNGSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
61.47109460946706

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-8.245046155

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.192783681438296

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75413664455788

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64837974331335

> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004

> <JCHEM_REFRACTIVITY>
133.16329999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 3082008                                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      13.243  -2.456   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.242  -0.146   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      11.909   1.394   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      14.577  -0.146   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.908  -2.456   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.577   1.394   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.242  -3.226   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      17.244  -0.146   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.574   1.394   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.909   4.474   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.907  -0.146   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.577   6.014   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.577  -3.226   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.907  -3.226   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      17.244   4.474   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      13.243  -5.536   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      17.244  -4.766   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      19.911  -3.226   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.908  -5.536   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      18.578   2.164   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      21.245  -0.916   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.576  -0.916   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.909  -0.146   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.576  -2.456   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.243  -0.916   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.909  -3.226   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.908  -0.916   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.243   2.164   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.574  -0.146   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.243   3.704   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.910  -0.916   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.241  -0.916   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.577   4.474   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.910  -2.456   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.241  -2.456   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.910   3.704   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.574  -3.226   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.910   2.164   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.909  -4.766   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.244  -3.226   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.578  -2.456   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.578  -0.916   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.574  -4.766   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.244   1.394   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.911  -0.146   0.000  0.00  0.00           C+0
CONECT    1   25   26                                                       
CONECT    2   22   27                                                       
CONECT    3   23   28                                                       
CONECT    4   25   31                                                       
CONECT    5   27   37                                                       
CONECT    6   28   38                                                       
CONECT    7   24                                                            
CONECT    8   31   42                                                       
CONECT    9   29                                                            
CONECT   10   30                                                            
CONECT   11   32                                                            
CONECT   12   33                                                            
CONECT   13   34                                                            
CONECT   14   35                                                            
CONECT   15   36                                                            
CONECT   16   39                                                            
CONECT   17   40                                                            
CONECT   18   41                                                            
CONECT   19   43                                                            
CONECT   20   44                                                            
CONECT   21   45                                                            
CONECT   22    2   23   24                                                  
CONECT   23    3   22   25                                                  
CONECT   24    7   22   26                                                  
CONECT   25    1    4   23                                                  
CONECT   26    1   24   39                                                  
CONECT   27    2    5   29                                                  
CONECT   28    3    6   30                                                  
CONECT   29    9   27   32                                                  
CONECT   30   10   28   33                                                  
CONECT   31    4    8   34                                                  
CONECT   32   11   29   35                                                  
CONECT   33   12   30   36                                                  
CONECT   34   13   31   40                                                  
CONECT   35   14   32   37                                                  
CONECT   36   15   33   38                                                  
CONECT   37    5   35   43                                                  
CONECT   38    6   36   44                                                  
CONECT   39   16   26                                                       
CONECT   40   17   34   41                                                  
CONECT   41   18   40   42                                                  
CONECT   42    8   41   45                                                  
CONECT   43   19   37                                                       
CONECT   44   20   38                                                       
CONECT   45   21   42                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₂O₂₁

Average Mass

666.5777 Da

Monoisotopic Mass

666.22186 Da

IUPAC Name

(2R,3S,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3S,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H42O21/c25-1-5-9(29)13(33)16(36)21(39-5)43-19-12(32)8(4-28)42-24(45-23-18(38)15(35)11(31)7(3-27)41-23)20(19)44-22-17(37)14(34)10(30)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24-/m1/s1

InChI Key

RNDXVZITNYDUMC-YLYXQHNGSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
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	-2.6	ALOGPS
logP	-8.2	ChemAxon
logS	-0.26	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	347.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	133.16 m³·mol⁻¹	ChemAxon
Polarizability	61.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3082008

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4s,5s,6r)-2-{[(2r,3s,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-2,4-bis({[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0214858)

MOL for NP0214858 ((2r,3s,4s,5s,6r)-2-{[(2r,3s,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-2,4-bis({[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0214858 ((2r,3s,4s,5s,6r)-2-{[(2r,3s,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-2,4-bis({[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0214858 ((2r,3s,4s,5s,6r)-2-{[(2r,3s,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-2,4-bis({[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0214858 ((2r,3s,4s,5s,6r)-2-{[(2r,3s,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-2,4-bis({[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0214858 ((2r,3s,4s,5s,6r)-2-{[(2r,3s,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-2,4-bis({[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0214858 ((2r,3s,4s,5s,6r)-2-{[(2r,3s,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-2,4-bis({[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0214858 ((2r,3s,4s,5s,6r)-2-{[(2r,3s,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-2,4-bis({[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0214858 ((2r,3s,4s,5s,6r)-2-{[(2r,3s,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-2,4-bis({[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0214858 ((2r,3s,4s,5s,6r)-2-{[(2r,3s,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-2,4-bis({[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0214858 ((2r,3s,4s,5s,6r)-2-{[(2r,3s,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-2,4-bis({[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)