NP-MRD: Showing NP-Card for (2s,3r,4s,5r)-2-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-4,5-dihydroxy-6-{[(3r,4r,5r,6r)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol (NP0276780)

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Record Information

Version

2.0

Created at

2022-09-09 01:04:21 UTC

Updated at

2022-09-09 01:04:22 UTC

NP-MRD ID

NP0276780

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5r)-2-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-4,5-dihydroxy-6-{[(3r,4r,5r,6r)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

Description

1Gny 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. (2s,3r,4s,5r)-2-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-4,5-dihydroxy-6-{[(3r,4r,5r,6r)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol is found in Saccharum officinarum. Based on a literature review very few articles have been published on 1gny.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092203042D          

 46 50  0  0  1  0            999 V2000
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
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 17 37  1  0  0  0  0
 37 38  1  6  0  0  0
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  9 43  1  0  0  0  0
 43 44  1  6  0  0  0
  7 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
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  1 47  1  0
M  END


  Mrv1652309092203042D          

 46 50  0  0  1  0            999 V2000
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    7.1447   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -16.0875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -17.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -18.9750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -19.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145  -20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -18.9750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -18.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -17.3250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -16.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  1  0  0  0
 22 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  6  0  0  0
 17 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 14 39  1  0  0  0  0
 39 40  1  1  0  0  0
 12 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  6  0  0  0
  7 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0276780

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[C@@H]5CO[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H42O21/c26-6-1-39-22(17(33)11(6)27)44-8-3-41-24(19(35)13(8)29)46-10-5-42-25(20(36)15(10)31)45-9-4-40-23(18(34)14(9)30)43-7-2-38-21(37)16(32)12(7)28/h6-37H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+/m1/s1

> <INCHI_KEY>
LFFQNKFIEIYIKL-KUFDKHFESA-N

> <FORMULA>
C25H42O21

> <MOLECULAR_WEIGHT>
678.59

> <EXACT_MASS>
678.221858372

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.8376073383983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(3R,4R,5R,6S)-6-{[(3R,4R,5R,6S)-6-{[(3R,4R,5R,6S)-4,5-dihydroxy-6-{[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
-6.864207090666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.79692746159971

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.177710722252554

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6795481032770185

> <JCHEM_POLAR_SURFACE_AREA>
325.83000000000004

> <JCHEM_REFRACTIVITY>
135.76410000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(3R,4R,5R,6S)-6-{[(3R,4R,5R,6S)-6-{[(3R,4R,5R,6S)-4,5-dihydroxy-6-{[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.003 -19.250   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.336 -19.250   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002 -23.100   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.336 -25.410   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668 -28.490   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001 -28.490   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001 -30.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -30.800   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667 -32.340   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001 -33.110   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001 -34.650   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667 -35.420   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667 -36.960   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334 -37.730   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.000 -36.960   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.334 -37.730   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000 -35.420   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334 -34.650   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334 -34.650   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.334 -33.110   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335 -32.340   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.668 -33.110   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.335 -30.800   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.668 -30.030   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.001 -25.410   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.003 -23.870   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   45                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   43                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   39                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   35                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31                                                            
CONECT   33   22   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   19   36                                                  
CONECT   36   35                                                            
CONECT   37   17   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   14   40                                                  
CONECT   40   39                                                            
CONECT   41   12   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    9   44                                                  
CONECT   44   43                                                            
CONECT   45    7    2   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₂O₂₁

Average Mass

678.5900 Da

Monoisotopic Mass

678.22186 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[C@@H]5CO[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C25H42O21/c26-6-1-39-22(17(33)11(6)27)44-8-3-41-24(19(35)13(8)29)46-10-5-42-25(20(36)15(10)31)45-9-4-40-23(18(34)14(9)30)43-7-2-38-21(37)16(32)12(7)28/h6-37H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+/m1/s1

InChI Key

LFFQNKFIEIYIKL-KUFDKHFESA-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

Species Name	Source	Reference
Saccharum officinarum	LOTUS Database	35616633

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
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
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

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

4451531

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5289597

PDB ID

Not Available

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References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5r)-2-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-4,5-dihydroxy-6-{[(3r,4r,5r,6r)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol (NP0276780)

MOL for NP0276780 ((2s,3r,4s,5r)-2-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-4,5-dihydroxy-6-{[(3r,4r,5r,6r)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0276780 ((2s,3r,4s,5r)-2-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-4,5-dihydroxy-6-{[(3r,4r,5r,6r)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0276780 ((2s,3r,4s,5r)-2-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-4,5-dihydroxy-6-{[(3r,4r,5r,6r)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0276780 ((2s,3r,4s,5r)-2-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-4,5-dihydroxy-6-{[(3r,4r,5r,6r)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol)

PDB for NP0276780 ((2s,3r,4s,5r)-2-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-4,5-dihydroxy-6-{[(3r,4r,5r,6r)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0276780 ((2s,3r,4s,5r)-2-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-4,5-dihydroxy-6-{[(3r,4r,5r,6r)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0276780 ((2s,3r,4s,5r)-2-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-4,5-dihydroxy-6-{[(3r,4r,5r,6r)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0276780 ((2s,3r,4s,5r)-2-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-4,5-dihydroxy-6-{[(3r,4r,5r,6r)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol)

Structure for NP0276780 ((2s,3r,4s,5r)-2-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-4,5-dihydroxy-6-{[(3r,4r,5r,6r)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0276780 ((2s,3r,4s,5r)-2-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-6-{[(3r,4r,5r,6s)-4,5-dihydroxy-6-{[(3r,4r,5r,6r)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol)