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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 00:32:44 UTC

Update Date

2022-09-22 18:34:26 UTC

HMDB ID

HMDB0039176

Secondary Accession Numbers

HMDB39176

Metabolite Identification

Common Name

Nystose

Description

Nystose 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. Based on a literature review a significant number of articles have been published on Nystose.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061310542D          

 45 48  0  0  0  0            999 V2000
    2.9696    2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1363    1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165    4.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394    1.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247    1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    3.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368    0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    3.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    4.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    4.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    3.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    2.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    2.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7275    4.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    5.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    4.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -0.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2308    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    1.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    2.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021    1.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    2.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527    2.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
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 22  5  1  0  0  0  0
 22 18  1  0  0  0  0
 23  6  1  0  0  0  0
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 39 22  1  0  0  0  0
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 41  8  1  0  0  0  0
 41 21  1  0  0  0  0
 42  9  1  0  0  0  0
 42 22  1  0  0  0  0
 43 10  1  0  0  0  0
 43 23  1  0  0  0  0
 44 11  1  0  0  0  0
 44 24  1  0  0  0  0
 45 21  1  0  0  0  0
 45 24  1  0  0  0  0
M  END

HMDB0039176
     RDKit          3D
Nystose
 87 90  0  0  0  0  0  0  0  0999 V2000
   -5.6931   -2.6097    2.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545   -2.5388    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0752   -0.9163    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -0.5337    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3224    1.6248   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    1.2813   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    1.4060    0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967    1.1421   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -0.2842   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -0.3492   -0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313   -1.5164   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -2.1189   -2.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -2.4200   -2.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -1.2565   -1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725   -2.4282   -1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310542D          

 45 48  0  0  0  0            999 V2000
    2.9696    2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1527    2.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
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 45 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039176

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(CO)(OCC2(OCC3(OC4OC(CO)C(O)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2

> <INCHI_KEY>
FLDFNEBHEXLZRX-UHFFFAOYSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
60.98957384425555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-7.721426455000001

> <ALOGPS_LOGS>
0.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.965010430401417

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.54118577761773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786935020911766

> <JCHEM_POLAR_SURFACE_AREA>
347.8300000000001

> <JCHEM_REFRACTIVITY>
134.47549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.45e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039176
     RDKit          3D
Nystose
 87 90  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.543   5.475   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.454   2.008   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.203  -2.274   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.324   7.530   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.794   3.171   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.846   2.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.539   3.616   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.099   6.008   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.962   1.628   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.981  -0.750   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.943   6.848   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.839   7.526   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.392   0.198   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.618  -0.034   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.580   7.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.394   8.060   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.210   7.076   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.855   0.298   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.878   1.484   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.477   6.489   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.470   5.558   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.475   1.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.402   1.706   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.159   5.108   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.803   3.957   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -12.530   0.906   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.634  -2.844   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.424   9.067   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.648   4.452   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.023   8.510   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.215  -1.104   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.237  -0.716   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.358   9.088   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.076   9.441   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.195   8.714   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.871  -0.887   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.803   2.587   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.115   8.170   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.031   1.256   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.022   3.199   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.914   5.024   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.777   2.612   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.084   0.325   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.683   5.330   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.285   4.574   0.000  0.00  0.00           O+0
CONECT    1    8   25                                                       
CONECT    2    9   26                                                       
CONECT    3   10   27                                                       
CONECT    4   11   28                                                       
CONECT    5   22   29                                                       
CONECT    6   23   39                                                       
CONECT    7   24   40                                                       
CONECT    8    1   12   41                                                  
CONECT    9    2   13   42                                                  
CONECT   10    3   14   43                                                  
CONECT   11    4   15   44                                                  
CONECT   12    8   16   30                                                  
CONECT   13    9   18   31                                                  
CONECT   14   10   19   32                                                  
CONECT   15   11   20   33                                                  
CONECT   16   12   17   34                                                  
CONECT   17   16   21   35                                                  
CONECT   18   13   22   36                                                  
CONECT   19   14   23   37                                                  
CONECT   20   15   24   38                                                  
CONECT   21   17   41   45                                                  
CONECT   22    5   18   39   42                                             
CONECT   23    6   19   40   43                                             
CONECT   24    7   20   44   45                                             
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39    6   22                                                       
CONECT   40    7   23                                                       
CONECT   41    8   21                                                       
CONECT   42    9   22                                                       
CONECT   43   10   23                                                       
CONECT   44   11   24                                                       
CONECT   45   21   24                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0039176
HETATM    1  O1  UNL     1      -5.693  -2.610   2.267  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.754  -2.539   0.874  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.394  -2.156   0.293  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.075  -0.916   0.828  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.767  -0.534   0.523  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.620   0.782   0.832  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.322   1.625  -0.190  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.951   1.281  -0.745  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.021   1.406   0.236  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.297   1.142  -0.150  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.584  -0.284  -0.560  1.00  0.00           C  
HETATM   12  O5  UNL     1       2.902  -0.349  -0.892  1.00  0.00           O  
HETATM   13  C8  UNL     1       3.431  -1.516  -1.300  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.892  -2.119  -2.560  1.00  0.00           C  
HETATM   15  O6  UNL     1       1.556  -2.420  -2.557  1.00  0.00           O  
HETATM   16  O7  UNL     1       4.800  -1.256  -1.563  1.00  0.00           O  
HETATM   17  C10 UNL     1       5.473  -2.428  -1.387  1.00  0.00           C  
HETATM   18  C11 UNL     1       6.821  -2.106  -0.759  1.00  0.00           C  
HETATM   19  O8  UNL     1       7.577  -3.241  -0.542  1.00  0.00           O  
HETATM   20  C12 UNL     1       4.699  -3.318  -0.484  1.00  0.00           C  
HETATM   21  O9  UNL     1       5.379  -3.527   0.727  1.00  0.00           O  
HETATM   22  C13 UNL     1       3.458  -2.511  -0.189  1.00  0.00           C  
HETATM   23  O10 UNL     1       3.585  -1.894   1.038  1.00  0.00           O  
HETATM   24  O11 UNL     1       1.748   1.969  -1.173  1.00  0.00           O  
HETATM   25  C14 UNL     1       2.307   3.086  -0.629  1.00  0.00           C  
HETATM   26  C15 UNL     1       1.527   4.347  -0.923  1.00  0.00           C  
HETATM   27  O12 UNL     1       2.146   5.436  -0.345  1.00  0.00           O  
HETATM   28  C16 UNL     1       2.569   2.874   0.823  1.00  0.00           C  
HETATM   29  O13 UNL     1       1.717   3.655   1.590  1.00  0.00           O  
HETATM   30  C17 UNL     1       2.196   1.426   1.040  1.00  0.00           C  
HETATM   31  O14 UNL     1       1.532   1.217   2.247  1.00  0.00           O  
HETATM   32  O15 UNL     1      -2.217   2.928   0.351  1.00  0.00           O  
HETATM   33  C18 UNL     1      -3.551   3.197   0.642  1.00  0.00           C  
HETATM   34  C19 UNL     1      -3.767   4.658   0.971  1.00  0.00           C  
HETATM   35  O16 UNL     1      -3.394   5.477  -0.112  1.00  0.00           O  
HETATM   36  C20 UNL     1      -4.262   2.866  -0.642  1.00  0.00           C  
HETATM   37  O17 UNL     1      -5.544   2.367  -0.419  1.00  0.00           O  
HETATM   38  C21 UNL     1      -3.355   1.800  -1.232  1.00  0.00           C  
HETATM   39  O18 UNL     1      -2.766   2.377  -2.370  1.00  0.00           O  
HETATM   40  C22 UNL     1      -1.869  -1.463   1.301  1.00  0.00           C  
HETATM   41  O19 UNL     1      -2.334  -1.580   2.606  1.00  0.00           O  
HETATM   42  C23 UNL     1      -2.001  -2.827   0.649  1.00  0.00           C  
HETATM   43  O20 UNL     1      -1.299  -3.721   1.490  1.00  0.00           O  
HETATM   44  C24 UNL     1      -3.430  -3.235   0.661  1.00  0.00           C  
HETATM   45  O21 UNL     1      -3.607  -4.297  -0.237  1.00  0.00           O  
HETATM   46  H1  UNL     1      -5.777  -3.534   2.609  1.00  0.00           H  
HETATM   47  H2  UNL     1      -6.064  -3.550   0.519  1.00  0.00           H  
HETATM   48  H3  UNL     1      -6.530  -1.814   0.613  1.00  0.00           H  
HETATM   49  H4  UNL     1      -4.551  -2.104  -0.810  1.00  0.00           H  
HETATM   50  H5  UNL     1      -2.620  -0.766  -0.559  1.00  0.00           H  
HETATM   51  H6  UNL     1      -0.923   0.230  -1.100  1.00  0.00           H  
HETATM   52  H7  UNL     1      -0.675   1.971  -1.569  1.00  0.00           H  
HETATM   53  H8  UNL     1       0.875  -0.571  -1.322  1.00  0.00           H  
HETATM   54  H9  UNL     1       1.415  -0.962   0.325  1.00  0.00           H  
HETATM   55  H10 UNL     1       3.194  -1.489  -3.443  1.00  0.00           H  
HETATM   56  H11 UNL     1       3.440  -3.083  -2.719  1.00  0.00           H  
HETATM   57  H12 UNL     1       1.321  -3.300  -2.214  1.00  0.00           H  
HETATM   58  H13 UNL     1       5.700  -2.968  -2.330  1.00  0.00           H  
HETATM   59  H14 UNL     1       6.618  -1.585   0.190  1.00  0.00           H  
HETATM   60  H15 UNL     1       7.324  -1.377  -1.429  1.00  0.00           H  
HETATM   61  H16 UNL     1       8.440  -3.179  -1.021  1.00  0.00           H  
HETATM   62  H17 UNL     1       4.482  -4.300  -0.932  1.00  0.00           H  
HETATM   63  H18 UNL     1       5.755  -4.426   0.741  1.00  0.00           H  
HETATM   64  H19 UNL     1       2.571  -3.171  -0.153  1.00  0.00           H  
HETATM   65  H20 UNL     1       4.518  -1.823   1.327  1.00  0.00           H  
HETATM   66  H21 UNL     1       3.312   3.231  -1.125  1.00  0.00           H  
HETATM   67  H22 UNL     1       0.499   4.192  -0.507  1.00  0.00           H  
HETATM   68  H23 UNL     1       1.463   4.428  -2.030  1.00  0.00           H  
HETATM   69  H24 UNL     1       2.242   6.135  -1.065  1.00  0.00           H  
HETATM   70  H25 UNL     1       3.608   3.034   1.136  1.00  0.00           H  
HETATM   71  H26 UNL     1       2.162   4.501   1.798  1.00  0.00           H  
HETATM   72  H27 UNL     1       3.103   0.808   1.044  1.00  0.00           H  
HETATM   73  H28 UNL     1       1.886   1.842   2.948  1.00  0.00           H  
HETATM   74  H29 UNL     1      -3.928   2.601   1.476  1.00  0.00           H  
HETATM   75  H30 UNL     1      -3.206   4.970   1.853  1.00  0.00           H  
HETATM   76  H31 UNL     1      -4.837   4.860   1.142  1.00  0.00           H  
HETATM   77  H32 UNL     1      -3.823   6.353  -0.069  1.00  0.00           H  
HETATM   78  H33 UNL     1      -4.342   3.760  -1.266  1.00  0.00           H  
HETATM   79  H34 UNL     1      -6.194   3.093  -0.331  1.00  0.00           H  
HETATM   80  H35 UNL     1      -3.896   0.894  -1.533  1.00  0.00           H  
HETATM   81  H36 UNL     1      -2.740   1.745  -3.125  1.00  0.00           H  
HETATM   82  H37 UNL     1      -0.801  -1.183   1.253  1.00  0.00           H  
HETATM   83  H38 UNL     1      -1.559  -1.719   3.219  1.00  0.00           H  
HETATM   84  H39 UNL     1      -1.524  -2.845  -0.350  1.00  0.00           H  
HETATM   85  H40 UNL     1      -1.875  -4.446   1.819  1.00  0.00           H  
HETATM   86  H41 UNL     1      -3.698  -3.636   1.667  1.00  0.00           H  
HETATM   87  H42 UNL     1      -3.609  -3.883  -1.143  1.00  0.00           H  
CONECT    1    2   46
CONECT    2    3   47   48
CONECT    3    4   44   49
CONECT    4    5
CONECT    5    6   40   50
CONECT    6    7
CONECT    7    8   32   38
CONECT    8    9   51   52
CONECT    9   10
CONECT   10   11   24   30
CONECT   11   12   53   54
CONECT   12   13
CONECT   13   14   16   22
CONECT   14   15   55   56
CONECT   15   57
CONECT   16   17
CONECT   17   18   20   58
CONECT   18   19   59   60
CONECT   19   61
CONECT   20   21   22   62
CONECT   21   63
CONECT   22   23   64
CONECT   23   65
CONECT   24   25
CONECT   25   26   28   66
CONECT   26   27   67   68
CONECT   27   69
CONECT   28   29   30   70
CONECT   29   71
CONECT   30   31   72
CONECT   31   73
CONECT   32   33
CONECT   33   34   36   74
CONECT   34   35   75   76
CONECT   35   77
CONECT   36   37   38   78
CONECT   37   79
CONECT   38   39   80
CONECT   39   81
CONECT   40   41   42   82
CONECT   41   83
CONECT   42   43   44   84
CONECT   43   85
CONECT   44   45   86
CONECT   45   87
END

HMDB0039176
     RDKit          3D
Nystose
 87 90  0  0  0  0  0  0  0  0999 V2000
   -5.6931   -2.6097    2.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545   -2.5388    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941   -2.1562    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752   -0.9163    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -0.5337    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202    0.7821    0.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    1.6248   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    1.2813   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    1.4060    0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967    1.1421   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -0.2842   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -0.3492   -0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313   -1.5164   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -2.1189   -2.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -2.4200   -2.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -1.2565   -1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725   -2.4282   -1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214   -2.1058   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5770   -3.2414   -0.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985   -3.3182   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790   -3.5270    0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -2.5112   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -1.8944    1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    1.9686   -1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073    3.0859   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    4.3470   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    5.4356   -0.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    2.8737    0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    3.6552    1.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    1.4265    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    1.2171    2.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167    2.9277    0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    3.1973    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669    4.6579    0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    5.4775   -0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2616    2.8657   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443    2.3674   -0.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    1.8002   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655    2.3769   -2.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -1.4628    1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -1.5797    2.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -2.8273    0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994   -3.7211    1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -3.2353    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068   -4.2974   -0.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775   -3.5343    2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0641   -3.5500    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5302   -1.8137    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511   -2.1035   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -0.7657   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    0.2302   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    1.9705   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -0.5710   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151   -0.9622    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937   -1.4886   -3.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -3.0832   -2.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   -3.3004   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995   -2.9677   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6179   -1.5848    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3240   -1.3770   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4397   -3.1789   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -4.3003   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546   -4.4264    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711   -3.1709   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184   -1.8234    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    3.2311   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    4.1923   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    4.4275   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423    6.1351   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    3.0343    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    4.5014    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034    0.8082    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    1.8417    2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283    2.6008    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    4.9704    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370    4.8598    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234    6.3531   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3423    3.7598   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1944    3.0928   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    0.8936   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401    1.7450   -3.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012   -1.1829    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   -1.7192    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -2.8455   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -4.4460    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985   -3.6361    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090   -3.8831   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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  7 32  1  0
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 45 87  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,1-Kestotetraose	HMDB
b-D-Fructofuranosyl-(2->1)-b-D-fructofuranosyl-(2->1)-b-D-fructofuranosyl a-D-glucopyranoside, 9ci	HMDB
Fungitetraose	HMDB
Nystose trihydrate	HMDB
O-Fructofuranosyl-2-1-O-fructofuranosyl-2-1-fructofuranosyl glucopyranoside	MeSH
O-beta-D-Fru(2-1)-O-beta-D-fru-(2-1)-O-beta-D-fru-(2-1)-alpha-D-GLC	MeSH
Nystose	MeSH

Chemical Formula

C₂₄H₄₂O₂₁

Average Molecular Weight

666.5777

Monoisotopic Molecular Weight

666.221858406

IUPAC Name

2-{[2-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

13133-07-8

SMILES

OCC1OC(CO)(OCC2(OCC3(OC4OC(CO)C(O)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2

InChI Key

FLDFNEBHEXLZRX-UHFFFAOYSA-N

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
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

an inulin (NYSTOSE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039176)
Cytoplasm (HMDB: HMDB0039176)

Source

Exogenous

Exogenous (HMDB: HMDB0039176)

Food

Food (HMDB: HMDB0039176)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039176)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	134 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	745 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-7.7	ChemAxon
logS	0.05	ALOGPS
pKa (Strongest Acidic)	11.54	ChemAxon
pKa (Strongest Basic)	-3.7	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	13	ChemAxon
Refractivity	134.48 m³·mol⁻¹	ChemAxon
Polarizability	60.99 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	244.419	31661259
DarkChem	[M-H]-	231.238	31661259
DeepCCS	[M+H]+	237.469	30932474
DeepCCS	[M-H]-	235.074	30932474
DeepCCS	[M-2H]-	267.958	30932474
DeepCCS	[M+Na]+	243.317	30932474
AllCCS	[M+H]+	235.9	32859911
AllCCS	[M+H-H2O]+	235.3	32859911
AllCCS	[M+NH4]+	236.4	32859911
AllCCS	[M+Na]+	236.5	32859911
AllCCS	[M-H]-	228.2	32859911
AllCCS	[M+Na-2H]-	229.4	32859911
AllCCS	[M+HCOO]-	230.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.78 minutes	32390414
Predicted by Siyang on May 30, 2022	13.5196 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.08 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	506.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1010.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	248.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	29.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	207.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	95.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	397.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	331.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	947.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	752.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	92.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1329.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	276.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	403.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	619.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	546.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	689.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nystose	OCC1OC(CO)(OCC2(OCC3(OC4OC(CO)C(O)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O	3574.6	Standard polar	33892256
Nystose	OCC1OC(CO)(OCC2(OCC3(OC4OC(CO)C(O)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O	5123.5	Standard non polar	33892256
Nystose	OCC1OC(CO)(OCC2(OCC3(OC4OC(CO)C(O)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O	5175.7	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018703

KNApSAcK ID

Not Available

Chemspider ID

2938505

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3707011

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Nystose (HMDB0039176)

MOL for HMDB0039176 (Nystose)

3D MOL for HMDB0039176 (Nystose)

3D SDF for HMDB0039176 (Nystose)

3D-SDF for HMDB0039176 (Nystose)

PDB for HMDB0039176 (Nystose)

3D PDB for HMDB0039176 (Nystose)

SMILES for HMDB0039176 (Nystose)

INCHI for HMDB0039176 (Nystose)

Structure for HMDB0039176 (Nystose)

3D Structure for HMDB0039176 (Nystose)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized