NP-MRD: Showing NP-Card for one unit of glucose and two units of fructose 4 (NP0030440)

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Record Information

Version

2.0

Created at

2021-06-19 21:47:46 UTC

Updated at

2021-06-29 23:58:25 UTC

NP-MRD ID

NP0030440

Secondary Accession Numbers

None

Natural Product Identification

Common Name

one unit of glucose and two units of fructose 4

Provided By

JEOL Database JEOL Logo

Description

Neokestose 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. one unit of glucose and two units of fructose 4 is found in Asparagus officinalis L. one unit of glucose and two units of fructose 4 was first documented in 2018 (PMID: 29931209). Based on a literature review a significant number of articles have been published on Neokestose (PMID: 33785821) (PMID: 33153319) (PMID: 31826524) (PMID: 30926006) (PMID: 30897484) (PMID: 30885325).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123473D          

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M  END

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M  END


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   -2.0703   -5.0394   -1.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5317   -2.7415   -3.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2175   -0.4994    3.3195 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2267   -1.9279    3.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6370    1.5351    3.6456 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9158    1.9973    4.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1316    0.5663   -0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550    1.6610   -1.6780 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7961    1.4574   -3.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2251    1.8472    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    3.0561    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272   -0.4150    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -1.4813    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3378    1.9998   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7112   -4.2833    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -3.9863   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0543   -2.1511   -3.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -0.4641   -2.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911    0.5933   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461   -0.1574    4.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -2.1545    4.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -0.4571    3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163    0.1960    5.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    1.9652    4.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    1.8718    3.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967    2.4418   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    0.0959    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    0.8173   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    0.6469   -3.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 21 23  1  0  0  0  0
 33 34  1  0  0  0  0
 15 16  1  0  0  0  0
 31 32  1  0  0  0  0
 14 23  1  0  0  0  0
  5  6  1  0  0  0  0
 18 19  1  0  0  0  0
  6  7  1  0  0  0  0
 14 17  1  0  0  0  0
  3  2  1  0  0  0  0
 19 20  1  0  0  0  0
  2  1  1  0  0  0  0
  5  8  1  1  0  0  0
 14 13  1  1  0  0  0
 21 22  1  0  0  0  0
 17 18  1  0  0  0  0
 23 24  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
  4  3  1  0  0  0  0
  3 33  1  0  0  0  0
 33 31  1  0  0  0  0
  5 31  1  0  0  0  0
  9 29  1  0  0  0  0
 29 27  1  0  0  0  0
 27 25  1  0  0  0  0
 25 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
 18 49  1  6  0  0  0
 21 53  1  1  0  0  0
 23 55  1  6  0  0  0
 22 54  1  0  0  0  0
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  3 38  1  6  0  0  0
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 12 44  1  0  0  0  0
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 11 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0030440

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1

> <INCHI_KEY>
HQFMTRMPFIZQJF-OESPXIITSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.438

> <EXACT_MASS>
504.16903495

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.902856019884275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.22

> <JCHEM_LOGP>
-6.125130709333333

> <ALOGPS_LOGS>
0.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.113945453991244

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.654707164441886

> <JCHEM_PKA_STRONGEST_BASIC>
-3.455826066052418

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
101.62480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.11e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
    0.4641    2.0847   -0.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    3.0156   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    3.0139   -1.4948 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8508    2.5193    0.4646 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8894    3.2842    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    2.3813    2.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2769    1.9631    2.2074 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9886    1.4520    1.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    0.0063    1.9042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4975   -0.4242    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8911   -0.4356   -0.5241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8000    0.7813   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4040   -2.6502   -1.0434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0253   -4.0115   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -5.0394   -1.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6129    0.0532   -2.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2267   -1.9279    3.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7913   -0.3750    5.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9158    1.9973    4.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    1.8134   -0.7237 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1316    0.5663   -0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550    1.6610   -1.6780 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7961    1.4574   -3.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5048    3.9461    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2251    1.8472    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    3.0561    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272   -0.4150    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5949   -2.1545    4.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -0.4571    3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163    0.1960    5.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5758    1.8718    3.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967    2.4418   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    0.0959    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    0.8173   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    0.6469   -3.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
 21 23  1  0
 33 34  1  0
 15 16  1  0
 31 32  1  0
 14 23  1  0
  5  6  1  0
 18 19  1  0
  6  7  1  0
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  3  2  1  0
 19 20  1  0
  2  1  1  0
  5  8  1  1
 14 13  1  1
 21 22  1  0
 17 18  1  0
 23 24  1  0
 18 21  1  0
 14 15  1  0
  4  3  1  0
  3 33  1  0
 33 31  1  0
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  9 29  1  0
 29 27  1  0
 27 25  1  0
 25 11  1  0
 11 10  1  0
 10  9  1  0
 25 26  1  0
 27 28  1  0
 29 30  1  0
 12 13  1  0
 11 12  1  0
  9  8  1  0
 18 49  1  6
 21 53  1  1
 23 55  1  6
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 24 56  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
  3 38  1  6
 33 65  1  1
 31 63  1  6
 34 66  1  0
 32 64  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  2 36  1  0
  2 37  1  0
  1 35  1  0
  9 42  1  1
 25 57  1  1
 26 58  1  0
 27 59  1  6
 28 60  1  0
 29 61  1  1
 30 62  1  0
 12 44  1  0
 12 45  1  0
 11 43  1  6
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0       0.464   2.085  -0.994  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.179   3.016  -1.810  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.673   3.014  -1.495  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.877   3.400  -0.114  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.851   2.519   0.465  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.889   3.284   1.307  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.738   2.381   2.026  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.231   1.489   1.259  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.277   1.963   2.207  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.989   1.452   1.836  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.910   0.006   1.904  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.498  -0.424   1.457  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.583  -0.246   0.039  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.891  -0.436  -0.524  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.800   0.781  -0.250  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.315   1.995  -0.820  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.499  -1.643  -0.019  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.404  -2.650  -1.043  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.025  -4.011  -0.465  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.070  -5.039  -1.450  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.380  -2.147  -2.050  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.532  -2.741  -3.333  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.685  -0.662  -2.041  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.613   0.053  -2.655  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.218  -0.499   3.320  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.227  -1.928   3.366  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.583   0.017   3.775  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.791  -0.375   5.142  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.637   1.535   3.646  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.916   1.997   4.093  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.527   1.813  -0.724  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.132   0.566  -0.390  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.355   1.661  -1.678  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.796   1.457  -3.013  0.00  0.00           O+0
HETATM   35  H   UNK     0       0.772   2.216  -0.070  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.998   2.757  -2.857  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.751   4.004  -1.615  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.158   3.775  -2.120  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.392   3.923   2.044  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.505   3.946   0.688  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.225   1.847   1.365  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.208   3.056   2.189  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.627  -0.415   1.187  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.668  -1.481   1.683  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.250   0.188   1.964  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.924   0.948   0.824  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.804   0.599  -0.649  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.338   2.000  -0.731  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.387  -2.736  -1.525  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.711  -4.283   0.344  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.021  -3.986  -0.029  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.769  -4.660  -2.300  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.350  -2.332  -1.719  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.054  -2.151  -3.951  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.598  -0.464  -2.615  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.191   0.593  -1.950  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.446  -0.157   4.021  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.595  -2.155   4.246  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.392  -0.457   3.205  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.516   0.196   5.471  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.902   1.965   4.337  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.576   1.872   3.376  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.297   2.442  -1.188  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.490   0.096   0.181  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.716   0.817  -1.393  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.340   0.647  -3.009  0.00  0.00           H+0
CONECT    1    2   35                                                       
CONECT    2    3    1   36   37                                             
CONECT    3    2    4   33   38                                             
CONECT    4    5    3                                                       
CONECT    5    4    6    8   31                                             
CONECT    6    5    7   39   40                                             
CONECT    7    6   41                                                       
CONECT    8    5    9                                                       
CONECT    9   29   10    8   42                                             
CONECT   10   11    9                                                       
CONECT   11   25   10   12   43                                             
CONECT   12   13   11   44   45                                             
CONECT   13   14   12                                                       
CONECT   14   23   17   13   15                                             
CONECT   15   16   14   46   47                                             
CONECT   16   15   48                                                       
CONECT   17   14   18                                                       
CONECT   18   19   17   21   49                                             
CONECT   19   18   20   50   51                                             
CONECT   20   19   52                                                       
CONECT   21   23   22   18   53                                             
CONECT   22   21   54                                                       
CONECT   23   21   14   24   55                                             
CONECT   24   23   56                                                       
CONECT   25   27   11   26   57                                             
CONECT   26   25   58                                                       
CONECT   27   29   25   28   59                                             
CONECT   28   27   60                                                       
CONECT   29    9   27   30   61                                             
CONECT   30   29   62                                                       
CONECT   31   32   33    5   63                                             
CONECT   32   31   64                                                       
CONECT   33   34    3   31   65                                             
CONECT   34   33   66                                                       
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
CONECT   65   33                                                            
CONECT   66   34                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

RDKit          3D

66 68  0  0  0  0  0  0  0  0999 V2000
    0.4641    2.0847   -0.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    3.0156   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    3.0139   -1.4948 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8765    3.4004   -0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508    2.5193    0.4646 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8894    3.2842    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    2.3813    2.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    1.4891    1.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    1.9631    2.2074 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9886    1.4520    1.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    0.0063    1.9042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4975   -0.4242    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   -0.2462    0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -0.4356   -0.5241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8000    0.7813   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    1.9946   -0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -1.6430   -0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -2.6502   -1.0434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0253   -4.0115   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -5.0394   -1.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -2.1469   -2.0504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5317   -2.7415   -3.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -0.6622   -2.0410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6129    0.0532   -2.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -0.4994    3.3195 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2267   -1.9279    3.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    0.0168    3.7746 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7913   -0.3750    5.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    1.5351    3.6456 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9158    1.9973    4.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    1.8134   -0.7237 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1316    0.5663   -0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550    1.6610   -1.6780 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7961    1.4574   -3.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722    2.2162   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    2.7569   -2.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    4.0042   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    3.7746   -2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    3.9230    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    3.9461    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2251    1.8472    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    3.0561    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272   -0.4150    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -1.4813    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    0.1875    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    0.9480    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042    0.5993   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    1.9998   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871   -2.7364   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -4.2833    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -3.9863   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   -4.6596   -2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501   -2.3319   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -2.1511   -3.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -0.4641   -2.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911    0.5933   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461   -0.1574    4.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -2.1545    4.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -0.4571    3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163    0.1960    5.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    1.9652    4.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    1.8718    3.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967    2.4418   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    0.0959    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    0.8173   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    0.6469   -3.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
 21 23  1  0
 33 34  1  0
 15 16  1  0
 31 32  1  0
 14 23  1  0
  5  6  1  0
 18 19  1  0
  6  7  1  0
 14 17  1  0
  3  2  1  0
 19 20  1  0
  2  1  1  0
  5  8  1  1
 14 13  1  1
 21 22  1  0
 17 18  1  0
 23 24  1  0
 18 21  1  0
 14 15  1  0
  4  3  1  0
  3 33  1  0
 33 31  1  0
  5 31  1  0
  9 29  1  0
 29 27  1  0
 27 25  1  0
 25 11  1  0
 11 10  1  0
 10  9  1  0
 25 26  1  0
 27 28  1  0
 29 30  1  0
 12 13  1  0
 11 12  1  0
  9  8  1  0
 18 49  1  6
 21 53  1  1
 23 55  1  6
 22 54  1  0
 24 56  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
  3 38  1  6
 33 65  1  1
 31 63  1  6
 34 66  1  0
 32 64  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  2 36  1  0
  2 37  1  0
  1 35  1  0
  9 42  1  1
 25 57  1  1
 26 58  1  0
 27 59  1  6
 28 60  1  0
 29 61  1  1
 30 62  1  0
 12 44  1  0
 12 45  1  0
 11 43  1  6
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₃₂O₁₆

Average Mass

504.4380 Da

Monoisotopic Mass

504.16903 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1

InChI Key

HQFMTRMPFIZQJF-OESPXIITSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Asparagus officinalis	JEOL database	Fukushi, E.,et al, Magn. Reson. Chem. 38, 1005 (2000)

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
Oxolane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
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
logP	-3.2	ALOGPS
logP	-6.1	ChemAxon
logS	0.08	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	101.62 m³·mol⁻¹	ChemAxon
Polarizability	45.9 Å³	ChemAxon
Number of Rings	3	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

10190530

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14282017

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rodrigo-Frutos D, Jimenez-Ortega E, Piedrabuena D, Ramirez-Escudero M, Miguez N, Plou FJ, Sanz-Aparicio J, Fernandez-Lobato M: New insights into the molecular mechanism behind mannitol and erythritol fructosylation by beta-fructofuranosidase from Schwanniomyces occidentalis. Sci Rep. 2021 Mar 30;11(1):7158. doi: 10.1038/s41598-021-86568-6. [PubMed:33785821 ]
Ni D, Xu W, Zhu Y, Pang X, Lv J, Mu W: Insight into the effects and biotechnological production of kestoses, the smallest fructooligosaccharides. Crit Rev Biotechnol. 2021 Feb;41(1):34-46. doi: 10.1080/07388551.2020.1844622. Epub 2020 Nov 5. [PubMed:33153319 ]
Zhang S, Zhang Q, An L, Zhang J, Li Z, Zhang J, Li Y, Tuerhong M, Ohizumi Y, Jin J, Xu J, Guo Y: A fructan from Anemarrhena asphodeloides Bunge showing neuroprotective and immunoregulatory effects. Carbohydr Polym. 2020 Feb 1;229:115477. doi: 10.1016/j.carbpol.2019.115477. Epub 2019 Oct 17. [PubMed:31826524 ]
Zhao P, Zhou H, Zhao C, Li X, Wang Y, Wang Y, Huang L, Gao W: Purification, characterization and immunomodulatory activity of fructans from Polygonatum odoratum and P. cyrtonema. Carbohydr Polym. 2019 Jun 15;214:44-52. doi: 10.1016/j.carbpol.2019.03.014. Epub 2019 Mar 8. [PubMed:30926006 ]
Nobre C, do Nascimento AKC, Silva SP, Coelho E, Coimbra MA, Cavalcanti MTH, Teixeira JA, Porto ALF: Process development for the production of prebiotic fructo-oligosaccharides by penicillium citreonigrum. Bioresour Technol. 2019 Jun;282:464-474. doi: 10.1016/j.biortech.2019.03.053. Epub 2019 Mar 12. [PubMed:30897484 ]
Menendez C, Martinez D, Perez ER, Musacchio A, Ramirez R, Lopez-Munguia A, Hernandez L: Engineered thermostable beta-fructosidase from Thermotoga maritima with enhanced fructooligosaccharides synthesis. Enzyme Microb Technol. 2019 Jun;125:53-62. doi: 10.1016/j.enzmictec.2019.02.002. Epub 2019 Feb 6. [PubMed:30885325 ]
Zaninette F, Lopes de Melo Rocha GA, Bom Pessoni RA, Braga MR, Simoes K, de Cassia Leone Figueiredo-Ribeiro R, Batista Fialho M: Production of inulin- and neolevan-type fructooligosaccharides by Penicillium janczewskii Zaleski CCIBt 3352. Biotechnol Appl Biochem. 2019 May;66(3):419-425. doi: 10.1002/bab.1738. Epub 2019 Feb 20. [PubMed:30758071 ]
Rodrigo-Frutos D, Piedrabuena D, Sanz-Aparicio J, Fernandez-Lobato M: Yeast cultures expressing the Ffase from Schwanniomyces occidentalis, a simple system to produce the potential prebiotic sugar 6-kestose. Appl Microbiol Biotechnol. 2019 Jan;103(1):279-289. doi: 10.1007/s00253-018-9446-y. Epub 2018 Oct 24. [PubMed:30357454 ]
Ueno K, Sonoda T, Yoshida M, Shiomi N, Onodera S: Purification, characterization, and functional analysis of a novel 6G&1-FEH mainly hydrolyzing neokestose from asparagus. J Exp Bot. 2018 Aug 14;69(18):4295-4308. doi: 10.1093/jxb/ery234. [PubMed:29931209 ]
He C, Yang Y, Zhao R, Qu J, Jin L, Lu L, Xu L, Xiao M: Rational designed mutagenesis of levansucrase from Bacillus licheniformis 8-37-0-1 for product specificity study. Appl Microbiol Biotechnol. 2018 Apr;102(7):3217-3228. doi: 10.1007/s00253-018-8854-3. Epub 2018 Mar 1. [PubMed:29497794 ]
Fukushi, E.,et al. (2000). Fukushi, E.,et al, Magn. Reson. Chem. 38, 1005 (2000). Mag. Reson. Chem..

Showing NP-Card for one unit of glucose and two units of fructose 4 (NP0030440)

MOL for NP0030440 (one unit of glucose and two units of fructose 4)

3D MOL for NP0030440 (one unit of glucose and two units of fructose 4)

3D SDF for NP0030440 (one unit of glucose and two units of fructose 4)

3D-SDF for NP0030440 (one unit of glucose and two units of fructose 4)

PDB for NP0030440 (one unit of glucose and two units of fructose 4)

3D PDB for NP0030440 (one unit of glucose and two units of fructose 4)

SMILES for NP0030440 (one unit of glucose and two units of fructose 4)

INCHI for NP0030440 (one unit of glucose and two units of fructose 4)

Structure for NP0030440 (one unit of glucose and two units of fructose 4)

3D Structure for NP0030440 (one unit of glucose and two units of fructose 4)