NP-MRD: Showing NP-Card for one unit of glucose and two units of fructose 5 (NP0030441)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 21:47:48 UTC

Updated at

2021-08-20 00:00:17 UTC

NP-MRD ID

NP0030441

Secondary Accession Numbers

None

Natural Product Identification

Common Name

one unit of glucose and two units of fructose 5

Provided By

JEOL Database JEOL Logo

Description

1-Kestose, also known as 1-kestotriose or DQR, 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. 1-Kestose has been detected, but not quantified in, several different foods, such as common buckwheats (Fagopyrum esculentum), common wheats (Triticum aestivum), mammee apples (Mammea americana), ginsengs (Panax), and pulses. This could make 1-kestose a potential biomarker for the consumption of these foods. 1-Kestose is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. one unit of glucose and two units of fructose 5 is found in Arctium umbrosum, Asparagus officinalis L., Campanula rapunculus, Daphnia pulex, Helianthus tuberosus, Saussurea costus, Solanum lycopersicum and Taraxacum officinale. one unit of glucose and two units of fructose 5 was first documented in 1991 (PMID: 1663421). Based on a literature review a small amount of articles have been published on 1-Kestose (PMID: 34285860) (PMID: 34199921) (PMID: 33849681).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123473D          

 66 68  0  0  0  0            999 V2000
    2.0751    1.3923   -3.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.4111   -3.7831 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2161   -0.5751   -2.6239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0651   -1.0792   -2.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -1.9439   -1.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4893   -1.2613    0.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -0.7095    0.9503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2379    0.5313    0.3277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7611    1.8090    0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.3166    0.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1717    2.9229   -1.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3500    3.3930   -1.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    1.3196    0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    1.8036    0.6656 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0539    0.9196    1.8732 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9888   -0.4645    1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    3.2710    1.0451 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0138    4.1452    0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    3.3786    1.2005 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6706    3.0343    2.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785   -0.2396    2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -0.6622    3.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4715   -1.5421    4.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0165   -2.5530    3.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -1.3900    2.8873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8866   -0.4816    2.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -1.8162    1.4620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8647   -3.1233    1.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -3.1584   -1.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0757   -4.0581   -0.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -2.6798   -1.8320 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1088   -3.7971   -2.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -1.7048   -3.0038 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4641   -1.1783   -3.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    0.8847   -3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.9377   -3.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446   -0.0909   -4.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -0.0193   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -2.3249   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    0.5115    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.5095   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    3.7615   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    2.1924   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    2.7153   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    1.6736   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    1.0663    2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625    1.1330    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -0.5391    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    3.5250    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    3.9667   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    4.3790    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    2.4583    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477    0.2272    3.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   -2.0269    4.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -0.9452    4.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -2.1072    2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -2.2202    3.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -1.0131    2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -1.8889    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -3.0796    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -3.7420   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -3.9772    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -2.2187   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -4.4521   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -2.2462   -3.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -1.9518   -3.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
  7 21  1  0  0  0  0
  5 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 33 34  1  0  0  0  0
 31 32  1  0  0  0  0
 29 30  1  0  0  0  0
  2  1  1  0  0  0  0
 23 24  1  0  0  0  0
  7  6  1  6  0  0  0
 25 26  1  0  0  0  0
 21 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 10 13  1  0  0  0  0
 27 28  1  0  0  0  0
 17 18  1  0  0  0  0
 22 25  1  0  0  0  0
 19 20  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 25 27  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
 14 15  1  0  0  0  0
  7 27  1  0  0  0  0
 15 16  1  0  0  0  0
  3  2  1  0  0  0  0
  5  6  1  0  0  0  0
 10  9  1  1  0  0  0
  1 35  1  0  0  0  0
 22 53  1  1  0  0  0
 25 57  1  1  0  0  0
 27 59  1  6  0  0  0
 26 58  1  0  0  0  0
 28 60  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
  5 39  1  1  0  0  0
 33 65  1  6  0  0  0
 34 66  1  0  0  0  0
 31 63  1  1  0  0  0
 32 64  1  0  0  0  0
 29 61  1  6  0  0  0
 30 62  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  1  0  0  0
 14 45  1  6  0  0  0
 17 49  1  1  0  0  0
 19 51  1  6  0  0  0
 18 50  1  0  0  0  0
 20 52  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
M  END

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
    2.0751    1.3923   -3.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.4111   -3.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -0.5751   -2.6239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0651   -1.0792   -2.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -1.9439   -1.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4893   -1.2613    0.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -0.7095    0.9503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2379    0.5313    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    1.8090    0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.3166    0.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1717    2.9229   -1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    3.3930   -1.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    1.3196    0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    1.8036    0.6656 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0539    0.9196    1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888   -0.4645    1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    3.2710    1.0451 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0138    4.1452    0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    3.3786    1.2005 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6706    3.0343    2.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785   -0.2396    2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -0.6622    3.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4715   -1.5421    4.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -2.5530    3.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -1.3900    2.8873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8866   -0.4816    2.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -1.8162    1.4620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8647   -3.1233    1.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -3.1584   -1.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0757   -4.0581   -0.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -2.6798   -1.8320 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1088   -3.7971   -2.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -1.7048   -3.0038 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4641   -1.1783   -3.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    0.8847   -3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.9377   -3.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446   -0.0909   -4.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -0.0193   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -2.3249   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    0.5115    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.5095   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    3.7615   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    2.1924   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    2.7153   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    1.6736   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    1.0663    2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625    1.1330    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -0.5391    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    3.5250    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    3.9667   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    4.3790    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    2.4583    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477    0.2272    3.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   -2.0269    4.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -0.9452    4.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -2.1072    2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -2.2202    3.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -1.0131    2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -1.8889    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -3.0796    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -3.7420   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -3.9772    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -2.2187   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -4.4521   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -2.2462   -3.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -1.9518   -3.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
  7 21  1  0
  5 29  1  0
 29 31  1  0
 31 33  1  0
 33  3  1  0
  3  4  1  0
  4  5  1  0
 33 34  1  0
 31 32  1  0
 29 30  1  0
  2  1  1  0
 23 24  1  0
  7  6  1  6
 25 26  1  0
 21 22  1  0
 13 14  1  0
 14 17  1  0
 17 19  1  0
 10 19  1  0
 10 13  1  0
 27 28  1  0
 17 18  1  0
 22 25  1  0
 19 20  1  0
  7  8  1  0
 10 11  1  0
 25 27  1  0
 11 12  1  0
  8  9  1  0
 14 15  1  0
  7 27  1  0
 15 16  1  0
  3  2  1  0
  5  6  1  0
 10  9  1  1
  1 35  1  0
 22 53  1  1
 25 57  1  1
 27 59  1  6
 26 58  1  0
 28 60  1  0
  8 40  1  0
  8 41  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
  5 39  1  1
 33 65  1  6
 34 66  1  0
 31 63  1  1
 32 64  1  0
 29 61  1  6
 30 62  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  1
 14 45  1  6
 17 49  1  1
 19 51  1  6
 18 50  1  0
 20 52  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
M  END


  Mrv1652306192123473D          

 66 68  0  0  0  0            999 V2000
    2.0751    1.3923   -3.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.4111   -3.7831 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2161   -0.5751   -2.6239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0651   -1.0792   -2.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -1.9439   -1.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4893   -1.2613    0.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -0.7095    0.9503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2379    0.5313    0.3277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7611    1.8090    0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.3166    0.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1717    2.9229   -1.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3500    3.3930   -1.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    1.3196    0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    1.8036    0.6656 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0539    0.9196    1.8732 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9888   -0.4645    1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    3.2710    1.0451 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0138    4.1452    0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    3.3786    1.2005 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6706    3.0343    2.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785   -0.2396    2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -0.6622    3.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4715   -1.5421    4.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0165   -2.5530    3.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -1.3900    2.8873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8866   -0.4816    2.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -1.8162    1.4620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8647   -3.1233    1.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -3.1584   -1.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0757   -4.0581   -0.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -2.6798   -1.8320 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1088   -3.7971   -2.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -1.7048   -3.0038 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4641   -1.1783   -3.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    0.8847   -3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.9377   -3.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446   -0.0909   -4.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -0.0193   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -2.3249   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    0.5115    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.5095   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    3.7615   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    2.1924   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    2.7153   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    1.6736   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    1.0663    2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625    1.1330    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -0.5391    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    3.5250    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    3.9667   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    4.3790    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    2.4583    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477    0.2272    3.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   -2.0269    4.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -0.9452    4.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -2.1072    2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -2.2202    3.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -1.0131    2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -1.8889    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -3.0796    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -3.7420   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -3.9772    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -2.2187   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -4.4521   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -2.2462   -3.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -1.9518   -3.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
  7 21  1  0  0  0  0
  5 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 33 34  1  0  0  0  0
 31 32  1  0  0  0  0
 29 30  1  0  0  0  0
  2  1  1  0  0  0  0
 23 24  1  0  0  0  0
  7  6  1  6  0  0  0
 25 26  1  0  0  0  0
 21 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 10 13  1  0  0  0  0
 27 28  1  0  0  0  0
 17 18  1  0  0  0  0
 22 25  1  0  0  0  0
 19 20  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 25 27  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
 14 15  1  0  0  0  0
  7 27  1  0  0  0  0
 15 16  1  0  0  0  0
  3  2  1  0  0  0  0
  5  6  1  0  0  0  0
 10  9  1  1  0  0  0
  1 35  1  0  0  0  0
 22 53  1  1  0  0  0
 25 57  1  1  0  0  0
 27 59  1  6  0  0  0
 26 58  1  0  0  0  0
 28 60  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
  5 39  1  1  0  0  0
 33 65  1  6  0  0  0
 34 66  1  0  0  0  0
 31 63  1  1  0  0  0
 32 64  1  0  0  0  0
 29 61  1  6  0  0  0
 30 62  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  1  0  0  0
 14 45  1  6  0  0  0
 17 49  1  1  0  0  0
 19 51  1  6  0  0  0
 18 50  1  0  0  0  0
 20 52  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030441

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_KEY>
VAWYEUIPHLMNNF-OESPXIITSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.015165417859244

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

> <ALOGPS_LOGP>
-3.20

> <JCHEM_LOGP>
-6.125130709333333

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.113863276635147

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.654540561163941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.45402502077361

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
101.6248

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(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

$$$$

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
    2.0751    1.3923   -3.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.4111   -3.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -0.5751   -2.6239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0651   -1.0792   -2.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -1.9439   -1.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4893   -1.2613    0.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -0.7095    0.9503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2379    0.5313    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    1.8090    0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.3166    0.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1717    2.9229   -1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    3.3930   -1.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    1.3196    0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    1.8036    0.6656 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0539    0.9196    1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888   -0.4645    1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    3.2710    1.0451 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0138    4.1452    0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    3.3786    1.2005 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6706    3.0343    2.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785   -0.2396    2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -0.6622    3.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4715   -1.5421    4.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -2.5530    3.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -1.3900    2.8873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8866   -0.4816    2.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -1.8162    1.4620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8647   -3.1233    1.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -3.1584   -1.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0757   -4.0581   -0.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -2.6798   -1.8320 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1088   -3.7971   -2.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -1.7048   -3.0038 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4641   -1.1783   -3.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    0.8847   -3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.9377   -3.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446   -0.0909   -4.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -0.0193   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -2.3249   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    0.5115    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.5095   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    3.7615   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    2.1924   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    2.7153   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    1.6736   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    1.0663    2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625    1.1330    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -0.5391    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    3.5250    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    3.9667   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    4.3790    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    2.4583    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477    0.2272    3.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   -2.0269    4.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -0.9452    4.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -2.1072    2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -2.2202    3.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -1.0131    2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -1.8889    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -3.0796    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -3.7420   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -3.9772    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -2.2187   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -4.4521   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -2.2462   -3.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -1.9518   -3.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
  7 21  1  0
  5 29  1  0
 29 31  1  0
 31 33  1  0
 33  3  1  0
  3  4  1  0
  4  5  1  0
 33 34  1  0
 31 32  1  0
 29 30  1  0
  2  1  1  0
 23 24  1  0
  7  6  1  6
 25 26  1  0
 21 22  1  0
 13 14  1  0
 14 17  1  0
 17 19  1  0
 10 19  1  0
 10 13  1  0
 27 28  1  0
 17 18  1  0
 22 25  1  0
 19 20  1  0
  7  8  1  0
 10 11  1  0
 25 27  1  0
 11 12  1  0
  8  9  1  0
 14 15  1  0
  7 27  1  0
 15 16  1  0
  3  2  1  0
  5  6  1  0
 10  9  1  1
  1 35  1  0
 22 53  1  1
 25 57  1  1
 27 59  1  6
 26 58  1  0
 28 60  1  0
  8 40  1  0
  8 41  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
  5 39  1  1
 33 65  1  6
 34 66  1  0
 31 63  1  1
 32 64  1  0
 29 61  1  6
 30 62  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  1
 14 45  1  6
 17 49  1  1
 19 51  1  6
 18 50  1  0
 20 52  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
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       2.075   1.392  -3.759  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.037   0.411  -3.783  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.216  -0.575  -2.624  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.065  -1.079  -2.226  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.010  -1.944  -1.089  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.489  -1.261   0.074  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.510  -0.710   0.950  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.238   0.531   0.328  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.761   1.809   0.796  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.456   2.317   0.215  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.172   2.923  -1.182  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.350   3.393  -1.841  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.472   1.320   0.097  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.713   1.804   0.666  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.054   0.920   1.873  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.989  -0.465   1.507  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.518   3.271   1.045  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.014   4.145   0.029  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.010   3.379   1.200  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.671   3.034   2.561  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.179  -0.240   2.133  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.510  -0.662   3.323  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.472  -1.542   4.102  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.016  -2.553   3.248  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.782  -1.390   2.887  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.887  -0.482   2.892  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.477  -1.816   1.462  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.865  -3.123   1.471  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.920  -3.158  -1.397  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.076  -4.058  -0.291  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.306  -2.680  -1.832  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.109  -3.797  -2.248  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.179  -1.705  -3.004  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.464  -1.178  -3.353  0.00  0.00           O+0
HETATM   35  H   UNK     0       2.915   0.885  -3.819  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.081   0.938  -3.706  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.045  -0.091  -4.757  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.657  -0.019  -1.795  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.002  -2.325  -0.928  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.291   0.511   0.624  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.242   0.509  -0.763  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.528   3.761  -1.092  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.312   2.192  -1.835  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.598   2.715  -2.514  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.479   1.674  -0.107  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.355   1.066   2.700  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.063   1.133   2.239  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.139  -0.539   1.016  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.059   3.525   1.963  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.525   3.967  -0.805  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.612   4.379   1.007  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.120   2.458   2.485  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.748   0.227   3.917  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.018  -2.027   4.952  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.309  -0.945   4.481  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.748  -2.107   2.761  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.029  -2.220   3.557  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.704  -1.013   2.877  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.375  -1.889   0.840  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.109  -3.080   2.109  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.477  -3.742  -2.213  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.277  -3.977   0.273  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.848  -2.219  -0.997  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.013  -4.452  -1.526  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.805  -2.246  -3.882  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.067  -1.952  -3.330  0.00  0.00           H+0
CONECT    1    2   35                                                       
CONECT    2    1    3   36   37                                             
CONECT    3   33    4    2   38                                             
CONECT    4    3    5                                                       
CONECT    5   29    4    6   39                                             
CONECT    6    7    5                                                       
CONECT    7   21    6    8   27                                             
CONECT    8    7    9   40   41                                             
CONECT    9    8   10                                                       
CONECT   10   19   13   11    9                                             
CONECT   11   10   12   42   43                                             
CONECT   12   11   44                                                       
CONECT   13   14   10                                                       
CONECT   14   13   17   15   45                                             
CONECT   15   14   16   46   47                                             
CONECT   16   15   48                                                       
CONECT   17   14   19   18   49                                             
CONECT   18   17   50                                                       
CONECT   19   17   10   20   51                                             
CONECT   20   19   52                                                       
CONECT   21    7   22                                                       
CONECT   22   23   21   25   53                                             
CONECT   23   22   24   54   55                                             
CONECT   24   23   56                                                       
CONECT   25   26   22   27   57                                             
CONECT   26   25   58                                                       
CONECT   27   28   25    7   59                                             
CONECT   28   27   60                                                       
CONECT   29    5   31   30   61                                             
CONECT   30   29   62                                                       
CONECT   31   29   33   32   63                                             
CONECT   32   31   64                                                       
CONECT   33   31    3   34   65                                             
CONECT   34   33   66                                                       
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    5                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
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
    2.0751    1.3923   -3.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.4111   -3.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -0.5751   -2.6239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0651   -1.0792   -2.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -1.9439   -1.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4893   -1.2613    0.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -0.7095    0.9503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2379    0.5313    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    1.8090    0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.3166    0.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1717    2.9229   -1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    3.3930   -1.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    1.3196    0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    1.8036    0.6656 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0539    0.9196    1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888   -0.4645    1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    3.2710    1.0451 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0138    4.1452    0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    3.3786    1.2005 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6706    3.0343    2.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785   -0.2396    2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -0.6622    3.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4715   -1.5421    4.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -2.5530    3.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -1.3900    2.8873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8866   -0.4816    2.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -1.8162    1.4620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8647   -3.1233    1.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -3.1584   -1.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0757   -4.0581   -0.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -2.6798   -1.8320 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1088   -3.7971   -2.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -1.7048   -3.0038 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4641   -1.1783   -3.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    0.8847   -3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.9377   -3.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446   -0.0909   -4.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -0.0193   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -2.3249   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    0.5115    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.5095   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    3.7615   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    2.1924   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    2.7153   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    1.6736   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    1.0663    2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625    1.1330    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -0.5391    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    3.5250    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    3.9667   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    4.3790    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    2.4583    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477    0.2272    3.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   -2.0269    4.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -0.9452    4.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -2.1072    2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -2.2202    3.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -1.0131    2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -1.8889    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -3.0796    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -3.7420   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -3.9772    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -2.2187   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -4.4521   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -2.2462   -3.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -1.9518   -3.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
  7 21  1  0
  5 29  1  0
 29 31  1  0
 31 33  1  0
 33  3  1  0
  3  4  1  0
  4  5  1  0
 33 34  1  0
 31 32  1  0
 29 30  1  0
  2  1  1  0
 23 24  1  0
  7  6  1  6
 25 26  1  0
 21 22  1  0
 13 14  1  0
 14 17  1  0
 17 19  1  0
 10 19  1  0
 10 13  1  0
 27 28  1  0
 17 18  1  0
 22 25  1  0
 19 20  1  0
  7  8  1  0
 10 11  1  0
 25 27  1  0
 11 12  1  0
  8  9  1  0
 14 15  1  0
  7 27  1  0
 15 16  1  0
  3  2  1  0
  5  6  1  0
 10  9  1  1
  1 35  1  0
 22 53  1  1
 25 57  1  1
 27 59  1  6
 26 58  1  0
 28 60  1  0
  8 40  1  0
  8 41  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
  5 39  1  1
 33 65  1  6
 34 66  1  0
 31 63  1  1
 32 64  1  0
 29 61  1  6
 30 62  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  1
 14 45  1  6
 17 49  1  1
 19 51  1  6
 18 50  1  0
 20 52  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
M  END

View in JSmol

Synonyms

Value	Source
1-Kestotriose	ChEBI
1F-beta-D-Fructosylsucrose	ChEBI
1(F)-beta-D-Fructosylsucrose	ChEBI
[beta-D-Fru-(2->1)]2-alpha-D-glup	ChEBI
beta-D-Fru-(2->1)-beta-D-fru-(2->1)-alpha-D-glup	ChEBI
beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside	ChEBI
O-beta-D-Fructofuranosyl-(2->1)-O-beta-D-fructofuranosyl-(2->1)-alpha-D-glucopyranoside	ChEBI
1F-b-D-Fructosylsucrose	Generator
1F-Β-D-fructosylsucrose	Generator
1(F)-b-D-Fructosylsucrose	Generator
1(F)-Β-D-fructosylsucrose	Generator
[b-D-Fru-(2->1)]2-a-D-glup	Generator
[Β-D-fru-(2->1)]2-α-D-glup	Generator
b-D-Fru-(2->1)-b-D-fru-(2->1)-a-D-glup	Generator
Β-D-fru-(2->1)-β-D-fru-(2->1)-α-D-glup	Generator
b-D-Fructofuranosyl-(2->1)-b-D-fructofuranosyl a-D-glucopyranoside	Generator
Β-D-fructofuranosyl-(2->1)-β-D-fructofuranosyl α-D-glucopyranoside	Generator
O-b-D-Fructofuranosyl-(2->1)-O-b-D-fructofuranosyl-(2->1)-a-D-glucopyranoside	Generator
O-Β-D-fructofuranosyl-(2->1)-O-β-D-fructofuranosyl-(2->1)-α-D-glucopyranoside	Generator
alpha-D-Fructofuranosyl-alpha-D-fructofuranosyl-alpha-D-glucopyranoside	HMDB
beta-D-Fruf-(2->1)-beta-D-fruf-(2->1)-alpha-D-glup	HMDB
DQR	HMDB
Panose	HMDB
1-Kestose	KEGG

Chemical Formula

C₁₈H₃₂O₁₆

Average Mass

504.4371 Da

Monoisotopic Mass

504.16903 Da

IUPAC Name

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

Traditional Name

(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)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(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])O[C@]([H])(C([H])([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/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1

InChI Key

VAWYEUIPHLMNNF-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
Allium victorialis	KNApSAcK Database	22123792
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Arctium umbrosum	LOTUS Database	35616633
Asparagus officinalis	JEOL database	Fukushi, E.,et al, Magn. Reson. Chem. 38, 1005 (2000)
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Campanula rapunculus	LOTUS Database	35616633
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Daphnia pulex	LOTUS Database	35616633
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Helianthus tuberosus	LOTUS Database	35616633
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Marsdenia tomentosa	KNApSAcK Database	22123792
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Saussurea costus	LOTUS Database	35616633
Solanum lycopersicum	LOTUS Database	35616633
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Taraxacum officinale	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
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

trisaccharide (CHEBI:16885 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.2	ALOGPS
logP	-6.1	ChemAxon
logS	0.16	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	46.02 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

HMDB0011729

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

PDB ID

ChEBI ID

Good Scents ID

References

General References

De Bruyn A, Van Loo J: The identification by 1H- and 13C-n.m.r. spectroscopy of sucrose, 1-kestose, and neokestose in mixtures present in plant extracts. Carbohydr Res. 1991 Apr 2;211(1):131-6. doi: 10.1016/0008-6215(91)84151-4. [PubMed:1663421 ]
Tominaga K, Tsuchiya A, Nakano O, Kuroki Y, Oka K, Minemura A, Matsumoto A, Takahashi M, Kadota Y, Tochio T, Niwa Y, Yoshida T, Sato M, Yokoo T, Hashimoto S, Yokoyama J, Matsuzawa J, Fujimori K, Terai S: Increase in muscle mass associated with the prebiotic effects of 1-kestose in super-elderly patients with sarcopenia. Biosci Microbiota Food Health. 2021;40(3):150-155. doi: 10.12938/bmfh.2020-063. Epub 2021 Feb 20. [PubMed:34285860 ]
Mikula A, Tomaszewicz W, Dziurka M, Kazmierczak A, Grzyb M, Sobczak M, Zdankowski P, Rybczynski J: The Origin of the Cyathea delgadii Sternb. Somatic Embryos Is Determined by the Developmental State of Donor Tissue and Mutual Balance of Selected Metabolites. Cells. 2021 Jun 4;10(6). pii: cells10061388. doi: 10.3390/cells10061388. [PubMed:34199921 ]
Tatsuoka M, Osaki Y, Ohsaka F, Tsuruta T, Kadota Y, Tochio T, Hino S, Morita T, Sonoyama K: Consumption of indigestible saccharides and administration of Bifidobacterium pseudolongum reduce mucosal serotonin in murine colonic mucosa. Br J Nutr. 2021 Apr 14:1-13. doi: 10.1017/S0007114521001306. [PubMed:33849681 ]
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 5 (NP0030441)

MOL for NP0030441 (one unit of glucose and two units of fructose 5)

3D MOL for NP0030441 (one unit of glucose and two units of fructose 5)

3D SDF for NP0030441 (one unit of glucose and two units of fructose 5)

3D-SDF for NP0030441 (one unit of glucose and two units of fructose 5)

PDB for NP0030441 (one unit of glucose and two units of fructose 5)

3D PDB for NP0030441 (one unit of glucose and two units of fructose 5)

SMILES for NP0030441 (one unit of glucose and two units of fructose 5)

INCHI for NP0030441 (one unit of glucose and two units of fructose 5)

Structure for NP0030441 (one unit of glucose and two units of fructose 5)

3D Structure for NP0030441 (one unit of glucose and two units of fructose 5)