NP-MRD: Showing NP-Card for (+)-Perisaccharide C (NP0073659)

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Record Information

Version

1.0

Created at

2022-04-28 18:53:11 UTC

Updated at

2022-04-28 18:53:11 UTC

NP-MRD ID

NP0073659

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Perisaccharide C

Description

(2S,3R,4S,5S,6R)-5-hydroxy-2-{[(2R,3R,4S,6S)-6-{[(2S,3R,4S,6S)-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3R,4R)-4-methoxy-2-methyl-6-oxooxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetate 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. (+)-Perisaccharide C is found in Periploca forrestii, Periploca forrestii Schltr. and Periploca sepium Bge. . Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-5-hydroxy-2-{[(2R,3R,4S,6S)-6-{[(2S,3R,4S,6S)-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3R,4R)-4-methoxy-2-methyl-6-oxooxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220532D          

 54 58  0  0  1  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  1  0  0  0
 13 17  1  6  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  1  0  0  0
 28 29  1  0  0  0  0
 21 30  1  1  0  0  0
 20 31  1  1  0  0  0
 12 32  1  6  0  0  0
 32 33  1  0  0  0  0
  3 34  1  1  0  0  0
  1 35  1  6  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  6  0  0  0
 39 43  1  1  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 44 50  1  0  0  0  0
 50 51  1  6  0  0  0
 45 52  1  6  0  0  0
 52 53  1  0  0  0  0
 37 54  1  1  0  0  0
M  END

     RDKit          3D

114118  0  0  0  0  0  0  0  0999 V2000
    0.8216    3.1744    2.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    3.0096    1.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    1.7295    1.4568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0503    1.7202    1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727    2.0317    0.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8819    1.1887    0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791    1.8468    0.1140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6754    1.4102   -1.2339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7969    1.7385   -2.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7826   -0.0950   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -0.4226   -0.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0734   -0.2814   -0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8027   -1.4216   -0.4596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4795   -1.6314   -1.8121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5471   -1.4990   -2.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9364   -2.9941   -1.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1009   -3.6081   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8032   -4.7865   -0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6774   -2.7136    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9368   -1.3677    0.5422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4418   -1.2254    1.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0285   -0.1112    2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3598    0.0886    1.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0880    1.4334    1.1631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3565    2.2286    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830    1.8243   -0.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    0.6569   -0.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7042    0.3181   -2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    0.9811    0.2142 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9270    1.6969   -0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    1.0767   -0.4681 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7640    0.8855   -1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044   -0.2206   -1.6430 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1431   -1.2763   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -2.4641   -1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    0.3528   -0.6499 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6330   -0.7521   -0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9201   -0.6675   -0.8164 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0718   -1.5919   -1.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026   -1.7695   -2.2012 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9968   -3.0431   -1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2660   -0.5639   -1.9041 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5949   -0.9005   -2.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2581   -0.1649   -0.4484 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4108   -0.5299    0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0122    0.6258    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101   -0.8038    0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7040   -0.2115    1.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7067   -0.9053    2.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3836   -0.2832    3.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0096   -2.1441    2.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    0.9054    0.5519 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1733    1.7305    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072    1.7542    0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    3.0043    3.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    2.6238    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153    4.2611    2.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    1.1727    2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121    0.7817    2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029    2.5373    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    3.0725    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9851    2.9495    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6285    1.9327   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582    0.9464   -2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7470   -0.4294   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567   -0.5988   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6394   -1.5610    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2529   -2.3566   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3547   -0.9762   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0913   -1.8387   -3.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7002   -2.2037   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2274   -0.4559   -3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6608   -3.2174    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7238   -2.5091    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6657   -0.5392    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1483   -0.2580    2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6749   -0.0118    3.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8896    0.7987    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622    1.7194    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1350    3.3188    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8980    2.0906    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9557    1.9343    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -0.1907   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -0.4709   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -0.0364   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    1.2172   -2.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    0.0075    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    0.0768    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879    0.6299   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    1.8031   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -0.4783   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484   -2.4369   -2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266   -3.2119   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -2.8849   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    1.0986   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004    0.3193   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4165   -1.8518   -3.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8989   -2.8447   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4026   -3.6997   -2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2576   -3.6988   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0093    0.2897   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
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 37 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0073659

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2O)O[C@@H]2[C@@H](C)OC(=O)C[C@H]2OC)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](OC)[C@H]2OC(C)=O)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O18/c1-15-29(40)34(44-10)35(50-20(6)37)36(49-15)54-33-19(5)48-28(14-24(33)43-9)53-32-18(4)47-27(13-23(32)42-8)51-30-16(2)46-26(11-21(30)38)52-31-17(3)45-25(39)12-22(31)41-7/h15-19,21-24,26-36,38,40H,11-14H2,1-10H3/t15-,16-,17-,18+,19-,21+,22-,23+,24+,26+,27+,28+,29+,30-,31-,32-,33-,34+,35-,36+/m1/s1

> <INCHI_KEY>
QMGCPFHDOFHSKK-GABWPXQBSA-N

> <FORMULA>
C36H60O18

> <MOLECULAR_WEIGHT>
780.858

> <EXACT_MASS>
780.377965092

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.02203962613942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-5-hydroxy-2-{[(2R,3R,4S,6S)-6-{[(2S,3R,4S,6S)-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3R,4R)-4-methoxy-2-methyl-6-oxooxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.8366381393333333

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.008655797296747

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.068260705387988

> <JCHEM_PKA_STRONGEST_BASIC>
-3.259345570359687

> <JCHEM_POLAR_SURFACE_AREA>
203.81999999999996

> <JCHEM_REFRACTIVITY>
178.9995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-5-hydroxy-2-{[(2R,3R,4S,6S)-6-{[(2S,3R,4S,6S)-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3R,4R)-4-methoxy-2-methyl-6-oxooxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2    6   35                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   32                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   31                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   29                                                       
CONECT   29   28                                                            
CONECT   30   21                                                            
CONECT   31   20                                                            
CONECT   32   12   33                                                       
CONECT   33   32                                                            
CONECT   34    3                                                            
CONECT   35    1   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   54                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   36   42                                                  
CONECT   42   41                                                            
CONECT   43   39   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   44   51                                                  
CONECT   51   50                                                            
CONECT   52   45   53                                                       
CONECT   53   52                                                            
CONECT   54   37                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5S,6R)-5-Hydroxy-2-{[(2R,3R,4S,6S)-6-{[(2S,3R,4S,6S)-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3R,4R)-4-methoxy-2-methyl-6-oxooxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetic acid	Generator

Chemical Formula

C₃₆H₆₀O₁₈

Average Mass

780.8580 Da

Monoisotopic Mass

780.37797 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2O)O[C@@H]2[C@@H](C)OC(=O)C[C@H]2OC)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](OC)[C@H]2OC(C)=O)[C@@H](C)O1

InChI Identifier

InChI=1S/C36H60O18/c1-15-29(40)34(44-10)35(50-20(6)37)36(49-15)54-33-19(5)48-28(14-24(33)43-9)53-32-18(4)47-27(13-23(32)42-8)51-30-16(2)46-26(11-21(30)38)52-31-17(3)45-25(39)12-22(31)41-7/h15-19,21-24,26-36,38,40H,11-14H2,1-10H3/t15-,16-,17-,18+,19-,21+,22-,23+,24+,26+,27+,28+,29+,30-,31-,32-,33-,34+,35-,36+/m1/s1

InChI Key

QMGCPFHDOFHSKK-GABWPXQBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Periploca forrestii	LOTUS Database	35616633
Periploca forrestii Schltr.	Plant	KNApSAcK
Periploca sepium BGE.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
O-glycosyl compound
Glycosyl compound
Delta_valerolactone
Delta valerolactone
Oxane
Dicarboxylic acid or derivatives
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	0.96	ALOGPS
logP	1.84	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	203.82 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	179 m³·mol⁻¹	ChemAxon
Polarizability	81.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162961932

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Perisaccharide C (NP0073659)

MOL for NP0073659 ((+)-Perisaccharide C)

3D MOL for NP0073659 ((+)-Perisaccharide C)

3D SDF for NP0073659 ((+)-Perisaccharide C)

3D-SDF for NP0073659 ((+)-Perisaccharide C)

PDB for NP0073659 ((+)-Perisaccharide C)

3D PDB for NP0073659 ((+)-Perisaccharide C)

SMILES for NP0073659 ((+)-Perisaccharide C)

INCHI for NP0073659 ((+)-Perisaccharide C)

Structure for NP0073659 ((+)-Perisaccharide C)

3D Structure for NP0073659 ((+)-Perisaccharide C)