NP-MRD: Showing NP-Card for Batataoside IV (NP0085242)

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Record Information

Version

2.0

Created at

2022-04-29 05:49:22 UTC

Updated at

2022-04-29 05:49:22 UTC

NP-MRD ID

NP0085242

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Batataoside IV

Description

Batataoside IV is found in Ipomoea batatas . Based on a literature review very few articles have been published on (2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy}-6-hydroxy-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]Hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207492D          

 78 83  0  0  1  0            999 V2000
    1.3799   -0.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050   -0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765    0.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364   -1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660   -1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643   -1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251   -0.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858    0.6556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4153    1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137    0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5416    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2712    0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494    1.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    0.7096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2267   -0.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595    1.1488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5906    1.9732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8923    2.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202    2.3584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3514    3.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    1.9192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7481    2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    1.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283    0.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    0.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    1.2028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7736    1.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157    0.8163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6458    0.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157    1.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2887    1.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    1.8379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3346    2.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282    2.9863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1849    3.3150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8479    2.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543    2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    1.5135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1740    1.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    1.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785    4.1347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0352    4.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    5.2831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4658    5.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594    6.5937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8963    7.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161    6.9225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4097    7.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791    6.4315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7358    6.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    5.6119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5485    5.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155    4.6256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7091    5.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    5.9362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1397    6.7559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5586    7.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    7.2468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4297    8.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    6.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9431    7.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    6.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1303    5.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    5.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    3.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    4.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8043    4.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    2.3288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9915    3.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 22 30  1  1  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 48  2  0  0  0  0
 41 49  1  0  0  0  0
 49 50  1  6  0  0  0
 51 50  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
 57 58  1  6  0  0  0
 57 59  1  0  0  0  0
 51 59  1  0  0  0  0
 59 60  1  6  0  0  0
 49 61  1  0  0  0  0
 61 62  1  1  0  0  0
 63 62  1  1  0  0  0
 63 64  1  0  0  0  0
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 40 73  1  0  0  0  0
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 74 75  1  6  0  0  0
 38 76  1  0  0  0  0
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 76 78  1  0  0  0  0
 32 78  1  0  0  0  0
M  END

     RDKit          3D

162167  0  0  0  0  0  0  0  0999 V2000
   11.2935   -2.5578    1.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4466   -1.5495    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6263   -0.1899    1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8218    0.9027    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3521    0.5881    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4868    1.6756    0.5311 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9320    1.9167   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7483    0.8107   -1.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140    1.1619   -3.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104   -0.0265   -3.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281   -0.1903   -4.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    0.8877   -4.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    0.3975   -3.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    1.4165   -3.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    0.7760   -2.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    1.7457   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308    2.8601   -1.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682    1.5659    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    0.8539    1.0194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3808   -0.2877    1.6715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1955   -0.7948    0.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294   -1.4220    1.0851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7026   -2.4022    0.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2284   -2.7954   -1.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8725    0.7087   -2.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0277    0.0736    0.0444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9635    1.0032    0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5378    2.3159    0.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8424    2.7776    1.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    3.5040    2.2763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0244    4.9572    2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9517    3.3679    2.4327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2799    2.4115    3.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558    3.1481    1.1399 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.2045   -2.3453    3.3936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6045   -3.7410    3.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7628   -2.1500    4.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4445   -0.8057    4.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -1.2376    1.9882 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3654   -2.6038    2.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -0.5842    2.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    0.6324    2.7506 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3677    0.4968    2.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459    1.4306    1.5915 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8609    0.9768    0.1122 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7186    1.7260   -0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547   -0.5027    0.0915 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8624   -0.8386   -1.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -1.0527    1.2934 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7927   -2.1500    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694   -0.2324    2.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631    1.0917    1.7549 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2063    1.2241    0.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    1.5863    2.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2710    2.1095    2.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292207492D          

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    0.7106    5.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    3.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    4.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8043    4.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    2.3288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9915    3.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 22 30  1  1  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 48  2  0  0  0  0
 41 49  1  0  0  0  0
 49 50  1  6  0  0  0
 51 50  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
 57 58  1  6  0  0  0
 57 59  1  0  0  0  0
 51 59  1  0  0  0  0
 59 60  1  6  0  0  0
 49 61  1  0  0  0  0
 61 62  1  1  0  0  0
 63 62  1  1  0  0  0
 63 64  1  0  0  0  0
 64 65  1  6  0  0  0
 64 66  1  0  0  0  0
 66 67  1  6  0  0  0
 66 68  1  0  0  0  0
 68 69  1  1  0  0  0
 68 70  1  0  0  0  0
 70 71  1  6  0  0  0
 70 72  1  0  0  0  0
 63 72  1  0  0  0  0
 40 73  1  0  0  0  0
 73 74  1  0  0  0  0
 61 74  1  0  0  0  0
 74 75  1  6  0  0  0
 38 76  1  0  0  0  0
 76 77  1  6  0  0  0
 76 78  1  0  0  0  0
 32 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085242

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12O[C@@H](C)[C@H](O[C@@H]3O[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4C)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(=O)[C@@H](C)CC)[C@@]([H])(OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@]3([H])O[C@H](C)[C@H](O)[C@H](O)[C@@]3([H])O1)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C51H88O23/c1-9-11-17-20-29-21-18-15-13-12-14-16-19-22-30(52)68-40-38(60)49(71-41-36(58)34(56)27(7)65-50(41)67-29)66-28(8)39(40)70-51-44(69-45(61)23(3)10-2)42(72-48-37(59)35(57)33(55)26(6)64-48)43(46(62)74-51)73-47-24(4)31(53)32(54)25(5)63-47/h23-29,31-44,46-51,53-60,62H,9-22H2,1-8H3/t23-,24+,25-,26-,27+,28-,29-,31-,32-,33-,34-,35+,36-,37+,38+,39-,40-,41+,42+,43+,44+,46+,47-,48-,49-,50-,51+/m0/s1

> <INCHI_KEY>
ZZUQUNUHFBVHGM-RUOZIKCTSA-N

> <FORMULA>
C51H88O23

> <MOLECULAR_WEIGHT>
1069.242

> <EXACT_MASS>
1068.571639094

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
112.11324056345872

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy}-6-hydroxy-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
4.537914145999998

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.94920288218326

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.186177742145253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.579321629030175

> <JCHEM_POLAR_SURFACE_AREA>
326.97

> <JCHEM_REFRACTIVITY>
252.28640000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy}-6-hydroxy-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       2.576  -0.057   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.129  -0.586   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.143   0.597   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.139  -2.271   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.443  -3.091   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.804  -2.372   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.108  -3.191   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.470  -2.472   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.773  -3.292   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.135  -2.573   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.193  -1.034   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.555  -0.315   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.613   1.224   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.975   1.943   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.279   1.123   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.641   1.842   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.944   1.022   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.306   1.741   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.866   2.523   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.948   1.325   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       7.890  -0.214   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       6.644   2.144   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.703   3.683   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.399   4.503   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.064   4.402   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.123   5.941   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.368   3.583   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.730   4.302   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.310   2.044   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0       6.586   0.605   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0       5.283   1.425   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.979   2.245   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       5.177   3.212   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       2.456   1.524   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.072   0.112   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.963   1.901   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      -0.539   2.242   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0       0.788   3.431   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.625   4.044   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.799   5.574   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.212   6.188   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.449   5.272   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.275   3.742   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.512   2.825   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.925   3.439   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.338   1.295   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.575   0.379   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.862   3.128   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.387   7.718   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.799   8.332   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.974   9.862   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.736  10.778   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.911  12.308   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.673  13.225   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.323  12.922   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.498  14.452   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.561  12.006   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.973  12.619   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -5.386  10.475   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -6.624   9.559   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -1.149   8.634   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.324  10.165   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.086  11.081   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.261  12.611   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -1.043  13.938   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.977  13.527   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       0.802  15.057   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       2.389  12.914   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       3.627  13.830   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       2.564  11.384   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       3.977  10.770   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       1.327  10.467   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       0.438   6.491   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       0.264   8.021   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       1.501   8.937   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       2.026   4.347   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       1.851   5.877   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       3.438   3.733   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   36                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   13   20                                                       
CONECT   20   19   21   22   29                                             
CONECT   21   20                                                            
CONECT   22   20   23   30   31                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20                                                       
CONECT   30   22                                                            
CONECT   31   22   32                                                       
CONECT   32   31   33   34   78                                             
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    3   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39   76                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   73                                                  
CONECT   41   40   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   43                                                            
CONECT   49   41   50   61                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   59                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   51   60                                                  
CONECT   60   59                                                            
CONECT   61   49   62   74                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   72                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   63                                                       
CONECT   73   40   74                                                       
CONECT   74   73   61   75                                                  
CONECT   75   74                                                            
CONECT   76   38   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   32                                                       
MASTER        0    0    0    0    0    0    0    0   78    0  166    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy}-6-hydroxy-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0,]hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoic acid	Generator

Chemical Formula

C₅₁H₈₈O₂₃

Average Mass

1069.2420 Da

Monoisotopic Mass

1068.57164 Da

IUPAC Name

(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy}-6-hydroxy-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12O[C@@H](C)[C@H](O[C@@H]3O[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4C)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(=O)[C@@H](C)CC)[C@@]([H])(OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@]3([H])O[C@H](C)[C@H](O)[C@H](O)[C@@]3([H])O1)[C@H]2O

InChI Identifier

InChI=1S/C51H88O23/c1-9-11-17-20-29-21-18-15-13-12-14-16-19-22-30(52)68-40-38(60)49(71-41-36(58)34(56)27(7)65-50(41)67-29)66-28(8)39(40)70-51-44(69-45(61)23(3)10-2)42(72-48-37(59)35(57)33(55)26(6)64-48)43(46(62)74-51)73-47-24(4)31(53)32(54)25(5)63-47/h23-29,31-44,46-51,53-60,62H,9-22H2,1-8H3/t23-,24+,25-,26-,27+,28-,29-,31-,32-,33-,34-,35+,36-,37+,38+,39-,40-,41+,42+,43+,44+,46+,47-,48-,49-,50-,51+/m0/s1

InChI Key

ZZUQUNUHFBVHGM-RUOZIKCTSA-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
Ipomoea batatas	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	1.95	ALOGPS
logP	4.54	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.19	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	326.97 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	252.29 m³·mol⁻¹	ChemAxon
Polarizability	112.11 Å³	ChemAxon
Number of Rings	6	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

C00055031

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

163183826

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Batataoside IV (NP0085242)

MOL for NP0085242 (Batataoside IV)

3D MOL for NP0085242 (Batataoside IV)

3D SDF for NP0085242 (Batataoside IV)

3D-SDF for NP0085242 (Batataoside IV)

PDB for NP0085242 (Batataoside IV)

3D PDB for NP0085242 (Batataoside IV)

SMILES for NP0085242 (Batataoside IV)

INCHI for NP0085242 (Batataoside IV)

Structure for NP0085242 (Batataoside IV)

3D Structure for NP0085242 (Batataoside IV)