NP-MRD: Showing NP-Card for supinanitriloside D (NP0038408)

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Record Information

Version

2.0

Created at

2021-06-20 21:06:26 UTC

Updated at

2021-06-30 00:11:11 UTC

NP-MRD ID

NP0038408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

supinanitriloside D

Provided By

JEOL Database JEOL Logo

Description

supinanitriloside D is found in Euphorbia supina RAFINESQUE. supinanitriloside D was first documented in 2009 (Cai, W.-H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123063D          

 52 53  0  0  0  0            999 V2000
    3.5427    0.8049   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    1.3074    0.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5488    0.2952    1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -0.4536    2.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.6975   -0.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5681    3.0879   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    0.7547   -1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    0.6223   -2.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8193   -0.1621   -1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -0.2973   -2.5557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0623   -1.0751   -1.6785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0526   -0.5907   -0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937    0.6291   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    1.2984   -0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    1.0683    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181    2.1231    1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065    2.5685    3.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    3.5903    3.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    1.9906    3.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    2.4596    5.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192    0.9591    3.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781    0.4545    3.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.4827    2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -1.0190   -3.8940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0523   -1.0919   -4.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -0.2864   -4.7121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4844   -1.0509   -5.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904   -0.0797   -3.8855 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4252    0.6949   -4.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    0.6071    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -0.1305   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    1.5453   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.1934    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    1.7213   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    3.4002   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    3.8391   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    3.0937   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    1.6189   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    0.7079   -2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -1.0498   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594   -2.1261   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    2.5918    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391    3.7180    4.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    1.8892    5.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -0.1130    3.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -0.3301    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -2.0497   -3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -1.4013   -5.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    0.6747   -5.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -0.6237   -6.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -1.0457   -3.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.8644   -4.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
 16 17  2  0  0  0  0
  8 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 24  1  0  0  0  0
 24 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
  7  5  1  0  0  0  0
 11 12  1  0  0  0  0
 23 15  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  5  6  1  0  0  0  0
 15 13  1  0  0  0  0
  5  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  3  1  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  3  0  0  0  0
  8  7  1  0  0  0  0
 10 11  1  0  0  0  0
  5 34  1  1  0  0  0
 23 46  1  0  0  0  0
 16 42  1  0  0  0  0
  8 38  1  6  0  0  0
 24 47  1  1  0  0  0
 25 48  1  0  0  0  0
 26 49  1  6  0  0  0
 27 50  1  0  0  0  0
 28 51  1  1  0  0  0
 29 52  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 10 39  1  6  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  2 33  1  1  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
    3.5427    0.8049   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    1.3074    0.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5488    0.2952    1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -0.4536    2.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.6975   -0.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5681    3.0879   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    0.7547   -1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    0.6223   -2.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8193   -0.1621   -1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -0.2973   -2.5557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0623   -1.0751   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526   -0.5907   -0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937    0.6291   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    1.2984   -0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    1.0683    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181    2.1231    1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065    2.5685    3.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    3.5903    3.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    1.9906    3.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    2.4596    5.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192    0.9591    3.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781    0.4545    3.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.4827    2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -1.0190   -3.8940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0523   -1.0919   -4.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -0.2864   -4.7121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4844   -1.0509   -5.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904   -0.0797   -3.8855 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4252    0.6949   -4.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    0.6071    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -0.1305   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    1.5453   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.1934    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    1.7213   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    3.4002   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    3.8391   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    3.0937   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4711    0.7079   -2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -1.0498   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594   -2.1261   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    2.5918    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391    3.7180    4.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    1.8892    5.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -0.1130    3.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -0.3301    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -2.0497   -3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -1.4013   -5.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9721   -1.0457   -3.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.8644   -4.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  2  0
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  1 32  1  0
M  END


  Mrv1652306202123063D          

 52 53  0  0  0  0            999 V2000
    3.5427    0.8049   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    1.3074    0.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5488    0.2952    1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -0.4536    2.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.6975   -0.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5681    3.0879   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    0.7547   -1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    0.6223   -2.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8193   -0.1621   -1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -0.2973   -2.5557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0623   -1.0751   -1.6785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0526   -0.5907   -0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937    0.6291   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    1.2984   -0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    1.0683    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181    2.1231    1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065    2.5685    3.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    3.5903    3.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    1.9906    3.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    2.4596    5.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4252    0.6949   -4.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    0.6071    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -0.1305   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    1.5453   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.1934    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    1.7213   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    3.4002   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    3.8391   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    3.0937   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    1.6189   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    0.7079   -2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -1.0498   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594   -2.1261   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0391    3.7180    4.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    1.8892    5.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -0.1130    3.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -0.3301    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -2.0497   -3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -1.4013   -5.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    0.6747   -5.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -0.6237   -6.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -1.0457   -3.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.8644   -4.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
 16 17  2  0  0  0  0
  8 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 24  1  0  0  0  0
 24 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
  7  5  1  0  0  0  0
 11 12  1  0  0  0  0
 23 15  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  5  6  1  0  0  0  0
 15 13  1  0  0  0  0
  5  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  3  1  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  3  0  0  0  0
  8  7  1  0  0  0  0
 10 11  1  0  0  0  0
  5 34  1  1  0  0  0
 23 46  1  0  0  0  0
 16 42  1  0  0  0  0
  8 38  1  6  0  0  0
 24 47  1  1  0  0  0
 25 48  1  0  0  0  0
 26 49  1  6  0  0  0
 27 50  1  0  0  0  0
 28 51  1  1  0  0  0
 29 52  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 10 39  1  6  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  2 33  1  1  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1O[H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]([H])(C([H])([H])[H])[C@@]([H])(C#N)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO10/c1-7(5-19)8(2)28-18-16(25)15(24)14(23)12(29-18)6-27-17(26)9-3-10(20)13(22)11(21)4-9/h3-4,7-8,12,14-16,18,20-25H,6H2,1-2H3/t7-,8-,12-,14-,15+,16-,18-/m1/s1

> <INCHI_KEY>
BJSQAZHGKQFORZ-XMQDAKAPSA-N

> <FORMULA>
C18H23NO10

> <MOLECULAR_WEIGHT>
413.379

> <EXACT_MASS>
413.132195945

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.54459192076991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1R,2R)-1-cyano-1-methylpropan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
0.027697383666666506

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.237110121917022

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.107866516779536

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649092674795841

> <JCHEM_POLAR_SURFACE_AREA>
189.92999999999998

> <JCHEM_REFRACTIVITY>
95.19590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1R,2R)-1-cyano-1-methylpropan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
    3.5427    0.8049   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    1.3074    0.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5488    0.2952    1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -0.4536    2.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.6975   -0.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5681    3.0879   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    0.7547   -1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    0.6223   -2.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8193   -0.1621   -1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -0.2973   -2.5557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0623   -1.0751   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526   -0.5907   -0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937    0.6291   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    1.2984   -0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    1.0683    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181    2.1231    1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065    2.5685    3.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    3.5903    3.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    1.9906    3.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    2.4596    5.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192    0.9591    3.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781    0.4545    3.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.4827    2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -1.0190   -3.8940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0523   -1.0919   -4.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -0.2864   -4.7121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4844   -1.0509   -5.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904   -0.0797   -3.8855 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4252    0.6949   -4.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    0.6071    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -0.1305   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    1.5453   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.1934    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    1.7213   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    3.4002   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    3.8391   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    3.0937   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    1.6189   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    0.7079   -2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -1.0498   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594   -2.1261   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    2.5918    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391    3.7180    4.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    1.8892    5.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -0.1130    3.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -0.3301    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -2.0497   -3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -1.4013   -5.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    0.6747   -5.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -0.6237   -6.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -1.0457   -3.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.8644   -4.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 16 17  2  0
  8 28  1  0
 28 26  1  0
 26 24  1  0
 24 10  1  0
 10  9  1  0
  9  8  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
  7  5  1  0
 11 12  1  0
 23 15  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
  5  6  1  0
 15 13  1  0
  5  2  1  0
 15 16  1  0
  2  3  1  0
 13 12  1  0
  2  1  1  0
  3  4  3  0
  8  7  1  0
 10 11  1  0
  5 34  1  1
 23 46  1  0
 16 42  1  0
  8 38  1  6
 24 47  1  1
 25 48  1  0
 26 49  1  6
 27 50  1  0
 28 51  1  1
 29 52  1  0
 11 40  1  0
 11 41  1  0
 10 39  1  6
 18 43  1  0
 20 44  1  0
 22 45  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
  2 33  1  1
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.543   0.805  -0.055  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.180   1.307   0.423  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.549   0.295   1.295  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.048  -0.454   2.030  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.218   1.698  -0.726  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.568   3.088  -1.266  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.331   0.755  -1.802  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.124   0.622  -2.567  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.819  -0.162  -1.845  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.067  -0.297  -2.556  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.062  -1.075  -1.679  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.053  -0.591  -0.323  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.594   0.629  -0.107  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.213   1.298  -0.916  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.280   1.068   1.276  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.018   2.123   1.831  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.707   2.568   3.109  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.426   3.590   3.657  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.665   1.991   3.826  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.375   2.460   5.078  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.919   0.959   3.270  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.878   0.455   3.999  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.226   0.483   2.002  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.844  -1.019  -3.894  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.052  -1.092  -4.650  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.777  -0.286  -4.712  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.484  -1.051  -5.892  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.490  -0.080  -3.886  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.425   0.695  -4.653  0.00  0.00           O+0
HETATM   30  H   UNK     0       4.202   0.607   0.798  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.458  -0.131  -0.620  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.038   1.545  -0.690  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.346   2.193   1.051  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.188   1.721  -0.345  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.857   3.400  -2.037  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.551   3.839  -0.470  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.557   3.094  -1.737  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.285   1.619  -2.775  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.471   0.708  -2.730  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.080  -1.050  -2.084  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.759  -2.126  -1.614  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.826   2.592   1.276  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.039   3.718   4.547  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.637   1.889   5.380  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.330  -0.113   3.410  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.648  -0.330   1.571  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.511  -2.050  -3.717  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.784  -1.401  -5.540  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.165   0.675  -5.072  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.304  -0.624  -6.285  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.972  -1.046  -3.690  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.176   0.864  -4.050  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    5    3    1   33                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    7    6    2   34                                             
CONECT    6    5   35   36   37                                             
CONECT    7    5    8                                                       
CONECT    8   28    9    7   38                                             
CONECT    9   10    8                                                       
CONECT   10   24    9   11   39                                             
CONECT   11   12   10   40   41                                             
CONECT   12   11   13                                                       
CONECT   13   14   15   12                                                  
CONECT   14   13                                                            
CONECT   15   23   13   16                                                  
CONECT   16   17   15   42                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   43                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19   44                                                       
CONECT   21   19   22   23                                                  
CONECT   22   21   45                                                       
CONECT   23   15   21   46                                                  
CONECT   24   26   10   25   47                                             
CONECT   25   24   48                                                       
CONECT   26   28   24   27   49                                             
CONECT   27   26   50                                                       
CONECT   28    8   26   29   51                                             
CONECT   29   28   52                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    8                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   16                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

RDKit          3D

52 53  0  0  0  0  0  0  0  0999 V2000
    3.5427    0.8049   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    1.3074    0.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5488    0.2952    1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -0.4536    2.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.6975   -0.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5681    3.0879   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    0.7547   -1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    0.6223   -2.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8193   -0.1621   -1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0181    2.1231    1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065    2.5685    3.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    3.5903    3.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    1.9906    3.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    2.4596    5.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192    0.9591    3.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781    0.4545    3.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.4827    2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -1.0190   -3.8940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0523   -1.0919   -4.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -0.2864   -4.7121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4844   -1.0509   -5.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904   -0.0797   -3.8855 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4252    0.6949   -4.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    0.6071    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -0.1305   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    1.5453   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.1934    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    1.7213   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    3.4002   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    3.8391   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    3.0937   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    1.6189   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    0.7079   -2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -1.0498   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6370    1.8892    5.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -0.1130    3.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -0.3301    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -2.0497   -3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -1.4013   -5.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    0.6747   -5.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -0.6237   -6.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -1.0457   -3.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.8644   -4.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  2  0
  8 28  1  0
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  9  8  1  0
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  7  5  1  0
 11 12  1  0
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  5  6  1  0
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  5  2  1  0
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  2  3  1  0
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  2  1  1  0
  3  4  3  0
  8  7  1  0
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  5 34  1  1
 23 46  1  0
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  8 38  1  6
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 22 45  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
  2 33  1  1
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₃NO₁₀

Average Mass

413.3790 Da

Monoisotopic Mass

413.13220 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-6-{[(1R,2R)-1-cyano-1-methylpropan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[(2R,3S,4S,5R,6R)-6-{[(1R,2R)-1-cyano-1-methylpropan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C(O[H])=C1O[H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]([H])(C([H])([H])[H])[C@@]([H])(C#N)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C18H23NO10/c1-7(5-19)8(2)28-18-16(25)15(24)14(23)12(29-18)6-27-17(26)9-3-10(20)13(22)11(21)4-9/h3-4,7-8,12,14-16,18,20-25H,6H2,1-2H3/t7-,8-,12-,14-,15+,16-,18-/m1/s1

InChI Key

BJSQAZHGKQFORZ-XMQDAKAPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Euphorbia supina RAFINESQUE	JEOL database	Cai, W.-H., et al, Chem. Pharm. Bull. 57, 840 (2009)

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	0.16	ALOGPS
logP	0.028	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	189.93 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.2 m³·mol⁻¹	ChemAxon
Polarizability	39.54 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Cai, W.-H., et al. (2009). Cai, W.-H., et al, Chem. Pharm. Bull. 57, 840 (2009). Chem. Pharm. Bull..

Showing NP-Card for supinanitriloside D (NP0038408)

MOL for NP0038408 (supinanitriloside D)

3D MOL for NP0038408 (supinanitriloside D)

3D SDF for NP0038408 (supinanitriloside D)

3D-SDF for NP0038408 (supinanitriloside D)

PDB for NP0038408 (supinanitriloside D)

3D PDB for NP0038408 (supinanitriloside D)

SMILES for NP0038408 (supinanitriloside D)

INCHI for NP0038408 (supinanitriloside D)

Structure for NP0038408 (supinanitriloside D)

3D Structure for NP0038408 (supinanitriloside D)