NP-MRD: Showing NP-Card for Nudifloside D (NP0024205)

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Record Information

Version

2.0

Created at

2021-06-19 16:38:56 UTC

Updated at

2021-06-29 23:48:22 UTC

NP-MRD ID

NP0024205

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nudifloside D

Provided By

JEOL Database JEOL Logo

Description

Nudifloside D is found in Jasminum nudiflorum. Nudifloside D was first documented in 2002 (Takenaka, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118383D          

 82 84  0  0  0  0            999 V2000
    2.7018   -0.6312   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -0.3047   -1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    0.4704   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    0.7511   -3.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5528    0.0792   -4.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    0.0673   -5.4775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4212   -0.7773   -5.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -0.8322   -6.4039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5286   -1.6632   -6.0556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5240   -1.5818   -7.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.4321   -7.6075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3722   -1.4671   -8.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.6012   -7.8961 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4571   -1.2306   -8.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -0.4719   -6.6384 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6772    0.3934   -6.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    2.1620   -3.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    2.9831   -2.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456    2.6106   -1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    3.6730   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    4.8275   -0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030    3.1761    1.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    4.1350    2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139    1.1981   -0.7345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1231    0.4652   -0.1861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7970   -0.9002    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -1.9364   -0.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -0.8105    1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073   -2.0673    2.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5648   -1.8686    2.9874 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0978   -3.2058    3.5329 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9171   -4.0065    2.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -2.8040    4.7587 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3519   -1.4654    5.2338 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9038   -1.5866    6.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -1.1277    4.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8406    0.3840    4.1524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9696    1.2222    3.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    0.9967    5.4803 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3990    1.0479    6.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -0.3873   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -0.0881    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -1.7028   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -0.7734   -2.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    0.3794   -3.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    1.0921   -5.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    0.1827   -6.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703   -1.3075   -5.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667   -2.7158   -5.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629   -1.6799   -7.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3181   -0.7642   -8.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -1.4479   -6.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043    0.5618   -6.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    3.9976   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    3.6207    3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382    4.5611    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    4.9210    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715    1.2675    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    1.0250    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    0.3434   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -2.7698    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760   -2.4631    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -1.3296    2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -3.8257    3.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988   -4.3451    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   -4.8947    3.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -3.4111    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -3.5811    5.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -2.6646    4.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.7157    5.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -0.6760    6.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -1.6062    4.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    0.4659    3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    2.2748    3.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    0.8980    2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    1.1773    4.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    0.4021    5.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    2.0129    5.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    1.8274    6.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 25 26  1  0  0  0  0
 15 16  1  0  0  0  0
  3  2  2  0  0  0  0
  2  1  1  0  0  0  0
 26 28  1  0  0  0  0
  9 10  1  0  0  0  0
 28 29  1  0  0  0  0
 24  3  1  0  0  0  0
 30 31  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  1  0  0  0  0
 11 13  1  0  0  0  0
 11  8  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 36 30  1  0  0  0  0
  8  7  1  0  0  0  0
 31 32  1  0  0  0  0
  7  6  1  0  0  0  0
 36 37  1  0  0  0  0
 24 19  1  0  0  0  0
 24 61  1  1  0  0  0
  4  5  1  0  0  0  0
  3  4  1  0  0  0  0
 37 38  1  0  0  0  0
  4 17  1  0  0  0  0
 37 39  1  0  0  0  0
 17 18  1  0  0  0  0
 39 40  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 11 12  1  0  0  0  0
 26 27  2  0  0  0  0
 24 25  1  0  0  0  0
 34 35  1  0  0  0  0
 30 29  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
  6 46  1  6  0  0  0
 11 51  1  1  0  0  0
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 13 53  1  6  0  0  0
 14 54  1  0  0  0  0
 15 55  1  1  0  0  0
 16 56  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  8 47  1  6  0  0  0
 10 50  1  0  0  0  0
  4 45  1  1  0  0  0
 18 57  1  0  0  0  0
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 35 74  1  0  0  0  0
M  END

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
    2.7018   -0.6312   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -0.3047   -1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    0.4704   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    0.7511   -3.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5528    0.0792   -4.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    0.0673   -5.4775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4212   -0.7773   -5.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -0.8322   -6.4039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5286   -1.6632   -6.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -1.5818   -7.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.4321   -7.6075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3722   -1.4671   -8.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.6012   -7.8961 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4571   -1.2306   -8.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -0.4719   -6.6384 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8715    1.2675    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8888   -3.5811    5.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -2.6646    4.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.7157    5.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -0.6760    6.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -1.6062    4.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    0.4659    3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    2.2748    3.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    0.8980    2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    1.1773    4.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    0.4021    5.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    2.0129    5.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    1.8274    6.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 25 26  1  0
 15 16  1  0
  3  2  2  0
  2  1  1  0
 26 28  1  0
  9 10  1  0
 28 29  1  0
 24  3  1  0
 30 31  1  0
 15  6  1  0
 15 13  1  0
 11 13  1  0
 11  8  1  0
 31 33  1  0
 33 34  1  0
 34 36  1  0
 36 30  1  0
  8  7  1  0
 31 32  1  0
  7  6  1  0
 36 37  1  0
 24 19  1  0
 24 61  1  1
  4  5  1  0
  3  4  1  0
 37 38  1  0
  4 17  1  0
 37 39  1  0
 17 18  1  0
 39 40  1  0
 18 19  2  0
 20 22  1  0
 20 21  2  0
 19 20  1  0
 22 23  1  0
 11 12  1  0
 26 27  2  0
 24 25  1  0
 34 35  1  0
 30 29  1  0
  8  9  1  0
  6  5  1  0
  6 46  1  6
 11 51  1  1
 12 52  1  0
 13 53  1  6
 14 54  1  0
 15 55  1  1
 16 56  1  0
  9 48  1  0
  9 49  1  0
  8 47  1  6
 10 50  1  0
  4 45  1  1
 18 57  1  0
 25 62  1  0
 25 63  1  0
  2 44  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  6
 31 67  1  1
 33 71  1  0
 33 72  1  0
 34 73  1  1
 36 75  1  1
 32 68  1  0
 32 69  1  0
 32 70  1  0
 37 76  1  6
 38 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 35 74  1  0
M  END


  Mrv1652306192118383D          

 82 84  0  0  0  0            999 V2000
    2.7018   -0.6312   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -0.3047   -1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    0.4704   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    0.7511   -3.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5528    0.0792   -4.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    0.0673   -5.4775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4212   -0.7773   -5.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -0.8322   -6.4039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5286   -1.6632   -6.0556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5240   -1.5818   -7.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.4321   -7.6075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3722   -1.4671   -8.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.6012   -7.8961 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4571   -1.2306   -8.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -0.4719   -6.6384 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6772    0.3934   -6.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    2.1620   -3.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    2.9831   -2.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456    2.6106   -1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    3.6730   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    4.8275   -0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030    3.1761    1.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    4.1350    2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139    1.1981   -0.7345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1231    0.4652   -0.1861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7970   -0.9002    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -1.9364   -0.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -0.8105    1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073   -2.0673    2.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5648   -1.8686    2.9874 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0978   -3.2058    3.5329 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9171   -4.0065    2.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -2.8040    4.7587 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3519   -1.4654    5.2338 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9038   -1.5866    6.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -1.1277    4.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8406    0.3840    4.1524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9696    1.2222    3.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    0.9967    5.4803 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3990    1.0479    6.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -0.3873   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -0.0881    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -1.7028   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -0.7734   -2.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    0.3794   -3.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    1.0921   -5.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    0.1827   -6.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703   -1.3075   -5.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667   -2.7158   -5.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629   -1.6799   -7.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -2.4672   -7.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604   -1.6654   -9.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658    0.3882   -8.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181   -0.7642   -8.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -1.4479   -6.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043    0.5618   -6.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    3.9976   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    3.6207    3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382    4.5611    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    4.9210    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715    1.2675    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    1.0250    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    0.3434   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -2.7698    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760   -2.4631    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -1.3296    2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -3.8257    3.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988   -4.3451    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   -4.8947    3.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -3.4111    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -3.5811    5.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -2.6646    4.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.7157    5.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -0.6760    6.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -1.6062    4.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    0.4659    3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    2.2748    3.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    0.8980    2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    1.1773    4.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    0.4021    5.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    2.0129    5.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    1.8274    6.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 25 26  1  0  0  0  0
 15 16  1  0  0  0  0
  3  2  2  0  0  0  0
  2  1  1  0  0  0  0
 26 28  1  0  0  0  0
  9 10  1  0  0  0  0
 28 29  1  0  0  0  0
 24  3  1  0  0  0  0
 30 31  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  1  0  0  0  0
 11 13  1  0  0  0  0
 11  8  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 36 30  1  0  0  0  0
  8  7  1  0  0  0  0
 31 32  1  0  0  0  0
  7  6  1  0  0  0  0
 36 37  1  0  0  0  0
 24 19  1  0  0  0  0
 24 61  1  1  0  0  0
  4  5  1  0  0  0  0
  3  4  1  0  0  0  0
 37 38  1  0  0  0  0
  4 17  1  0  0  0  0
 37 39  1  0  0  0  0
 17 18  1  0  0  0  0
 39 40  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 11 12  1  0  0  0  0
 26 27  2  0  0  0  0
 24 25  1  0  0  0  0
 34 35  1  0  0  0  0
 30 29  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
  6 46  1  6  0  0  0
 11 51  1  1  0  0  0
 12 52  1  0  0  0  0
 13 53  1  6  0  0  0
 14 54  1  0  0  0  0
 15 55  1  1  0  0  0
 16 56  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  8 47  1  6  0  0  0
 10 50  1  0  0  0  0
  4 45  1  1  0  0  0
 18 57  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
  2 44  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  6  0  0  0
 31 67  1  1  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 73  1  1  0  0  0
 36 75  1  1  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 37 76  1  6  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 40 82  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 35 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024205

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])OC(=O)C([H])([H])[C@]1([H])C(=C([H])O[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])\C1=C(/[H])C([H])([H])[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O13/c1-5-14-15(7-20(31)37-10-16-12(2)6-18(30)21(16)13(3)8-28)17(25(35)36-4)11-38-26(14)40-27-24(34)23(33)22(32)19(9-29)39-27/h5,11-13,15-16,18-19,21-24,26-30,32-34H,6-10H2,1-4H3/b14-5+/t12-,13+,15-,16+,18-,19+,21-,22+,23-,24+,26-,27-/m0/s1

> <INCHI_KEY>
HMVRPFGHXCDNLO-PWCXAFTMSA-N

> <FORMULA>
C27H42O13

> <MOLECULAR_WEIGHT>
574.62

> <EXACT_MASS>
574.262541412

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.31285243851808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3E,4S)-3-ethylidene-4-(2-{[(1R,2S,3S,5S)-3-hydroxy-2-[(2S)-1-hydroxypropan-2-yl]-5-methylcyclopentyl]methoxy}-2-oxoethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.9868770496666683

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.189103268716508

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.205501555581556

> <JCHEM_PKA_STRONGEST_BASIC>
-2.594751488734407

> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999996

> <JCHEM_REFRACTIVITY>
137.72379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S,5E,6S)-5-ethylidene-4-(2-{[(1R,2S,3S,5S)-3-hydroxy-2-[(2S)-1-hydroxypropan-2-yl]-5-methylcyclopentyl]methoxy}-2-oxoethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
    2.7018   -0.6312   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -0.3047   -1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    0.4704   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    0.7511   -3.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5528    0.0792   -4.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    0.0673   -5.4775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4212   -0.7773   -5.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -0.8322   -6.4039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5286   -1.6632   -6.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -1.5818   -7.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.4321   -7.6075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3722   -1.4671   -8.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.6012   -7.8961 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4571   -1.2306   -8.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -0.4719   -6.6384 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6772    0.3934   -6.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    2.1620   -3.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    2.9831   -2.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456    2.6106   -1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1139    1.1981   -0.7345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1231    0.4652   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970   -0.9002    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -1.9364   -0.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -0.8105    1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073   -2.0673    2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648   -1.8686    2.9874 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0978   -3.2058    3.5329 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9171   -4.0065    2.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -2.8040    4.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -1.4654    5.2338 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9038   -1.5866    6.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -1.1277    4.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8406    0.3840    4.1524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9696    1.2222    3.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    0.9967    5.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    1.0479    6.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -0.3873   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -0.0881    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -1.7028   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -0.7734   -2.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    0.3794   -3.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    1.0921   -5.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    0.1827   -6.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703   -1.3075   -5.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667   -2.7158   -5.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629   -1.6799   -7.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -2.4672   -7.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604   -1.6654   -9.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658    0.3882   -8.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181   -0.7642   -8.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -1.4479   -6.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043    0.5618   -6.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    3.9976   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    3.6207    3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382    4.5611    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    4.9210    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715    1.2675    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    1.0250    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    0.3434   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -2.7698    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760   -2.4631    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -1.3296    2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -3.8257    3.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988   -4.3451    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   -4.8947    3.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -3.4111    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -3.5811    5.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -2.6646    4.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.7157    5.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -0.6760    6.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -1.6062    4.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    0.4659    3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    2.2748    3.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    0.8980    2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    1.1773    4.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    0.4021    5.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    2.0129    5.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    1.8274    6.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 25 26  1  0
 15 16  1  0
  3  2  2  0
  2  1  1  0
 26 28  1  0
  9 10  1  0
 28 29  1  0
 24  3  1  0
 30 31  1  0
 15  6  1  0
 15 13  1  0
 11 13  1  0
 11  8  1  0
 31 33  1  0
 33 34  1  0
 34 36  1  0
 36 30  1  0
  8  7  1  0
 31 32  1  0
  7  6  1  0
 36 37  1  0
 24 19  1  0
 24 61  1  1
  4  5  1  0
  3  4  1  0
 37 38  1  0
  4 17  1  0
 37 39  1  0
 17 18  1  0
 39 40  1  0
 18 19  2  0
 20 22  1  0
 20 21  2  0
 19 20  1  0
 22 23  1  0
 11 12  1  0
 26 27  2  0
 24 25  1  0
 34 35  1  0
 30 29  1  0
  8  9  1  0
  6  5  1  0
  6 46  1  6
 11 51  1  1
 12 52  1  0
 13 53  1  6
 14 54  1  0
 15 55  1  1
 16 56  1  0
  9 48  1  0
  9 49  1  0
  8 47  1  6
 10 50  1  0
  4 45  1  1
 18 57  1  0
 25 62  1  0
 25 63  1  0
  2 44  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  6
 31 67  1  1
 33 71  1  0
 33 72  1  0
 34 73  1  1
 36 75  1  1
 32 68  1  0
 32 69  1  0
 32 70  1  0
 37 76  1  6
 38 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 35 74  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.702  -0.631  -0.724  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.828  -0.305  -1.892  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.721   0.470  -1.937  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.059   0.751  -3.224  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.553   0.079  -4.326  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.291   0.067  -5.478  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.421  -0.777  -5.261  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.286  -0.832  -6.404  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.529  -1.663  -6.056  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.524  -1.582  -7.070  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.540  -1.432  -7.607  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.372  -1.467  -8.772  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.289  -0.601  -7.896  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.457  -1.231  -8.949  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.567  -0.472  -6.638  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.677   0.393  -6.922  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.112   2.162  -3.498  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.313   2.983  -2.420  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.246   2.611  -1.133  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.466   3.673  -0.119  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.762   4.827  -0.386  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.303   3.176   1.133  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.533   4.135   2.167  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.114   1.198  -0.735  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.123   0.465  -0.186  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.797  -0.900   0.358  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.293  -1.936  -0.061  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.073  -0.811   1.400  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.407  -2.067   2.004  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.565  -1.869   2.987  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.098  -3.206   3.533  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.917  -4.006   2.529  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.923  -2.804   4.759  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.352  -1.465   5.234  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.904  -1.587   6.574  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.179  -1.128   4.291  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.841   0.384   4.152  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.970   1.222   3.544  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.361   0.997   5.480  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.399   1.048   6.451  0.00  0.00           O+0
HETATM   41  H   UNK     0       3.741  -0.387  -0.967  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.445  -0.088   0.185  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.647  -1.703  -0.509  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.168  -0.773  -2.816  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.084   0.379  -3.100  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.617   1.092  -5.700  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.626   0.183  -6.652  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.970  -1.308  -5.119  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.267  -2.716  -5.901  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.063  -1.680  -7.931  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.244  -2.467  -7.394  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.760  -1.665  -9.513  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.566   0.388  -8.281  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.318  -0.764  -8.966  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.995  -1.448  -6.377  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.104   0.562  -6.058  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.504   3.998  -2.755  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.457   3.621   3.129  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.538   4.561   2.086  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.227   4.921   2.132  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.872   1.268   0.053  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.605   1.025   0.624  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.890   0.343  -0.961  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.706  -2.770   1.218  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.476  -2.463   2.519  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.377  -1.330   2.484  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.255  -3.826   3.869  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.299  -4.345   1.693  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.346  -4.895   3.005  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.741  -3.411   2.121  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.889  -3.581   5.530  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.976  -2.665   4.483  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.148  -0.716   5.208  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.679  -0.676   6.865  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.275  -1.606   4.697  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.018   0.466   3.475  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.674   2.275   3.482  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.202   0.898   2.526  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.889   1.177   4.133  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.458   0.402   5.898  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.019   2.013   5.328  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.948   1.827   6.249  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1   44                                                  
CONECT    3    2   24    4                                                  
CONECT    4    5    3   17   45                                             
CONECT    5    4    6                                                       
CONECT    6   15    7    5   46                                             
CONECT    7    8    6                                                       
CONECT    8   11    7    9   47                                             
CONECT    9   10    8   48   49                                             
CONECT   10    9   50                                                       
CONECT   11   13    8   12   51                                             
CONECT   12   11   52                                                       
CONECT   13   14   15   11   53                                             
CONECT   14   13   54                                                       
CONECT   15   16    6   13   55                                             
CONECT   16   15   56                                                       
CONECT   17    4   18                                                       
CONECT   18   17   19   57                                                  
CONECT   19   24   18   20                                                  
CONECT   20   22   21   19                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   58   59   60                                             
CONECT   24    3   19   61   25                                             
CONECT   25   26   24   62   63                                             
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   64   65                                             
CONECT   30   31   36   29   66                                             
CONECT   31   30   33   32   67                                             
CONECT   32   31   68   69   70                                             
CONECT   33   31   34   71   72                                             
CONECT   34   33   36   35   73                                             
CONECT   35   34   74                                                       
CONECT   36   34   30   37   75                                             
CONECT   37   36   38   39   76                                             
CONECT   38   37   77   78   79                                             
CONECT   39   37   40   80   81                                             
CONECT   40   39   82                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    4                                                            
CONECT   46    6                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   18                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  168    0
END

RDKit          3D

82 84  0  0  0  0  0  0  0  0999 V2000
    2.7018   -0.6312   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -0.3047   -1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₁₃

Average Mass

574.6200 Da

Monoisotopic Mass

574.26254 Da

IUPAC Name

methyl (2S,3E,4S)-3-ethylidene-4-(2-{[(1R,2S,3S,5S)-3-hydroxy-2-[(2S)-1-hydroxypropan-2-yl]-5-methylcyclopentyl]methoxy}-2-oxoethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

methyl (4S,5E,6S)-5-ethylidene-4-(2-{[(1R,2S,3S,5S)-3-hydroxy-2-[(2S)-1-hydroxypropan-2-yl]-5-methylcyclopentyl]methoxy}-2-oxoethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])OC(=O)C([H])([H])[C@]1([H])C(=C([H])O[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])\C1=C(/[H])C([H])([H])[H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C27H42O13/c1-5-14-15(7-20(31)37-10-16-12(2)6-18(30)21(16)13(3)8-28)17(25(35)36-4)11-38-26(14)40-27-24(34)23(33)22(32)19(9-29)39-27/h5,11-13,15-16,18-19,21-24,26-30,32-34H,6-10H2,1-4H3/b14-5+/t12-,13+,15-,16+,18-,19+,21-,22+,23-,24+,26-,27-/m0/s1

InChI Key

HMVRPFGHXCDNLO-PWCXAFTMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Jasminum nudiflorum	JEOL database	Takenaka, Y., et al, Chem. Pharm. Bull. 50, 384 (2002)

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	-0.48	ALOGPS
logP	-0.99	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	137.72 m³·mol⁻¹	ChemAxon
Polarizability	59.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Takenaka, Y., et al. (2002). Takenaka, Y., et al, Chem. Pharm. Bull. 50, 384 (2002). Chem. Pharm. Bull..

Showing NP-Card for Nudifloside D (NP0024205)

MOL for NP0024205 (Nudifloside D)

3D MOL for NP0024205 (Nudifloside D)

3D SDF for NP0024205 (Nudifloside D)

3D-SDF for NP0024205 (Nudifloside D)

PDB for NP0024205 (Nudifloside D)

3D PDB for NP0024205 (Nudifloside D)

SMILES for NP0024205 (Nudifloside D)

INCHI for NP0024205 (Nudifloside D)

Structure for NP0024205 (Nudifloside D)

3D Structure for NP0024205 (Nudifloside D)