NP-MRD: Showing NP-Card for kurilensoside D (NP0033744)

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Record Information

Version

2.0

Created at

2021-06-20 17:40:35 UTC

Updated at

2021-06-30 00:03:43 UTC

NP-MRD ID

NP0033744

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kurilensoside D

Provided By

JEOL Database JEOL Logo

Description

(1R,2S,5S,6R,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,5S)-5-{[(2R,3R,4R,5S)-5-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,6,8,10,12-pentol belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. kurilensoside D is found in Hippasteria kurilensis and Hippasteria phrygiana. kurilensoside D was first documented in 2008 (Kicha, A. A., et al.). Based on a literature review very few articles have been published on (1R,2S,5S,6R,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,5S)-5-{[(2R,3R,4R,5S)-5-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,6,8,10,12-pentol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119403D          

118123  0  0  0  0            999 V2000
   -1.8080    2.3937    4.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    2.7526    4.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    2.4626    3.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0039    3.4198    2.0515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3349    3.2023    1.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238    4.2769    0.7880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2805    3.9908    0.4276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3730    2.9755   -0.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674    3.2288   -1.3536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5045    2.1520   -1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    0.9561   -1.9277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2053   -0.2301   -0.9448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5487   -0.0150    0.4294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5627   -1.1213    0.8899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3075   -2.4484    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -1.2437   -0.0279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6083    0.1264   -0.2493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1465   -0.1671   -0.6101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7368    0.3922    0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641   -1.6912   -0.6356 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3145   -2.3699   -0.5223 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8946   -2.0585    0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -1.8548   -1.6014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5947   -2.6413   -1.6473 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3535   -2.1236   -2.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -4.1408   -1.8596 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5901   -4.9494   -2.1805 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5614   -4.8367   -1.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -6.4286   -2.4472 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4980   -7.1473   -2.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -7.0567   -1.3537 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1537   -6.2315   -1.0536 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4476   -4.7420   -0.7026 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1589   -4.7161    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -3.9135   -0.6783 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0226   -4.4461    0.2977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3102   -3.6727    0.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1225   -2.1591    0.4132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7759   -1.9016    1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9133    0.7342   -3.2077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5017   -0.5259   -3.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    1.9354   -4.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141    4.4870   -0.7585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8695    5.3135   -1.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109    5.1867   -0.1587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3795    6.1530    0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828    3.1558    0.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    3.3682    1.2897 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7009    2.4307    2.4064 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0482    2.7167    2.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    2.6049    3.6158 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1460    1.6365    4.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433    1.4086    3.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726    3.1546    3.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    2.3574    5.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087    1.4206    2.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092    4.4613    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    5.2103    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105    4.3478   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004    3.6108    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819    3.4006   -2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018    1.0421   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2756   -0.4020   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196   -1.1394   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    0.9453    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496    0.0602    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -0.8094    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2820   -2.2951    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -3.1294    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755   -2.9465    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549   -1.5967   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    0.7544    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884    0.6595   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    0.2570   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935    1.3630    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -1.9786   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -1.0935    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -1.8934   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -0.7986   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737   -2.4565   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862   -2.3240   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -4.2136   -2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751   -4.5516   -3.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732   -5.5866   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419   -6.5114   -3.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751   -8.0775   -2.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -7.2103   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -8.0662   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -6.2770   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -6.7207   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -3.7279    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -5.0553    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -5.3779    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -4.0530   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -5.4957    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -4.4194    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   -3.8610   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999   -4.0942    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -2.2553    2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -2.4301    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -0.8423    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9638    0.6254   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335   -0.5104   -4.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587   -0.6103   -4.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121   -1.4332   -3.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8267    2.1476   -4.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4451    1.7452   -5.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2712    2.8333   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532    4.2418    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6030    4.7800   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222    5.6872   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181    6.7465    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    3.1892    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    4.4200    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    1.3895    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    2.1626    3.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    3.5824    4.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    1.6776    5.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0  0  0  0
 38 20  1  0  0  0  0
 24 25  1  0  0  0  0
 40 41  1  0  0  0  0
 33 34  1  1  0  0  0
 21 22  1  1  0  0  0
 31 32  1  0  0  0  0
 38 39  1  1  0  0  0
 29 27  1  0  0  0  0
 16 14  1  0  0  0  0
 27 26  1  0  0  0  0
 18 19  1  0  0  0  0
 33 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 13  1  0  0  0  0
 33 26  1  0  0  0  0
 40 42  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 18 17  1  0  0  0  0
 45 43  1  0  0  0  0
 43  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7 45  1  0  0  0  0
 33 35  1  0  0  0  0
  9 10  1  0  0  0  0
 26 24  1  0  0  0  0
 45 46  1  0  0  0  0
 24 23  1  0  0  0  0
  7  6  1  0  0  0  0
 23 21  1  0  0  0  0
  6  5  1  0  0  0  0
 35 21  1  0  0  0  0
 43 44  1  0  0  0  0
 11 10  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 20 18  1  0  0  0  0
 31 29  1  0  0  0  0
 35 36  1  0  0  0  0
 21 20  1  0  0  0  0
 38 37  1  0  0  0  0
 37 36  1  0  0  0  0
 29 30  1  0  0  0  0
  4  3  1  0  0  0  0
  3 51  1  0  0  0  0
 51 49  1  0  0  0  0
 49 48  1  0  0  0  0
 48 47  1  0  0  0  0
 47  4  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
  3  2  1  0  0  0  0
 11 12  1  0  0  0  0
  2  1  1  0  0  0  0
  4  5  1  0  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 11 62  1  6  0  0  0
 40102  1  1  0  0  0
 41103  1  0  0  0  0
 41104  1  0  0  0  0
 41105  1  0  0  0  0
 42106  1  0  0  0  0
 42107  1  0  0  0  0
 42108  1  0  0  0  0
 13 65  1  0  0  0  0
 13 66  1  0  0  0  0
 30 86  1  0  0  0  0
 20 76  1  6  0  0  0
 18 74  1  6  0  0  0
 17 72  1  0  0  0  0
 17 73  1  0  0  0  0
 16 71  1  6  0  0  0
 31 87  1  0  0  0  0
 31 88  1  0  0  0  0
 29 85  1  6  0  0  0
 27 83  1  6  0  0  0
 32 89  1  0  0  0  0
 32 90  1  0  0  0  0
 26 82  1  6  0  0  0
 24 80  1  1  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 35 94  1  6  0  0  0
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 39101  1  0  0  0  0
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 46112  1  0  0  0  0
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 44110  1  0  0  0  0
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 51117  1  1  0  0  0
 52118  1  0  0  0  0
  3 56  1  6  0  0  0
 48113  1  0  0  0  0
 48114  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
M  END

     RDKit          3D

118123  0  0  0  0  0  0  0  0999 V2000
   -1.8080    2.3937    4.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    2.7526    4.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    2.4626    3.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0039    3.4198    2.0515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3349    3.2023    1.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238    4.2769    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    3.9908    0.4276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3730    2.9755   -0.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674    3.2288   -1.3536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5045    2.1520   -1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    0.9561   -1.9277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2053   -0.2301   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202119403D          

118123  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0033744

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])OC([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@](O[H])(C([H])([H])[C@]([H])(O[H])[C@@]4([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H66O14/c1-17(2)24(51-34-31(46)30(45)25(52-34)16-50-35-32(48-6)29(44)23(42)15-49-35)8-7-18(3)19-13-21(40)33-36(19,4)12-10-26-37(5)11-9-20(39)28(43)27(37)22(41)14-38(26,33)47/h17-35,39-47H,7-16H2,1-6H3/t18-,19-,20+,21-,22+,23-,24+,25+,26-,27+,28+,29+,30+,31-,32-,33-,34-,35+,36-,37-,38+/m1/s1

> <INCHI_KEY>
TYASOKZTTOQZLV-SXXKHGPTSA-N

> <FORMULA>
C38H66O14

> <MOLECULAR_WEIGHT>
746.932

> <EXACT_MASS>
746.445256805

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
81.33012016610775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,6R,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,5S)-5-{[(2R,3R,4R,5S)-5-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,6,8,10,12-pentol

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.3475384366666676

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.827386165691795

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.153253064087274

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9068873779044138

> <JCHEM_POLAR_SURFACE_AREA>
228.21999999999997

> <JCHEM_REFRACTIVITY>
184.9222000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,6R,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,5S)-5-{[(2R,3R,4R,5S)-5-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,6,8,10,12-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

118123  0  0  0  0  0  0  0  0999 V2000
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    0.8828    3.1558    0.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    3.3682    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
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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      -1.808   2.394   4.366  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.433   2.753   4.440  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.307   2.463   3.234  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.004   3.420   2.051  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.335   3.202   1.603  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.824   4.277   0.788  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.281   3.991   0.428  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.373   2.975  -0.595  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.567   3.229  -1.354  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.505   2.152  -1.272  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.056   0.956  -1.928  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.205  -0.230  -0.945  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.549  -0.015   0.429  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.563  -1.121   0.890  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.308  -2.448   1.059  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.313  -1.244  -0.028  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.608   0.126  -0.249  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.147  -0.167  -0.610  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.737   0.392   0.353  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.064  -1.691  -0.636  0.00  0.00           C+0
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HETATM   22  O   UNK     0       1.895  -2.059   0.739  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.280  -1.855  -1.601  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.595  -2.641  -1.647  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.354  -2.124  -2.745  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.322  -4.141  -1.860  0.00  0.00           C+0
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HETATM   28  O   UNK     0       5.561  -4.837  -1.141  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.263  -6.429  -2.447  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.498  -7.147  -2.553  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.407  -7.057  -1.354  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.154  -6.231  -1.054  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.448  -4.742  -0.703  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.159  -4.716   0.673  0.00  0.00           C+0
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HETATM   50  O   UNK     0       4.048   2.717   2.784  0.00  0.00           O+0
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HETATM   77  H   UNK     0       1.764  -1.093   0.871  0.00  0.00           H+0
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HETATM   97  H   UNK     0      -1.756  -3.861  -0.784  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.000  -4.094   0.938  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.584  -2.255   2.550  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.119  -2.430   2.233  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.628  -0.842   2.124  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.964   0.625  -2.907  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.434  -0.510  -4.217  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.059  -0.610  -4.915  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.712  -1.433  -3.402  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.827   2.148  -4.467  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.445   1.745  -5.063  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.271   2.833  -3.691  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.953   4.242   0.015  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.603   4.780  -2.079  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.422   5.687  -0.938  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.018   6.747   0.373  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.857   3.189   0.393  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.411   4.420   1.560  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.669   1.389   2.065  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.211   2.163   3.575  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.964   3.582   4.083  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.430   1.678   5.281  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    3    1                                                       
CONECT    3    4   51    2   56                                             
CONECT    4    3   47    5   57                                             
CONECT    5    6    4                                                       
CONECT    6    7    5   58   59                                             
CONECT    7    8   45    6   60                                             
CONECT    8    9    7                                                       
CONECT    9   43    8   10   61                                             
CONECT   10    9   11                                                       
CONECT   11   40   10   12   62                                             
CONECT   12   13   11   63   64                                             
CONECT   13   14   12   65   66                                             
CONECT   14   16   15   13   67                                             
CONECT   15   14   68   69   70                                             
CONECT   16   14   17   38   71                                             
CONECT   17   18   16   72   73                                             
CONECT   18   19   17   20   74                                             
CONECT   19   18   75                                                       
CONECT   20   38   18   21   76                                             
CONECT   21   22   23   35   20                                             
CONECT   22   21   77                                                       
CONECT   23   24   21   78   79                                             
CONECT   24   25   26   23   80                                             
CONECT   25   24   81                                                       
CONECT   26   27   33   24   82                                             
CONECT   27   28   29   26   83                                             
CONECT   28   27   84                                                       
CONECT   29   27   31   30   85                                             
CONECT   30   29   86                                                       
CONECT   31   32   29   87   88                                             
CONECT   32   31   33   89   90                                             
CONECT   33   34   32   26   35                                             
CONECT   34   33   91   92   93                                             
CONECT   35   33   21   36   94                                             
CONECT   36   35   37   95   96                                             
CONECT   37   38   36   97   98                                             
CONECT   38   20   39   16   37                                             
CONECT   39   38   99  100  101                                             
CONECT   40   41   42   11  102                                             
CONECT   41   40  103  104  105                                             
CONECT   42   40  106  107  108                                             
CONECT   43   45    9   44  109                                             
CONECT   44   43  110                                                       
CONECT   45   43    7   46  111                                             
CONECT   46   45  112                                                       
CONECT   47   48    4                                                       
CONECT   48   49   47  113  114                                             
CONECT   49   51   48   50  115                                             
CONECT   50   49  116                                                       
CONECT   51    3   49   52  117                                             
CONECT   52   51  118                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    9                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   32                                                            
CONECT   91   34                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   36                                                            
CONECT   97   37                                                            
CONECT   98   37                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   41                                                            
CONECT  105   41                                                            
CONECT  106   42                                                            
CONECT  107   42                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  246    0
END

RDKit          3D

118123  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₆O₁₄

Average Mass

746.9320 Da

Monoisotopic Mass

746.44526 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])OC([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@](O[H])(C([H])([H])[C@]([H])(O[H])[C@@]4([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@]12[H]

InChI Identifier

InChI=1S/C38H66O14/c1-17(2)24(51-34-31(46)30(45)25(52-34)16-50-35-32(48-6)29(44)23(42)15-49-35)8-7-18(3)19-13-21(40)33-36(19,4)12-10-26-37(5)11-9-20(39)28(43)27(37)22(41)14-38(26,33)47/h17-35,39-47H,7-16H2,1-6H3/t18-,19-,20+,21-,22+,23-,24+,25+,26-,27+,28+,29+,30+,31-,32-,33-,34-,35+,36-,37-,38+/m1/s1

InChI Key

TYASOKZTTOQZLV-SXXKHGPTSA-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
Hippasteria kurilensis	JEOL database	Kicha, A. A., et al, J. Nat. Prod. 71, 793 (2008)
Hippasteria phrygiana	LOTUS Database	35616633

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	-0.01	ALOGPS
logP	-0.35	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	228.22 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	184.92 m³·mol⁻¹	ChemAxon
Polarizability	81.33 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24878956

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kicha, A. A., et al. (2008). Kicha, A. A., et al, J. Nat. Prod. 71, 793 (2008) . J. Nat. Prod..

Showing NP-Card for kurilensoside D (NP0033744)

MOL for NP0033744 (kurilensoside D)

3D MOL for NP0033744 (kurilensoside D)

3D SDF for NP0033744 (kurilensoside D)

3D-SDF for NP0033744 (kurilensoside D)

PDB for NP0033744 (kurilensoside D)

3D PDB for NP0033744 (kurilensoside D)

SMILES for NP0033744 (kurilensoside D)

INCHI for NP0033744 (kurilensoside D)

Structure for NP0033744 (kurilensoside D)

3D Structure for NP0033744 (kurilensoside D)