NP-MRD: Showing NP-Card for 3R,5R,6S,7E,9R-megastigman-7-en-3,5,6,9-tetrol-9-O-β-D-apiofuranosyl-(1→2)-β-D-glucopyranoside (NP0011046)

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Record Information

Version

2.0

Created at

2021-01-05 20:51:23 UTC

Updated at

2021-07-15 17:07:49 UTC

NP-MRD ID

NP0011046

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3R,5R,6S,7E,9R-megastigman-7-en-3,5,6,9-tetrol-9-O-β-D-apiofuranosyl-(1→2)-β-D-glucopyranoside

Provided By

NPAtlas

Description

3R,5R,6S,7E,9R-megastigman-7-en-3,5,6,9-tetrol-9-O-β-D-apiofuranosyl-(1→2)-β-D-glucopyranoside is found in Streptomyces sp. YIM 63342. Based on a literature review very few articles have been published on 3R,5R,6S,7E,9R-megastigman-7-en-3,5,6,9-tetrol-9-O-beta-D-apiofuranosyl-(1-->2)-beta-D-glucopyranoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121363D          

 79 81  0  0  0  0            999 V2000
   -0.0507    1.5595    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    0.6671    0.1070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4605    0.5958   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    0.7024    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261    0.6397    0.0382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6753    0.9142    1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903   -0.6937   -0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3518   -1.5269   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8356   -1.5256    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812   -0.5590   -1.3020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2285    0.1521   -2.5758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4433    0.4725   -3.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655    1.3623   -2.3433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2897    1.7640   -0.9050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3365    2.9362   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626    2.2925   -0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -0.5779    0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -0.9063   -0.4231 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4077   -1.9026   -1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418   -3.1887   -0.8313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0602   -3.6262   -0.4995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8908   -3.6083   -1.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -3.4026    0.3321 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7629   -4.7061    0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785   -2.3679    0.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3726   -2.6402    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032   -0.9986    0.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7617   -0.0414    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    0.8124    1.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8788    2.1582    0.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    2.7780    1.9758 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7174    2.1490    2.1358 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1133    2.1136    3.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706    2.9774    1.2993 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9622    2.4367    1.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    0.7747    1.5439 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6326   -0.1319    2.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    2.1398    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    2.3198    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    1.0191    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325    1.2027   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609    0.4568   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7857   -2.5715   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3430   -0.9034    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684   -1.8818    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911   -2.4145    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668    0.0510   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0174   -1.5455   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -0.5583   -3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3929    1.2857   -2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910    2.2156   -2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    3.8942   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    2.7619   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476    3.0984    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107    2.6188   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.0306   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -3.8604   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -2.9237    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -4.6217   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -3.9867   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -3.2710    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   -4.9175   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -2.4369   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -3.4973    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -0.7907    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.5990    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4166    3.8815    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1085    2.0807    3.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2961    3.0118    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8191   -0.0556    3.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
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  2 17  1  0  0  0  0
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 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 14  5  1  0  0  0  0
 27 18  1  0  0  0  0
 36 29  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  6  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  6 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
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M  END

     RDKit          3D

 79 81  0  0  0  0  0  0  0  0999 V2000
   -0.0507    1.5595    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    0.6671    0.1070 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.9261    0.6397    0.0382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6753    0.9142    1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903   -0.6937   -0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3518   -1.5269   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8356   -1.5256    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812   -0.5590   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2285    0.1521   -2.5758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4433    0.4725   -3.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655    1.3623   -2.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    1.7640   -0.9050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3365    2.9362   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0336   -4.6217   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -3.9867   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8495   -2.4369   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -3.4973    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -0.7907    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.5990    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.4912    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166    3.8815    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1085    2.0807    3.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7454    4.0130    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961    3.0118    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648    2.9964    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    0.5029    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -0.0556    3.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  6
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  1
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 32 36  1  0
 36 37  1  0
 14  5  1  0
 27 18  1  0
 36 29  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  6
  3 42  1  0
  4 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  6
 12 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  6
 20 62  1  6
 21 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  1
 24 67  1  0
 25 68  1  6
 26 69  1  0
 27 70  1  1
 29 71  1  1
 31 72  1  0
 31 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  6
 37 79  1  0
M  END


  Mrv1652307012121363D          

 79 81  0  0  0  0            999 V2000
   -0.0507    1.5595    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    0.6671    0.1070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4605    0.5958   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    0.7024    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261    0.6397    0.0382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6753    0.9142    1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903   -0.6937   -0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3518   -1.5269   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8356   -1.5256    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812   -0.5590   -1.3020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2285    0.1521   -2.5758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4433    0.4725   -3.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655    1.3623   -2.3433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2897    1.7640   -0.9050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3365    2.9362   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626    2.2925   -0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -0.5779    0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -0.9063   -0.4231 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4077   -1.9026   -1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418   -3.1887   -0.8313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0602   -3.6262   -0.4995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8908   -3.6083   -1.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -3.4026    0.3321 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7629   -4.7061    0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785   -2.3679    0.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3726   -2.6402    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032   -0.9986    0.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7617   -0.0414    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    0.8124    1.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8788    2.1582    0.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    2.7780    1.9758 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7174    2.1490    2.1358 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1133    2.1136    3.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706    2.9774    1.2993 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9622    2.4367    1.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    0.7747    1.5439 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6326   -0.1319    2.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    2.1398    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    2.3198    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    1.0191    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325    1.2027   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609    0.4568   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    0.8410    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175    1.0844    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857   -2.5715   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -1.2491   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -1.6517   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3430   -0.9034    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684   -1.8818    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911   -2.4145    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668    0.0510   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0174   -1.5455   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -0.5583   -3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0812    0.6869   -2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    1.2857   -2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910    2.2156   -2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    3.8942   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    2.7619   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476    3.0984    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107    2.6188   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.0306   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -3.8604   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -2.9237    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -4.6217   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -3.9867   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -3.2710    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   -4.9175   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -2.4369   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -3.4973    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -0.7907    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.5990    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.4912    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166    3.8815    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1085    2.0807    3.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7454    4.0130    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961    3.0118    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648    2.9964    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    0.5029    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -0.0556    3.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 14  5  1  0  0  0  0
 27 18  1  0  0  0  0
 36 29  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  6  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  6 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 53  1  6  0  0  0
 12 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 60  1  0  0  0  0
 18 61  1  6  0  0  0
 20 62  1  6  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  1  0  0  0
 24 67  1  0  0  0  0
 25 68  1  6  0  0  0
 26 69  1  0  0  0  0
 27 70  1  1  0  0  0
 29 71  1  1  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  6  0  0  0
 37 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011046

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]([H])(C(\[H])=C(/[H])[C@@]2(O[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O13/c1-12(5-6-24(33)21(2,3)7-13(27)8-22(24,4)31)35-19-17(16(29)15(28)14(9-25)36-19)37-20-18(30)23(32,10-26)11-34-20/h5-6,12-20,25-33H,7-11H2,1-4H3/b6-5+/t12-,13-,14-,15-,16+,17-,18+,19-,20+,22-,23-,24+/m1/s1

> <INCHI_KEY>
UMFFAJRUJZBSLP-OYCJCDMGSA-N

> <FORMULA>
C24H42O13

> <MOLECULAR_WEIGHT>
538.587

> <EXACT_MASS>
538.262541412

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.378551592806446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R)-1-[(1E,3R)-3-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-3.1000496383333336

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.495071103506959

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.77485304812138

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810839073104454

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999995

> <JCHEM_REFRACTIVITY>
125.7736

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R)-1-[(1E,3R)-3-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 81  0  0  0  0  0  0  0  0999 V2000
   -0.0507    1.5595    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    0.6671    0.1070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4605    0.5958   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    0.7024    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261    0.6397    0.0382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6753    0.9142    1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903   -0.6937   -0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3518   -1.5269   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8356   -1.5256    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812   -0.5590   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2285    0.1521   -2.5758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4433    0.4725   -3.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655    1.3623   -2.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    1.7640   -0.9050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3365    2.9362   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626    2.2925   -0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -0.5779    0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -0.9063   -0.4231 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4077   -1.9026   -1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418   -3.1887   -0.8313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0602   -3.6262   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -3.6083   -1.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -3.4026    0.3321 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7629   -4.7061    0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785   -2.3679    0.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3726   -2.6402    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032   -0.9986    0.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7617   -0.0414    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    0.8124    1.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8788    2.1582    0.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    2.7780    1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174    2.1490    2.1358 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1133    2.1136    3.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706    2.9774    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622    2.4367    1.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    0.7747    1.5439 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6326   -0.1319    2.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    2.1398    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    2.3198    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    1.0191    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325    1.2027   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609    0.4568   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    0.8410    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175    1.0844    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857   -2.5715   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -1.2491   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -1.6517   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3430   -0.9034    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684   -1.8818    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911   -2.4145    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668    0.0510   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0174   -1.5455   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -0.5583   -3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0812    0.6869   -2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    1.2857   -2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910    2.2156   -2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    3.8942   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    2.7619   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476    3.0984    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107    2.6188   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.0306   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -3.8604   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -2.9237    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -4.6217   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -3.9867   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -3.2710    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   -4.9175   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -2.4369   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -3.4973    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -0.7907    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.5990    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.4912    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166    3.8815    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1085    2.0807    3.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7454    4.0130    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961    3.0118    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648    2.9964    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    0.5029    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -0.0556    3.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  6
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  1
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 32 36  1  0
 36 37  1  0
 14  5  1  0
 27 18  1  0
 36 29  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  6
  3 42  1  0
  4 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  6
 12 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  6
 20 62  1  6
 21 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  1
 24 67  1  0
 25 68  1  6
 26 69  1  0
 27 70  1  1
 29 71  1  1
 31 72  1  0
 31 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  6
 37 79  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.051   1.560   1.323  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.060   0.667   0.107  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.460   0.596  -0.379  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.503   0.702   0.468  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.926   0.640   0.038  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.675   0.914   1.217  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.390  -0.694  -0.417  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.352  -1.527  -1.116  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.836  -1.526   0.795  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.581  -0.559  -1.302  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.229   0.152  -2.576  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.443   0.473  -3.210  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.365   1.362  -2.343  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.290   1.764  -0.905  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.337   2.936  -0.780  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.563   2.293  -0.576  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.449  -0.578   0.317  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.573  -0.906  -0.423  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.408  -1.903  -1.327  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.342  -3.189  -0.831  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.060  -3.626  -0.500  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.891  -3.608  -1.621  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.281  -3.403   0.332  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.763  -4.706   0.320  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.378  -2.368   0.345  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.373  -2.640   1.248  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.803  -0.999   0.444  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.762  -0.041   0.087  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.060   0.812   1.117  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.879   2.158   0.823  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.351   2.778   1.976  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.717   2.149   2.136  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.113   2.114   3.465  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.671   2.977   1.299  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.962   2.437   1.356  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.512   0.775   1.544  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.633  -0.132   2.621  0.00  0.00           O+0
HETATM   38  H   UNK     0       0.902   2.140   1.399  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.845   2.320   1.174  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.305   1.019   2.255  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.533   1.203  -0.661  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.661   0.457  -1.428  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.196   0.841   1.521  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.617   1.084   0.997  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.786  -2.571  -1.164  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.174  -1.249  -2.159  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.434  -1.652  -0.504  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.343  -0.903   1.551  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.868  -1.882   1.255  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.391  -2.414   0.487  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.367   0.051  -0.792  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.017  -1.546  -1.541  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.723  -0.558  -3.287  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.081   0.687  -2.494  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.393   1.286  -2.856  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.891   2.216  -2.869  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.828   3.894  -1.074  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.381   2.762  -1.309  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.048   3.098   0.301  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.011   2.619  -1.394  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.740   0.031  -1.050  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.701  -3.860  -1.642  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.544  -2.924   0.239  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.034  -4.622  -0.009  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.764  -3.987  -1.371  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.692  -3.271   1.258  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.232  -4.918  -0.535  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.849  -2.437  -0.680  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.181  -3.497   1.694  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.561  -0.791   1.515  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.467   0.599   2.044  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.664   2.491   2.791  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.417   3.882   1.855  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.109   2.081   3.503  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.745   4.013   1.680  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.296   3.012   0.262  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.565   2.996   1.943  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.211   0.503   0.758  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.819  -0.056   3.215  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   17   41                                             
CONECT    3    2    4   42                                                  
CONECT    4    3    5   43                                                  
CONECT    5    4    6    7   14                                             
CONECT    6    5   44                                                       
CONECT    7    5    8    9   10                                             
CONECT    8    7   45   46   47                                             
CONECT    9    7   48   49   50                                             
CONECT   10    7   11   51   52                                             
CONECT   11   10   12   13   53                                             
CONECT   12   11   54                                                       
CONECT   13   11   14   55   56                                             
CONECT   14   13   15   16    5                                             
CONECT   15   14   57   58   59                                             
CONECT   16   14   60                                                       
CONECT   17    2   18                                                       
CONECT   18   17   19   27   61                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   23   62                                             
CONECT   21   20   22   63   64                                             
CONECT   22   21   65                                                       
CONECT   23   20   24   25   66                                             
CONECT   24   23   67                                                       
CONECT   25   23   26   27   68                                             
CONECT   26   25   69                                                       
CONECT   27   25   28   18   70                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   36   71                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   72   73                                             
CONECT   32   31   33   34   36                                             
CONECT   33   32   74                                                       
CONECT   34   32   35   75   76                                             
CONECT   35   34   77                                                       
CONECT   36   32   37   29   78                                             
CONECT   37   36   79                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  162    0
END

RDKit          3D

79 81  0  0  0  0  0  0  0  0999 V2000
   -0.0507    1.5595    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    0.6671    0.1070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4605    0.5958   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    0.7024    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261    0.6397    0.0382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6753    0.9142    1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903   -0.6937   -0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3518   -1.5269   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8356   -1.5256    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812   -0.5590   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2285    0.1521   -2.5758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4433    0.4725   -3.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655    1.3623   -2.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    1.7640   -0.9050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3365    2.9362   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626    2.2925   -0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -0.5779    0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -0.9063   -0.4231 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4077   -1.9026   -1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418   -3.1887   -0.8313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0602   -3.6262   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -3.6083   -1.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -3.4026    0.3321 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7629   -4.7061    0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785   -2.3679    0.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3726   -2.6402    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032   -0.9986    0.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7617   -0.0414    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    0.8124    1.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8788    2.1582    0.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    2.7780    1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174    2.1490    2.1358 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1133    2.1136    3.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706    2.9774    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622    2.4367    1.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    0.7747    1.5439 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6326   -0.1319    2.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    2.1398    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    2.3198    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    1.0191    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325    1.2027   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1961    0.8410    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4335   -1.6517   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3430   -0.9034    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684   -1.8818    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911   -2.4145    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668    0.0510   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0174   -1.5455   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -0.5583   -3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0812    0.6869   -2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    1.2857   -2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910    2.2156   -2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    3.8942   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    2.7619   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476    3.0984    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107    2.6188   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.0306   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -3.8604   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -2.9237    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -4.6217   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -3.9867   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -3.2710    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   -4.9175   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -2.4369   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -3.4973    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -0.7907    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.5990    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.4912    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166    3.8815    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1085    2.0807    3.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7454    4.0130    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961    3.0118    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648    2.9964    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    0.5029    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -0.0556    3.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  6
  7  9  1  0
  7 10  1  0
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  2 17  1  0
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 20 23  1  0
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 27 18  1  0
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  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  6
  3 42  1  0
  4 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
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 27 70  1  1
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 33 74  1  0
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 34 76  1  0
 35 77  1  0
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 37 79  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3R,5R,6S,7E,9R-Megastigman-7-en-3,5,6,9-tetrol-9-O-b-D-apiofuranosyl-(1-->2)-b-D-glucopyranoside	Generator
3R,5R,6S,7E,9R-Megastigman-7-en-3,5,6,9-tetrol-9-O-β-D-apiofuranosyl-(1-->2)-β-D-glucopyranoside	Generator

Chemical Formula

C₂₄H₄₂O₁₃

Average Mass

538.5870 Da

Monoisotopic Mass

538.26254 Da

IUPAC Name

(1S,2R,4R)-1-[(1E,3R)-3-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H42O13/c1-12(5-6-24(33)21(2,3)7-13(27)8-22(24,4)31)35-19-17(16(29)15(28)14(9-25)36-19)37-20-18(30)23(32,10-26)11-34-20/h5-6,12-20,25-33H,7-11H2,1-4H3/b6-5+/t12-,13-,14-,15-,16+,17-,18+,19-,20+,22-,23-,24+/m1/s1

InChI Key

UMFFAJRUJZBSLP-OYCJCDMGSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. YIM 63342	NPAtlas	22934740

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-3.1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	11.77	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	218.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	125.77 m³·mol⁻¹	ChemAxon
Polarizability	54.38 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

NPAtlas ID

NPA001940

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440771

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583635

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3R,5R,6S,7E,9R-megastigman-7-en-3,5,6,9-tetrol-9-O-β-D-apiofuranosyl-(1→2)-β-D-glucopyranoside (NP0011046)

MOL for NP0011046 (3R,5R,6S,7E,9R-megastigman-7-en-3,5,6,9-tetrol-9-O-β-D-apiofuranosyl-(1→2)-β-D-glucopyranoside)

3D MOL for NP0011046 (3R,5R,6S,7E,9R-megastigman-7-en-3,5,6,9-tetrol-9-O-β-D-apiofuranosyl-(1→2)-β-D-glucopyranoside)

3D SDF for NP0011046 (3R,5R,6S,7E,9R-megastigman-7-en-3,5,6,9-tetrol-9-O-β-D-apiofuranosyl-(1→2)-β-D-glucopyranoside)

3D-SDF for NP0011046 (3R,5R,6S,7E,9R-megastigman-7-en-3,5,6,9-tetrol-9-O-β-D-apiofuranosyl-(1→2)-β-D-glucopyranoside)

PDB for NP0011046 (3R,5R,6S,7E,9R-megastigman-7-en-3,5,6,9-tetrol-9-O-β-D-apiofuranosyl-(1→2)-β-D-glucopyranoside)

3D PDB for NP0011046 (3R,5R,6S,7E,9R-megastigman-7-en-3,5,6,9-tetrol-9-O-β-D-apiofuranosyl-(1→2)-β-D-glucopyranoside)

SMILES for NP0011046 (3R,5R,6S,7E,9R-megastigman-7-en-3,5,6,9-tetrol-9-O-β-D-apiofuranosyl-(1→2)-β-D-glucopyranoside)

INCHI for NP0011046 (3R,5R,6S,7E,9R-megastigman-7-en-3,5,6,9-tetrol-9-O-β-D-apiofuranosyl-(1→2)-β-D-glucopyranoside)

Structure for NP0011046 (3R,5R,6S,7E,9R-megastigman-7-en-3,5,6,9-tetrol-9-O-β-D-apiofuranosyl-(1→2)-β-D-glucopyranoside)

3D Structure for NP0011046 (3R,5R,6S,7E,9R-megastigman-7-en-3,5,6,9-tetrol-9-O-β-D-apiofuranosyl-(1→2)-β-D-glucopyranoside)