NP-MRD: Showing NP-Card for 24-epibrassinolide (NP0037983)

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Record Information

Version

2.0

Created at

2021-06-20 20:47:08 UTC

Updated at

2021-06-30 00:10:31 UTC

NP-MRD ID

NP0037983

Secondary Accession Numbers

None

Natural Product Identification

Common Name

24-epibrassinolide

Provided By

JEOL Database JEOL Logo

Description

Brassinolide belongs to the class of organic compounds known as brassinolides and derivatives. These are cholestane based steroid lactones containing benzo[c]indeno[5,4-e]oxepin-3-one. Thus, brassinolide is considered to be a sterol. Brassinolide has been detected, but not quantified in, several different foods, such as common grapes (Vitis vinifera), almonds (Prunus dulcis), flaxseeds (Linum usitatissimum), cloves (Syzygium aromaticum), and mandarin orange (clementine, tangerine). This could make brassinolide a potential biomarker for the consumption of these foods. Brassinolide is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 24-epibrassinolide is found in Brassica campestris , Thea sinensis , Gypsophila perfoliata, Helianthus annuus and Senna tora. 24-epibrassinolide was first documented in 2021 (PMID: 34333543). Based on a literature review very few articles have been published on Brassinolide (PMID: 34295316).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122473D          

 82 85  0  0  0  0            999 V2000
    2.2287   -0.3010   -6.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -1.2209   -4.9187 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8860   -2.5427   -4.8645 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0161   -3.3786   -6.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -3.4410   -3.6308 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4520   -4.0588   -3.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -2.7456   -2.2459 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3518   -3.7672   -1.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -2.0172   -1.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6111    0.9738    0.2995 C   0  0  1  0  0  0  0  0  0  0  0  0
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 23 22  1  0  0  0  0
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  4  2  1  0  0  0  0
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M  END

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
    2.2287   -0.3010   -6.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -1.2209   -4.9187 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8860   -2.5427   -4.8645 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0161   -3.3786   -6.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -3.4410   -3.6308 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4520   -4.0588   -3.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -2.7456   -2.2459 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3518   -3.7672   -1.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -2.0172   -1.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4199   -3.0093   -1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9187    4.2303    4.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    3.0158    6.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692    0.9434    6.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264    2.2912    4.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2114    0.1885    4.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    0.3855    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250    0.1756    4.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191    3.1752    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    3.3985    2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    1.9968    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    0.2879    3.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    0.3774    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -0.7704    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -1.7238   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -1.7733    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    1.2621   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    1.0000   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -0.1475   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 19 18  1  0
 15 14  1  0
 14 13  1  0
 12 13  1  0
 12 33  1  0
 21 22  1  0
 25 26  1  0
 16 17  1  0
 23 24  1  0
 18 17  1  0
 19 20  2  0
 30 16  1  0
 28 29  1  6
 28 27  1  0
 33 34  1  6
 12 10  1  0
 25 23  1  0
 10  8  1  0
 21 28  1  0
 10 11  1  0
 30 31  1  0
  8  6  1  0
 16 15  1  0
  6  4  1  0
 33 32  1  0
  4  2  1  0
 32 31  1  0
  2  1  1  0
 33 15  1  0
  2  3  1  0
 28 30  1  0
  6  7  1  0
 25 27  1  0
  8  9  1  0
 21 19  1  0
  4  5  1  0
 25 68  1  6
 23 66  1  1
 22 64  1  0
 22 65  1  0
 27 70  1  0
 27 71  1  0
 21 63  1  1
 17 61  1  0
 17 62  1  0
 30 75  1  1
 16 60  1  6
 32 78  1  0
 32 79  1  0
 31 76  1  0
 31 77  1  0
 15 59  1  1
 14 57  1  0
 14 58  1  0
 13 55  1  0
 13 56  1  0
 12 54  1  1
 26 69  1  0
 24 67  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 10 50  1  6
  8 48  1  6
 11 51  1  0
 11 52  1  0
 11 53  1  0
  6 46  1  1
  4 42  1  1
  2 38  1  1
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  7 47  1  0
  9 49  1  0
  5 43  1  0
  5 44  1  0
  5 45  1  0
M  END


  Mrv1652306202122473D          

 82 85  0  0  0  0            999 V2000
    2.2287   -0.3010   -6.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -1.2209   -4.9187 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2269   -1.4075   -5.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -2.5427   -4.8645 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0161   -3.3786   -6.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -3.4410   -3.6308 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4520   -4.0588   -3.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -2.7456   -2.2459 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3518   -3.7672   -1.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -2.0172   -1.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4199   -3.0093   -1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -1.2190   -0.5799 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0155   -0.2014   -0.5961 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6111    0.9738    0.2995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3227    0.5140    0.9743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5879    1.5887    1.6091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2070    2.3864    2.6547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2991    3.7198    2.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    3.9882    3.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902    5.1185    3.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    2.8467    3.9355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2805    3.5074    4.9148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1672    2.5044    5.6225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3609    1.6547    6.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261    1.6633    4.6002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6887    0.6828    5.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631    0.9445    3.6564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9308    1.8575    2.9091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6979    2.6499    1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    0.8911    2.2519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4820   -0.1405    1.2762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4949   -1.0961    0.5946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3667   -0.3415   -0.1182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9281    0.4906   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -0.6954   -7.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905    0.6886   -5.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -0.1630   -6.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   -0.6705   -3.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026   -1.9687   -5.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -0.4346   -5.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -1.9222   -4.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -2.2472   -4.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -3.7002   -6.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -4.2789   -6.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738   -2.8210   -7.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -4.2810   -3.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -4.5332   -2.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -2.0537   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -3.3188   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621   -1.2971   -2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -3.6487   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -2.4868   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -3.6556   -2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -1.9400    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    0.1698   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -0.6723   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    1.1936    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    1.8763   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -0.1557    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    2.2814    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    1.8941    3.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    2.5235    2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754    2.2980    4.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    4.0767    5.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    4.2303    4.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    3.0158    6.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692    0.9434    6.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264    2.2912    4.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2114    0.1885    4.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    0.3855    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250    0.1756    4.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191    3.1752    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    3.3985    2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    1.9968    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    0.2879    3.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    0.3774    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -0.7704    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -1.7238   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -1.7733    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    1.2621   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    1.0000   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -0.1475   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0  0  0  0
 19 18  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 21 22  1  0  0  0  0
 25 26  1  0  0  0  0
 16 17  1  0  0  0  0
 23 24  1  0  0  0  0
 18 17  1  0  0  0  0
 19 20  2  0  0  0  0
 30 16  1  0  0  0  0
 28 29  1  6  0  0  0
 28 27  1  0  0  0  0
 33 34  1  6  0  0  0
 12 10  1  0  0  0  0
 25 23  1  0  0  0  0
 10  8  1  0  0  0  0
 21 28  1  0  0  0  0
 10 11  1  0  0  0  0
 30 31  1  0  0  0  0
  8  6  1  0  0  0  0
 16 15  1  0  0  0  0
  6  4  1  0  0  0  0
 33 32  1  0  0  0  0
  4  2  1  0  0  0  0
 32 31  1  0  0  0  0
  2  1  1  0  0  0  0
 33 15  1  0  0  0  0
  2  3  1  0  0  0  0
 28 30  1  0  0  0  0
  6  7  1  0  0  0  0
 25 27  1  0  0  0  0
  8  9  1  0  0  0  0
 21 19  1  0  0  0  0
  4  5  1  0  0  0  0
 25 68  1  6  0  0  0
 23 66  1  1  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 21 63  1  1  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 30 75  1  1  0  0  0
 16 60  1  6  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 15 59  1  1  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 12 54  1  1  0  0  0
 26 69  1  0  0  0  0
 24 67  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 10 50  1  6  0  0  0
  8 48  1  6  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
  6 46  1  1  0  0  0
  4 42  1  1  0  0  0
  2 38  1  1  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  7 47  1  0  0  0  0
  9 49  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037983

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1

> <INCHI_KEY>
IXVMHGVQKLDRKH-QHBHMFGVSA-N

> <FORMULA>
C28H48O6

> <MOLECULAR_WEIGHT>
480.6771

> <EXACT_MASS>
480.345089268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.47593792768113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadecan-8-one

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.1300668850000006

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.049639857649005

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.45360092847758

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1531432845161893

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
130.4066

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadecan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
    2.2287   -0.3010   -6.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -1.2209   -4.9187 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2269   -1.4075   -5.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -2.5427   -4.8645 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0161   -3.3786   -6.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -3.4410   -3.6308 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4520   -4.0588   -3.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -2.7456   -2.2459 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3518   -3.7672   -1.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -2.0172   -1.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4199   -3.0093   -1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -1.2190   -0.5799 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0155   -0.2014   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    0.9738    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8381    0.8911    2.2519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4820   -0.1405    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -1.0961    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -0.3415   -0.1182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9281    0.4906   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -0.6954   -7.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5026   -1.9687   -5.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -0.4346   -5.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -1.9222   -4.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -2.2472   -4.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -3.7002   -6.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -4.2789   -6.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738   -2.8210   -7.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -4.2810   -3.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -4.5332   -2.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -2.0537   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -3.3188   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621   -1.2971   -2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -3.6487   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -2.4868   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -3.6556   -2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -1.9400    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    0.1698   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -0.6723   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    1.1936    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    1.8763   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -0.1557    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    2.2814    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    1.8941    3.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    2.5235    2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754    2.2980    4.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    4.0767    5.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    4.2303    4.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    3.0158    6.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692    0.9434    6.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264    2.2912    4.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2114    0.1885    4.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    0.3855    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250    0.1756    4.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191    3.1752    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    3.3985    2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    1.9968    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    0.2879    3.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    0.3774    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -0.7704    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -1.7238   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -1.7733    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    1.2621   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    1.0000   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -0.1475   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 19 18  1  0
 15 14  1  0
 14 13  1  0
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 33 15  1  0
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 28 30  1  0
  6  7  1  0
 25 27  1  0
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 21 63  1  1
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 34 80  1  0
 34 81  1  0
 34 82  1  0
 10 50  1  6
  8 48  1  6
 11 51  1  0
 11 52  1  0
 11 53  1  0
  6 46  1  1
  4 42  1  1
  2 38  1  1
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  7 47  1  0
  9 49  1  0
  5 43  1  0
  5 44  1  0
  5 45  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.229  -0.301  -6.048  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.712  -1.221  -4.919  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.227  -1.408  -5.035  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.886  -2.543  -4.864  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.016  -3.379  -6.149  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.160  -3.441  -3.631  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.452  -4.059  -3.741  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.088  -2.746  -2.246  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.352  -3.767  -1.265  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.750  -2.017  -1.920  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.420  -3.009  -1.905  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.842  -1.219  -0.580  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.015  -0.201  -0.596  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.611   0.974   0.300  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.323   0.514   0.974  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.588   1.589   1.609  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.207   2.386   2.655  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.299   3.720   2.770  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.524   3.988   3.261  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.990   5.119   3.147  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.275   2.847   3.936  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.281   3.507   4.915  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.167   2.504   5.622  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.361   1.655   6.444  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.926   1.663   4.600  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.689   0.683   5.314  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.963   0.945   3.656  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.931   1.857   2.909  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.698   2.650   1.821  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.838   0.891   2.252  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.482  -0.141   1.276  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.495  -1.096   0.595  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.367  -0.342  -0.118  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.928   0.491  -1.296  0.00  0.00           C+0
HETATM   35  H   UNK     0       2.487  -0.695  -7.036  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.691   0.689  -5.960  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.143  -0.163  -6.004  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.528  -0.671  -3.989  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.503  -1.969  -5.932  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.729  -0.435  -5.090  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.637  -1.922  -4.162  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.830  -2.247  -4.803  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.046  -3.700  -6.331  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.395  -4.279  -6.084  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.674  -2.821  -7.026  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.456  -4.281  -3.647  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.570  -4.533  -2.893  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.934  -2.054  -2.181  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.570  -3.319  -0.430  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.562  -1.297  -2.724  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.393  -3.649  -1.017  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.378  -2.487  -1.929  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.422  -3.656  -2.787  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.045  -1.940   0.225  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.224   0.170  -1.606  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.932  -0.672  -0.222  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.404   1.194   1.021  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.449   1.876  -0.301  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.632  -0.156   1.795  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.926   2.281   0.831  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.261   1.894   3.631  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.244   2.523   2.340  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.575   2.298   4.576  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.712   4.077   5.662  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.919   4.230   4.391  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.869   3.016   6.290  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.969   0.943   6.731  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.626   2.291   4.038  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.211   0.189   4.658  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.575   0.386   2.938  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.425   0.176   4.228  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.019   3.175   1.143  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.365   3.398   2.261  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.329   1.997   1.210  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.438   0.288   3.082  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.055   0.377   0.501  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.197  -0.770   1.816  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.060  -1.724  -0.099  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.079  -1.773   1.352  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.632   1.262  -0.973  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.140   1.000  -1.859  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.468  -0.148  -2.003  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3   38                                             
CONECT    3    2   39   40   41                                             
CONECT    4    6    2    5   42                                             
CONECT    5    4   43   44   45                                             
CONECT    6    8    4    7   46                                             
CONECT    7    6   47                                                       
CONECT    8   10    6    9   48                                             
CONECT    9    8   49                                                       
CONECT   10   12    8   11   50                                             
CONECT   11   10   51   52   53                                             
CONECT   12   13   33   10   54                                             
CONECT   13   14   12   55   56                                             
CONECT   14   15   13   57   58                                             
CONECT   15   14   16   33   59                                             
CONECT   16   17   30   15   60                                             
CONECT   17   16   18   61   62                                             
CONECT   18   19   17                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   22   28   19   63                                             
CONECT   22   23   21   64   65                                             
CONECT   23   22   24   25   66                                             
CONECT   24   23   67                                                       
CONECT   25   26   23   27   68                                             
CONECT   26   25   69                                                       
CONECT   27   28   25   70   71                                             
CONECT   28   29   27   21   30                                             
CONECT   29   28   72   73   74                                             
CONECT   30   16   31   28   75                                             
CONECT   31   30   32   76   77                                             
CONECT   32   33   31   78   79                                             
CONECT   33   12   34   32   15                                             
CONECT   34   33   80   81   82                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

RDKit          3D

82 85  0  0  0  0  0  0  0  0999 V2000
    2.2287   -0.3010   -6.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -1.2209   -4.9187 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2269   -1.4075   -5.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -2.5427   -4.8645 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0161   -3.3786   -6.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -3.4410   -3.6308 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4520   -4.0588   -3.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -2.7456   -2.2459 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3518   -3.7672   -1.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -2.0172   -1.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4199   -3.0093   -1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -1.2190   -0.5799 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0155   -0.2014   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    0.9738    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    0.5140    0.9743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5879    1.5887    1.6091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2070    2.3864    2.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    3.7198    2.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    3.9882    3.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902    5.1185    3.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    2.8467    3.9355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2805    3.5074    4.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672    2.5044    5.6225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3609    1.6547    6.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261    1.6633    4.6002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6887    0.6828    5.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631    0.9445    3.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308    1.8575    2.9091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6979    2.6499    1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    0.8911    2.2519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4820   -0.1405    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -1.0961    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -0.3415   -0.1182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9281    0.4906   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -0.6954   -7.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905    0.6886   -5.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -0.1630   -6.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   -0.6705   -3.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026   -1.9687   -5.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -0.4346   -5.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -1.9222   -4.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -2.2472   -4.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -3.7002   -6.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -4.2789   -6.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738   -2.8210   -7.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -4.2810   -3.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -4.5332   -2.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -2.0537   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -3.3188   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621   -1.2971   -2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -3.6487   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -2.4868   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -3.6556   -2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -1.9400    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    0.1698   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -0.6723   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    1.1936    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    1.8763   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -0.1557    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    2.2814    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    1.8941    3.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    2.5235    2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754    2.2980    4.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    4.0767    5.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    4.2303    4.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    3.0158    6.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692    0.9434    6.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264    2.2912    4.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2114    0.1885    4.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    0.3855    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250    0.1756    4.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191    3.1752    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    3.3985    2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    1.9968    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    0.2879    3.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    0.3774    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -0.7704    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -1.7238   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -1.7733    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    1.2621   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    1.0000   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -0.1475   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 19 18  1  0
 15 14  1  0
 14 13  1  0
 12 13  1  0
 12 33  1  0
 21 22  1  0
 25 26  1  0
 16 17  1  0
 23 24  1  0
 18 17  1  0
 19 20  2  0
 30 16  1  0
 28 29  1  6
 28 27  1  0
 33 34  1  6
 12 10  1  0
 25 23  1  0
 10  8  1  0
 21 28  1  0
 10 11  1  0
 30 31  1  0
  8  6  1  0
 16 15  1  0
  6  4  1  0
 33 32  1  0
  4  2  1  0
 32 31  1  0
  2  1  1  0
 33 15  1  0
  2  3  1  0
 28 30  1  0
  6  7  1  0
 25 27  1  0
  8  9  1  0
 21 19  1  0
  4  5  1  0
 25 68  1  6
 23 66  1  1
 22 64  1  0
 22 65  1  0
 27 70  1  0
 27 71  1  0
 21 63  1  1
 17 61  1  0
 17 62  1  0
 30 75  1  1
 16 60  1  6
 32 78  1  0
 32 79  1  0
 31 76  1  0
 31 77  1  0
 15 59  1  1
 14 57  1  0
 14 58  1  0
 13 55  1  0
 13 56  1  0
 12 54  1  1
 26 69  1  0
 24 67  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 10 50  1  6
  8 48  1  6
 11 51  1  0
 11 52  1  0
 11 53  1  0
  6 46  1  1
  4 42  1  1
  2 38  1  1
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  7 47  1  0
  9 49  1  0
  5 43  1  0
  5 44  1  0
  5 45  1  0
M  END

View in JSmol

Synonyms

Value	Source
24-Epibrassinolide	HMDB
2,3,22,23-Tetrahydroxy-24-methyl-b-homo-7-oxacholestan-6-one	HMDB
2alpha,3alpha,22alpha,23alpha-Tetrahydroxy-24alpha-methyl-b-homo-7-oxa-5alpha-cholestan-6-one	HMDB
Brassinolide, (2alpha,3alpha,5alpha,22S,23S)-isomer	HMDB
Brassinolide, (2alpha,3alpha,5alpha.22R,23R)-isomer	HMDB
Brassinolide	MeSH

Chemical Formula

C₂₈H₄₈O₆

Average Mass

480.6771 Da

Monoisotopic Mass

480.34509 Da

IUPAC Name

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadecan-8-one

Traditional Name

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadecan-8-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1

InChI Key

IXVMHGVQKLDRKH-QHBHMFGVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Alnus glutinosa	KNApSAcK Database	22123792
Arabidopsis thaliana	KNApSAcK Database	22123792
Brassica campestris	KNApSAcK Database	22123792
Brassica napus	KNApSAcK Database	22123792
Brassica rapa subsp. oleifera	Plant	KNApSAcK
Camellia sinensis	Plant	KNApSAcK
Castanea crenata	KNApSAcK Database	22123792
Catharanthus roseus	KNApSAcK Database	22123792
Distylium racemosum	KNApSAcK Database	22123792
Dolichos lablab	KNApSAcK Database	22123792
Fagopyrum esculentum	KNApSAcK Database	22123792
Gypsophila perfoliata	LOTUS Database	35616633
Helianthus annuus	KNApSAcK Database	22123792
Helianthus annuus L.	Plant	KNApSAcK
Lablab purpureus	KNApSAcK Database	22123792
Phaseolus vulgaris	KNApSAcK Database	22123792
Pinus sylvestris	KNApSAcK Database	22123792
Raphanus sativus	KNApSAcK Database	22123792
Senna tora	LOTUS Database	35616633
Thea sinensis	KNApSAcK Database	22123792
Vicia faba	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as brassinolides and derivatives. These are cholestane based steroid lactones containing benzo[c]indeno[5,4-e]oxepin-3-one.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Brassinolides and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.5	ALOGPS
logP	3.13	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.41 m³·mol⁻¹	ChemAxon
Polarizability	55.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0034081

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Brassinolide

METLIN ID

Not Available

PubChem Compound

443055

PDB ID

Not Available

ChEBI ID

27722

Good Scents ID

rw1588611

References

General References

Hao S, Lu Y, Peng Z, Wang E, Chao L, Zhong S, Yao Y: McMYB4 improves temperature adaptation by regulating phenylpropanoid metabolism and hormone signaling in apple. Hortic Res. 2021 Aug 1;8(1):182. doi: 10.1038/s41438-021-00620-0. [PubMed:34333543 ]
Shi L, Zhang K, Xie L, Yang M, Xie B, He S, Liu Z: The Pepper Mitogen-Activated Protein Kinase CaMAPK7 Acts as a Positive Regulator in Response to Ralstonia solanacearum Infection. Front Microbiol. 2021 Jul 6;12:664926. doi: 10.3389/fmicb.2021.664926. eCollection 2021. [PubMed:34295316 ]
Chen, H., et al. (2009). Chen, H., et al, Tetrahedron 65, 2097 (2009). Tetrahedron.

Showing NP-Card for 24-epibrassinolide (NP0037983)

MOL for NP0037983 (24-epibrassinolide)

3D MOL for NP0037983 (24-epibrassinolide)

3D SDF for NP0037983 (24-epibrassinolide)

3D-SDF for NP0037983 (24-epibrassinolide)

PDB for NP0037983 (24-epibrassinolide)

3D PDB for NP0037983 (24-epibrassinolide)

SMILES for NP0037983 (24-epibrassinolide)

INCHI for NP0037983 (24-epibrassinolide)

Structure for NP0037983 (24-epibrassinolide)

3D Structure for NP0037983 (24-epibrassinolide)