NP-MRD: Showing NP-Card for Alterbrassinoid B (NP0020631)

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Record Information

Version

2.0

Created at

2021-01-06 06:01:48 UTC

Updated at

2021-07-15 17:34:10 UTC

NP-MRD ID

NP0020631

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alterbrassinoid B

Provided By

NPAtlas

Description

Alterbrassinoid B is found in Alternaria brassicicola. Based on a literature review very few articles have been published on (1S,4R,7S,8R,9S,14R)-14-{[(3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-5-oxo-6-(propan-2-yl)tricyclo[9.3.0.0³,⁷]Tetradeca-1,6-dien-4-yl]methyl}-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-12-(propan-2-yl)tricyclo[9.2.1.0³,⁷]Tetradeca-2,11-dien-13-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107533D          

113118  0  0  0  0            999 V2000
   -7.7064   -0.5970    3.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3893   -0.4205    3.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021   -0.2430    2.8585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3163   -1.2451    1.7879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0708   -2.4626    2.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4448   -1.4287    0.8334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3311   -0.1415    0.0583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8269   -0.1362   -0.2658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1520   -0.8057    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -0.9801    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -1.5528    0.3058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0291   -2.4461    1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -2.3377   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -3.5467   -1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -1.3038   -1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -1.5809   -3.3995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8365   -2.2461   -3.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -2.6322   -3.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -0.1363   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    1.2177   -1.7204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6717    1.3831   -1.9315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8741    2.6138   -2.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    1.2500   -0.6081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9330    2.1215    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.5885   -0.3555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2031    0.4278    0.4762 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7448    1.3114   -0.2124 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2767    2.3217    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298    2.5877    1.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    2.8325    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    4.1812    0.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3734    4.3245    1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    5.2975    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    1.8976   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    2.2210   -1.4409 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3949    2.0593   -0.6340 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4664    2.5539   -1.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199    0.6114   -0.2941 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5279   -0.3359   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    0.2062    0.9931 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9687   -0.7306    1.7210 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0296   -1.4873    2.6206 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8338   -1.6716    1.7305 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7084   -1.8369    2.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -2.8218    0.8114 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2879   -4.0218    1.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368   -5.0653    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -0.4370    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -0.2859    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    0.6899   -0.6606 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8267    0.1623   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2366    0.2117    3.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0844   -1.5756    3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1953   -0.4515    4.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749   -0.1520    3.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5990    0.7862    2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.6763    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2274   -2.2680    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4398   -1.4752    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9364   -0.1775   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6246    0.7350    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063   -0.7658   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -0.6024    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -3.2943    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.7024   -4.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087   -2.9202   -2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6662   -1.5094   -3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537   -2.8566   -4.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -3.1796   -3.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -3.3807   -4.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412   -2.1263   -4.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906    1.5652   -2.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    1.9519   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    0.6051   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772    2.5725   -3.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4212    1.7738   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    1.6435    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860    2.5842    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    2.9766    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -1.2040   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -0.0682    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.0684    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759    1.8715   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    4.4186   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    4.4860    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    5.2745    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    3.4481    2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256    5.5423   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    6.1628    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    4.8894    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    1.6323   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475    3.2935   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404    2.6027    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    2.5844   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336    0.6283   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155   -0.7494   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707   -1.1549   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426    0.2081   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    1.1406    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -1.4061    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505   -0.1829    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -0.9034    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -2.4498    2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -2.4155    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569   -2.6405    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -2.9351    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -5.9955    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261   -5.2367   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828   -4.8826    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   -1.0774    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    0.5410   -2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -0.9385   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482    0.4103   -2.4973 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  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
  9  4  1  0  0  0  0
 25 11  1  0  0  0  0
 50 27  1  0  0  0  0
 23  8  1  0  0  0  0
 50 34  1  0  0  0  0
 48 40  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  5 57  1  0  0  0  0
  6 58  1  0  0  0  0
  6 59  1  0  0  0  0
  7 60  1  0  0  0  0
  7 61  1  0  0  0  0
  8 62  1  6  0  0  0
 10 63  1  0  0  0  0
 12 64  1  0  0  0  0
 16 65  1  6  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
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 18 69  1  0  0  0  0
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 18 71  1  0  0  0  0
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 24 77  1  0  0  0  0
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 27 83  1  6  0  0  0
 31 84  1  6  0  0  0
 32 85  1  0  0  0  0
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 32 87  1  0  0  0  0
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 35 91  1  0  0  0  0
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 37 94  1  0  0  0  0
 38 95  1  1  0  0  0
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 40 99  1  1  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
 42102  1  0  0  0  0
 42103  1  0  0  0  0
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 47109  1  0  0  0  0
 49110  1  0  0  0  0
 51111  1  0  0  0  0
 51112  1  0  0  0  0
 51113  1  0  0  0  0
M  END

     RDKit          3D

113118  0  0  0  0  0  0  0  0999 V2000
   -7.7064   -0.5970    3.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3893   -0.4205    3.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021   -0.2430    2.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163   -1.2451    1.7879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0708   -2.4626    2.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4448   -1.4287    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3311   -0.1415    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269   -0.1362   -0.2658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1520   -0.8057    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -0.9801    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -1.5528    0.3058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0291   -2.4461    1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -2.3377   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -3.5467   -1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -1.3038   -1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -1.5809   -3.3995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8365   -2.2461   -3.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -2.6322   -3.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -0.1363   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    1.2177   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717    1.3831   -1.9315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8741    2.6138   -2.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    1.2500   -0.6081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9330    2.1215    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107533D          

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M  END
> <DATABASE_ID>
NP0020631

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C2=C(C(=O)[C@]([H])(C([H])([H])[C@]3([H])C4=C(C(=O)[C@]3(O[H])\C([H])=C3/[C@@]([H])(C([H])([H])C([H])([H])[C@]3(O[H])C([H])([H])OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C4([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(\C([H])=C2/[C@@]([H])(C([H])([H])C([H])([H])[C@]2(O[H])C([H])([H])OC([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H62O9/c1-21(2)35-27-14-33(43)23(5)26-11-13-41(48,20-51-9)32(26)18-42(49,38(35)46)28(27)15-30-37(45)36(22(3)4)29-16-34(44)24(6)25-10-12-40(47,19-50-8)31(25)17-39(29,30)7/h17-18,21-26,28,30,33-34,43-44,47-49H,10-16,19-20H2,1-9H3/b31-17+,32-18+/t23-,24-,25+,26+,28-,30+,33+,34+,39-,40+,41+,42+/m1/s1

> <INCHI_KEY>
CTNMEILPFLBLSC-ZEBCYHNHSA-N

> <FORMULA>
C42H62O9

> <MOLECULAR_WEIGHT>
710.949

> <EXACT_MASS>
710.439383576

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
78.76982161544254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,7S,8R,9S,14R)-14-{[(3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-5-oxo-6-(propan-2-yl)tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-4-yl]methyl}-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-12-(propan-2-yl)tricyclo[9.2.1.0^{3,7}]tetradeca-2,11-dien-13-one

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.3823624693333345

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.190939829558282

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.286581927435021

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37372206337346625

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
198.5729

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,7S,8R,9S,14R)-14-{[(3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyl-5-oxotricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-4-yl]methyl}-1,4,9-trihydroxy-12-isopropyl-4-(methoxymethyl)-8-methyltricyclo[9.2.1.0^{3,7}]tetradeca-2,11-dien-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113118  0  0  0  0  0  0  0  0999 V2000
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   -5.3163   -1.2451    1.7879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0708   -2.4626    2.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4448   -1.4287    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3311   -0.1415    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269   -0.1362   -0.2658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1520   -0.8057    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -0.9801    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -1.5528    0.3058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0291   -2.4461    1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -2.3377   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -3.5467   -1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4857   -1.5809   -3.3995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8365   -2.2461   -3.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -2.6322   -3.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -0.1363   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6717    1.3831   -1.9315 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.9330    2.1215    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.5885   -0.3555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2031    0.4278    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    1.3114   -0.2124 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2767    2.3217    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4854    2.8325    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    4.1812    0.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3734    4.3245    1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    5.2975    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    1.8976   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    2.2210   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3949    2.0593   -0.6340 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4664    2.5539   -1.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199    0.6114   -0.2941 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5279   -0.3359   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    0.2062    0.9931 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9687   -0.7306    1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296   -1.4873    2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338   -1.6716    1.7305 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7084   -1.8369    2.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -2.8218    0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879   -4.0218    1.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368   -5.0653    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -0.4370    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -0.2859    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    0.6899   -0.6606 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8267    0.1623   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2366    0.2117    3.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0844   -1.5756    3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1953   -0.4515    4.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749   -0.1520    3.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5990    0.7862    2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.6763    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2274   -2.2680    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4398   -1.4752    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9364   -0.1775   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6246    0.7350    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063   -0.7658   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -0.6024    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -3.2943    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.7024   -4.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087   -2.9202   -2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6662   -1.5094   -3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537   -2.8566   -4.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -3.1796   -3.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -3.3807   -4.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412   -2.1263   -4.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9395    1.9519   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    0.6051   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772    2.5725   -3.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4212    1.7738   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    1.6435    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860    2.5842    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    2.9766    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -1.2040   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -0.0682    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.0684    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759    1.8715   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    4.4186   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    4.4860    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    5.2745    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    3.4481    2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256    5.5423   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    6.1628    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    4.8894    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    1.6323   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475    3.2935   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404    2.6027    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    2.5844   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336    0.6283   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155   -0.7494   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707   -1.1549   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426    0.2081   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    1.1406    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -1.4061    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505   -0.1829    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -0.9034    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -2.4498    2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -2.4155    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569   -2.6405    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -2.9351    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -5.9955    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261   -5.2367   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828   -4.8826    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   -1.0774    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    0.5410   -2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -0.9385   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482    0.4103   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 30 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  1
 43 45  1  0
 45 46  1  0
 46 47  1  0
 43 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  6
  9  4  1  0
 25 11  1  0
 50 27  1  0
 23  8  1  0
 50 34  1  0
 48 40  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  0
  3 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  6
 10 63  1  0
 12 64  1  0
 16 65  1  6
 17 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 18 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  6
 22 75  1  0
 23 76  1  6
 24 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  6
 26 81  1  0
 26 82  1  0
 27 83  1  6
 31 84  1  6
 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 33 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  1
 37 94  1  0
 38 95  1  1
 39 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  1
 41100  1  0
 41101  1  0
 42102  1  0
 42103  1  0
 44104  1  0
 45105  1  0
 45106  1  0
 47107  1  0
 47108  1  0
 47109  1  0
 49110  1  0
 51111  1  0
 51112  1  0
 51113  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.706  -0.597   3.655  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.389  -0.421   3.836  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.502  -0.243   2.858  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.316  -1.245   1.788  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.071  -2.463   2.398  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.445  -1.429   0.833  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.331  -0.142   0.058  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.827  -0.136  -0.266  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.152  -0.806   0.867  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.876  -0.980   1.064  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.776  -1.553   0.306  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.029  -2.446   1.113  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.165  -2.338  -0.912  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.441  -3.547  -1.003  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.136  -1.304  -1.982  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.486  -1.581  -3.400  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.837  -2.246  -3.467  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.486  -2.632  -3.902  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.766  -0.136  -1.418  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.180   1.218  -1.720  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.672   1.383  -1.932  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.874   2.614  -2.517  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.451   1.250  -0.608  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.933   2.122   0.471  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.822  -0.589  -0.356  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.203   0.428   0.476  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.745   1.311  -0.212  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.277   2.322   0.770  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.730   2.588   1.853  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.485   2.833   0.137  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.041   4.181   0.440  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.373   4.324   1.921  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.057   5.298   0.115  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.940   1.898  -0.700  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.158   2.221  -1.441  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.395   2.059  -0.634  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.466   2.554  -1.414  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.720   0.611  -0.294  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.528  -0.336  -1.425  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.067   0.206   0.993  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.969  -0.731   1.721  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.030  -1.487   2.621  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.834  -1.672   1.730  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.708  -1.837   2.496  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.105  -2.822   0.811  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.288  -4.022   1.518  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.537  -5.065   0.650  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.765  -0.437   0.862  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.604  -0.286   0.252  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.035   0.690  -0.661  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.827   0.162  -2.076  0.00  0.00           C+0
HETATM   52  H   UNK     0      -8.237   0.212   3.067  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.084  -1.576   3.374  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.195  -0.452   4.707  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.475  -0.152   3.364  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.599   0.786   2.364  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.125  -2.676   2.286  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.227  -2.268   0.121  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.440  -1.475   1.246  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.936  -0.178  -0.881  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.625   0.735   0.629  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.806  -0.766  -1.204  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.523  -0.602   2.068  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.568  -3.294   1.111  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.397  -0.702  -4.034  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.009  -2.920  -2.617  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.666  -1.509  -3.579  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.854  -2.857  -4.392  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.028  -3.180  -3.050  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.972  -3.381  -4.547  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.641  -2.126  -4.420  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.691   1.565  -2.648  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.940   1.952  -0.928  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.095   0.605  -2.599  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.877   2.572  -3.502  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.421   1.774  -0.935  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.266   1.644   1.198  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.786   2.584   1.012  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.383   2.977   0.028  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.042  -1.204  -0.838  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.294  -0.068   1.338  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.992   1.068   0.962  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.376   1.871  -1.084  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.956   4.419  -0.109  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.468   4.486   2.529  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.975   5.274   1.997  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.947   3.448   2.277  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.126   5.542  -0.961  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.194   6.163   0.774  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.050   4.889   0.288  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.285   1.632  -2.373  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.147   3.293  -1.795  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.440   2.603   0.311  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.272   2.584  -0.835  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.834   0.628  -0.082  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.516  -0.749  -1.515  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.271  -1.155  -1.335  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.743   0.208  -2.377  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.994   1.141   1.618  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.493  -1.406   1.030  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.750  -0.183   2.286  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.828  -0.903   3.519  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.531  -2.450   2.872  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.943  -2.416   3.261  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.057  -2.640   0.273  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.327  -2.935   0.024  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.677  -5.995   1.217  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.726  -5.237  -0.081  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.483  -4.883   0.088  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.910  -1.077   0.490  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.612   0.541  -2.763  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.015  -0.939  -2.022  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.848   0.410  -2.497  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   55   56                                             
CONECT    4    3    5    6    9                                             
CONECT    5    4   57                                                       
CONECT    6    4    7   58   59                                             
CONECT    7    6    8   60   61                                             
CONECT    8    7    9   23   62                                             
CONECT    9    8   10    4                                                  
CONECT   10    9   11   63                                                  
CONECT   11   10   12   13   25                                             
CONECT   12   11   64                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17   18   65                                             
CONECT   17   16   66   67   68                                             
CONECT   18   16   69   70   71                                             
CONECT   19   15   20   25                                                  
CONECT   20   19   21   72   73                                             
CONECT   21   20   22   23   74                                             
CONECT   22   21   75                                                       
CONECT   23   21   24    8   76                                             
CONECT   24   23   77   78   79                                             
CONECT   25   19   26   11   80                                             
CONECT   26   25   27   81   82                                             
CONECT   27   26   28   50   83                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32   33   84                                             
CONECT   32   31   85   86   87                                             
CONECT   33   31   88   89   90                                             
CONECT   34   30   35   50                                                  
CONECT   35   34   36   91   92                                             
CONECT   36   35   37   38   93                                             
CONECT   37   36   94                                                       
CONECT   38   36   39   40   95                                             
CONECT   39   38   96   97   98                                             
CONECT   40   38   41   48   99                                             
CONECT   41   40   42  100  101                                             
CONECT   42   41   43  102  103                                             
CONECT   43   42   44   45   48                                             
CONECT   44   43  104                                                       
CONECT   45   43   46  105  106                                             
CONECT   46   45   47                                                       
CONECT   47   46  107  108  109                                             
CONECT   48   43   49   40                                                  
CONECT   49   48   50  110                                                  
CONECT   50   49   51   27   34                                             
CONECT   51   50  111  112  113                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63   10                                                            
CONECT   64   12                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   41                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   42                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
CONECT  106   45                                                            
CONECT  107   47                                                            
CONECT  108   47                                                            
CONECT  109   47                                                            
CONECT  110   49                                                            
CONECT  111   51                                                            
CONECT  112   51                                                            
CONECT  113   51                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  236    0
END

RDKit          3D

113118  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₂H₆₂O₉

Average Mass

710.9490 Da

Monoisotopic Mass

710.43938 Da

IUPAC Name

(1S,4R,7S,8R,9S,14R)-14-{[(3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-5-oxo-6-(propan-2-yl)tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-4-yl]methyl}-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-12-(propan-2-yl)tricyclo[9.2.1.0^{3,7}]tetradeca-2,11-dien-13-one

Traditional Name

(1S,4R,7S,8R,9S,14R)-14-{[(3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyl-5-oxotricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-4-yl]methyl}-1,4,9-trihydroxy-12-isopropyl-4-(methoxymethyl)-8-methyltricyclo[9.2.1.0^{3,7}]tetradeca-2,11-dien-13-one

CAS Registry Number

Not Available

SMILES

COC[C@@]1(O)CC[C@H]2[C@@H](C)[C@@H](O)CC3=C(C(C)C)C(=O)[C@H](C[C@@H]4C5=C(C(C)C)C(=O)[C@]4(O)\C=C4/[C@@H](CC[C@]4(O)COC)[C@@H](C)[C@@H](O)C5)[C@]3(C)\C=C1/2

InChI Identifier

InChI=1S/C42H62O9/c1-21(2)35-27-14-33(43)23(5)26-11-13-41(48,20-51-9)32(26)18-42(49,38(35)46)28(27)15-30-37(45)36(22(3)4)29-16-34(44)24(6)25-10-12-40(47,19-50-8)31(25)17-39(29,30)7/h17-18,21-26,28,30,33-34,43-44,47-49H,10-16,19-20H2,1-9H3/b31-17+,32-18+/t23-,24-,25+,26+,28-,30+,33+,34+,39-,40+,41+,42+/m1/s1

InChI Key

CTNMEILPFLBLSC-ZEBCYHNHSA-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
Alternaria brassicicola	NPAtlas	31573213

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	3.17	ALOGPS
logP	3.38	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.29	ChemAxon
pKa (Strongest Basic)	-0.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	198.57 m³·mol⁻¹	ChemAxon
Polarizability	78.77 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA026846

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683265

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Alterbrassinoid B (NP0020631)

MOL for NP0020631 (Alterbrassinoid B)

3D MOL for NP0020631 (Alterbrassinoid B)

3D SDF for NP0020631 (Alterbrassinoid B)

3D-SDF for NP0020631 (Alterbrassinoid B)

PDB for NP0020631 (Alterbrassinoid B)

3D PDB for NP0020631 (Alterbrassinoid B)

SMILES for NP0020631 (Alterbrassinoid B)

INCHI for NP0020631 (Alterbrassinoid B)

Structure for NP0020631 (Alterbrassinoid B)

3D Structure for NP0020631 (Alterbrassinoid B)