NP-MRD: Showing NP-Card for methyl aeruginosate B (NP0006045)

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Record Information

Version

2.0

Created at

2020-12-09 03:07:13 UTC

Updated at

2021-07-15 16:53:41 UTC

NP-MRD ID

NP0006045

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl aeruginosate B

Provided By

NPAtlas

Description

methyl aeruginosate B is found in Stropharia aeruginosa. Based on a literature review very few articles have been published on (2S,4R,11S,14R,15R)-5-(acetyloxy)-14-[(2R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-4-yl 1-methyl 3-hydroxy-3-methylpentanedioate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119023D          

111115  0  0  0  0            999 V2000
    7.5883    6.2430   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    5.0167    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0947    3.8564   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    3.9161   -1.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1524    2.5934    0.4112 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3826    1.4843   -0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9357    1.2043   -1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3608    0.3358    0.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570    1.9919   -0.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1252    0.9395   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278    0.7258   -2.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    0.1934   -0.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052   -0.8403   -0.9018 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9925   -0.3881   -0.6340 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0028   -1.4833   -0.8241 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9577   -1.8217   -2.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -1.0956   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -1.0672   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807   -0.7034   -0.9270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0624   -0.4882    0.5139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5980   -1.6462    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598    0.6892    0.7935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3491    0.6326    0.3734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2999   -0.3652    0.8612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6779   -0.0598    0.2480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0549    1.3727    0.2899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1940    1.5574   -0.7246 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4331    0.8218   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4414    3.0448   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6751    1.1057   -1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0078    2.1807   -0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9481    2.0248    0.6585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4371    1.9884    1.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614    0.9640    2.2184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3174    0.3305    2.5341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7828    0.0287    1.1641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4377    1.4136    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897   -0.7514    1.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3093   -2.0026    1.7744 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2050   -2.2477    1.5040 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3769   -2.6708    0.0432 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7604   -3.1684   -0.1481 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1026   -4.0434    1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -4.0541   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071   -2.0822   -0.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9479   -2.6360   -0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0976   -2.7794   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870   -3.3593   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072   -2.4231    1.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    6.0299   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    6.8307   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    6.7354   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2543    2.3392    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8378    2.7505    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995    1.9270   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0541    1.2891   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6174    0.1859   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2504   -0.0762    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0038    2.8450   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352    2.3019    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -0.8581   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    0.0968    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615    0.4079   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -0.8711   -2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -2.6650   -2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -2.0650   -2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -1.3416   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305   -1.5162   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447    0.2173   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -1.3267    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -2.1405    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864   -2.4723    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221    1.5539    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651    0.5799   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1275   -1.4125    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4912   -0.3242    1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4222   -0.6462    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7373   -0.4587   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3756    1.7275    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2899    0.0244    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9038    0.3971   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1713    1.5940    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1951    3.5100    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7759    3.4671   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5192    3.1773   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4375    0.6325   -2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125    2.8259    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8037    2.8890    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498    0.6363    2.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    2.0539    2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3893   -0.5478    3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145    1.0500    3.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181    1.5911    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    2.2366    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359    1.4343   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698   -0.0548    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684   -1.9673    2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -2.9390    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -3.1437    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -1.3569    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -3.4759   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -4.6334    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -4.7734    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -3.4539    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825   -3.6131   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -4.3047   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808   -5.0357   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -1.8218    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8770   -3.8492    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8563   -2.5560   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9207   -4.1142   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 45 13  1  0  0  0  0
 41 15  1  0  0  0  0
 38 17  1  0  0  0  0
 36 20  1  0  0  0  0
 32 23  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
  8 58  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
 13 61  1  6  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 16 66  1  0  0  0  0
 18 67  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 73  1  6  0  0  0
 23 74  1  6  0  0  0
 24 75  1  0  0  0  0
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 25 77  1  0  0  0  0
 25 78  1  0  0  0  0
 26 79  1  1  0  0  0
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 28 81  1  0  0  0  0
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 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
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 32 87  1  1  0  0  0
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 34 89  1  0  0  0  0
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 35 91  1  0  0  0  0
 35 92  1  0  0  0  0
 37 93  1  0  0  0  0
 37 94  1  0  0  0  0
 37 95  1  0  0  0  0
 38 96  1  1  0  0  0
 39 97  1  0  0  0  0
 39 98  1  0  0  0  0
 40 99  1  0  0  0  0
 40100  1  0  0  0  0
 41101  1  6  0  0  0
 43102  1  0  0  0  0
 43103  1  0  0  0  0
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 44105  1  0  0  0  0
 44106  1  0  0  0  0
 44107  1  0  0  0  0
 45108  1  1  0  0  0
 48109  1  0  0  0  0
 48110  1  0  0  0  0
 48111  1  0  0  0  0
M  END

     RDKit          3D

111115  0  0  0  0  0  0  0  0999 V2000
    7.5883    6.2430   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    5.0167    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0947    3.8564   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    3.9161   -1.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1524    2.5934    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    1.4843   -0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9357    1.2043   -1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3608    0.3358    0.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570    1.9919   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252    0.9395   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278    0.7258   -2.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    0.1934   -0.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052   -0.8403   -0.9018 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9925   -0.3881   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -1.4833   -0.8241 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9577   -1.8217   -2.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -1.0956   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -1.0672   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807   -0.7034   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624   -0.4882    0.5139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5980   -1.6462    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598    0.6892    0.7935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3491    0.6326    0.3734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2999   -0.3652    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6779   -0.0598    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0549    1.3727    0.2899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1940    1.5574   -0.7246 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4331    0.8218   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4414    3.0448   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119023D          

111115  0  0  0  0            999 V2000
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    6.9207   -4.1142   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48111  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006045

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])O[C@]([H])(C([H])([H])C([H])([H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C(=C([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O10/c1-22(40)47-32-27(48-31(42)21-36(6,45)20-30(41)46-10)19-37(7)25-16-18-38(8)24(23-11-14-29(35(4,5)44)49-33(23)43)15-17-39(38,9)26(25)12-13-28(37)34(32,2)3/h16,23-24,26-29,32-33,43-45H,11-15,17-21H2,1-10H3/t23-,24-,26+,27-,28-,29-,32+,33-,36-,37-,38-,39+/m1/s1

> <INCHI_KEY>
LDAUEXYCJUSXQA-VVDQJYJHSA-N

> <FORMULA>
C39H62O10

> <MOLECULAR_WEIGHT>
690.915

> <EXACT_MASS>
690.434298196

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.97667806706502

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5R,7S,10R,11S,14R,15R)-5-(acetyloxy)-14-[(2R,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-4-yl 1-methyl (3R)-3-hydroxy-3-methylpentanedioate

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
4.362641288999997

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.117048587290665

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.164552656478374

> <JCHEM_PKA_STRONGEST_BASIC>
-3.008555381825741

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
182.51320000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5R,7S,10R,11S,14R,15R)-5-(acetyloxy)-14-[(2R,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-4-yl 1-methyl (3R)-3-hydroxy-3-methylpentanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111115  0  0  0  0  0  0  0  0999 V2000
    7.5883    6.2430   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    5.0167    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0947    3.8564   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    3.9161   -1.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1524    2.5934    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    1.4843   -0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9357    1.2043   -1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3608    0.3358    0.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570    1.9919   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252    0.9395   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278    0.7258   -2.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    0.1934   -0.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052   -0.8403   -0.9018 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9925   -0.3881   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -1.4833   -0.8241 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9577   -1.8217   -2.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -1.0956   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -1.0672   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807   -0.7034   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624   -0.4882    0.5139 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.3491    0.6326    0.3734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2999   -0.3652    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6779   -0.0598    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0549    1.3727    0.2899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1940    1.5574   -0.7246 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4331    0.8218   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4414    3.0448   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4371    1.9884    1.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614    0.9640    2.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    0.3305    2.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    0.0287    1.1641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4377    1.4136    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3093   -2.0026    1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -2.2477    1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -2.6708    0.0432 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7604   -3.1684   -0.1481 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1026   -4.0434    1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -4.0541   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071   -2.0822   -0.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9479   -2.6360   -0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0976   -2.7794   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870   -3.3593   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072   -2.4231    1.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    6.0299   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    6.8307   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    6.7354   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2543    2.3392    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8378    2.7505    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995    1.9270   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0541    1.2891   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6174    0.1859   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2504   -0.0762    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0038    2.8450   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352    2.3019    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -0.8581   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    0.0968    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615    0.4079   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -0.8711   -2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -2.6650   -2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -2.0650   -2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -1.3416   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305   -1.5162   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447    0.2173   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -1.3267    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -2.1405    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5221    1.5539    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651    0.5799   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8037    2.8890    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498    0.6363    2.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    2.0539    2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3893   -0.5478    3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145    1.0500    3.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181    1.5911    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    2.2366    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359    1.4343   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698   -0.0548    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684   -1.9673    2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -2.9390    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -3.1437    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -1.3569    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -3.4759   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -4.6334    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -4.7734    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -3.4539    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825   -3.6131   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -4.3047   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808   -5.0357   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -1.8218    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8770   -3.8492    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8563   -2.5560   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9207   -4.1142   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  6
 26 31  1  0
 31 32  1  0
 32 33  1  0
 22 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  1
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 45 13  1  0
 41 15  1  0
 38 17  1  0
 36 20  1  0
 32 23  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  5 53  1  0
  5 54  1  0
  7 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 13 61  1  6
 14 62  1  0
 14 63  1  0
 16 64  1  0
 16 65  1  0
 16 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 21 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  6
 23 74  1  6
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  1
 28 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 32 87  1  1
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 37 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  1
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  6
 43102  1  0
 43103  1  0
 43104  1  0
 44105  1  0
 44106  1  0
 44107  1  0
 45108  1  1
 48109  1  0
 48110  1  0
 48111  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.588   6.243  -0.409  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.662   5.017   0.275  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.095   3.856  -0.360  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.427   3.916  -1.579  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.152   2.593   0.411  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.383   1.484  -0.245  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.936   1.204  -1.601  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.361   0.336   0.515  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.957   1.992  -0.439  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.125   0.940  -1.088  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.228   0.726  -2.326  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.245   0.193  -0.364  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.405  -0.840  -0.902  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.992  -0.388  -0.634  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.003  -1.483  -0.824  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.958  -1.822  -2.284  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.373  -1.096  -0.399  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.379  -1.067  -1.230  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.781  -0.703  -0.927  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.062  -0.488   0.514  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.598  -1.646   1.279  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.960   0.689   0.794  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.349   0.633   0.373  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.300  -0.365   0.861  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.678  -0.060   0.248  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.055   1.373   0.290  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.194   1.557  -0.725  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.433   0.822  -0.343  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.441   3.045  -0.862  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.675   1.106  -1.962  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.008   2.181  -0.198  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.948   2.025   0.659  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.437   1.988   1.963  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.661   0.964   2.218  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.317   0.331   2.534  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.783   0.029   1.164  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.438   1.414   0.569  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.590  -0.751   1.032  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.309  -2.003   1.774  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.205  -2.248   1.504  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.377  -2.671   0.043  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.760  -3.168  -0.148  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.103  -4.043   1.069  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.926  -4.054  -1.360  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.807  -2.082  -0.184  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.948  -2.636  -0.824  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.098  -2.779  -0.065  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.287  -3.359  -0.731  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.107  -2.423   1.145  0.00  0.00           O+0
HETATM   50  H   UNK     0       7.481   6.030  -1.510  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.472   6.831  -0.159  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.629   6.735  -0.108  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.254   2.339   0.473  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.838   2.751   1.460  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.599   1.927  -2.376  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.054   1.289  -1.549  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.617   0.186  -1.944  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.250  -0.076   0.514  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.004   2.845  -1.144  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.535   2.302   0.522  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.651  -0.858  -1.992  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.008   0.097   0.340  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.762   0.408  -1.375  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.681  -0.871  -2.830  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.308  -2.665  -2.551  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.968  -2.065  -2.695  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.213  -1.342  -2.289  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.430  -1.516  -1.308  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.045   0.217  -1.489  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.342  -1.327   2.074  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.837  -2.140   1.953  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.986  -2.472   0.648  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.522   1.554   0.202  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.365   0.580  -0.756  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.128  -1.413   0.499  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.491  -0.324   1.967  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.422  -0.646   0.855  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.737  -0.459  -0.790  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.376   1.728   1.280  0.00  0.00           H+0
HETATM   80  H   UNK     0     -10.290   0.024   0.389  0.00  0.00           H+0
HETATM   81  H   UNK     0     -10.904   0.397  -1.268  0.00  0.00           H+0
HETATM   82  H   UNK     0     -11.171   1.594   0.021  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.195   3.510   0.116  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.776   3.467  -1.646  0.00  0.00           H+0
HETATM   85  H   UNK     0     -10.519   3.177  -1.094  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.438   0.633  -2.418  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.213   2.826   0.482  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.804   2.889   2.177  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.450   0.636   2.924  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.551   2.054   2.397  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.389  -0.548   3.198  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.615   1.050   3.006  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.318   1.591   0.631  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.870   2.237   1.134  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.636   1.434  -0.528  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.270  -0.055   1.301  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.368  -1.967   2.862  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.722  -2.939   1.305  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.439  -3.144   2.114  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.778  -1.357   1.745  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.675  -3.476  -0.175  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.005  -4.633   0.727  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.320  -4.773   1.273  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.451  -3.454   1.918  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.683  -3.613  -2.067  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.974  -4.305  -1.859  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.381  -5.036  -1.080  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.017  -1.822   0.885  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.877  -3.849   0.091  0.00  0.00           H+0
HETATM  110  H   UNK     0       7.856  -2.556  -1.238  0.00  0.00           H+0
HETATM  111  H   UNK     0       6.921  -4.114  -1.466  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   53   54                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   55   56   57                                             
CONECT    8    6   58                                                       
CONECT    9    6   10   59   60                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   45   61                                             
CONECT   14   13   15   62   63                                             
CONECT   15   14   16   17   41                                             
CONECT   16   15   64   65   66                                             
CONECT   17   15   18   38                                                  
CONECT   18   17   19   67                                                  
CONECT   19   18   20   68   69                                             
CONECT   20   19   21   22   36                                             
CONECT   21   20   70   71   72                                             
CONECT   22   20   23   34   73                                             
CONECT   23   22   24   32   74                                             
CONECT   24   23   25   75   76                                             
CONECT   25   24   26   77   78                                             
CONECT   26   25   27   31   79                                             
CONECT   27   26   28   29   30                                             
CONECT   28   27   80   81   82                                             
CONECT   29   27   83   84   85                                             
CONECT   30   27   86                                                       
CONECT   31   26   32                                                       
CONECT   32   31   33   23   87                                             
CONECT   33   32   88                                                       
CONECT   34   22   35   89   90                                             
CONECT   35   34   36   91   92                                             
CONECT   36   35   37   38   20                                             
CONECT   37   36   93   94   95                                             
CONECT   38   36   39   17   96                                             
CONECT   39   38   40   97   98                                             
CONECT   40   39   41   99  100                                             
CONECT   41   40   42   15  101                                             
CONECT   42   41   43   44   45                                             
CONECT   43   42  102  103  104                                             
CONECT   44   42  105  106  107                                             
CONECT   45   42   46   13  108                                             
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47  109  110  111                                             
CONECT   49   47                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   37                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   48                                                            
CONECT  110   48                                                            
CONECT  111   48                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  230    0
END

RDKit          3D

111115  0  0  0  0  0  0  0  0999 V2000
    7.5883    6.2430   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    5.0167    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0947    3.8564   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    3.9161   -1.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1524    2.5934    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    1.4843   -0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9357    1.2043   -1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,4R,11S,14R,15R)-5-(Acetyloxy)-14-[(2R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-4-yl 1-methyl 3-hydroxy-3-methylpentanedioic acid	Generator
Methyl aeruginosic acid b	Generator

Chemical Formula

C₃₉H₆₂O₁₀

Average Mass

690.9150 Da

Monoisotopic Mass

690.43430 Da

IUPAC Name

(2S,4R,5R,7S,10R,11S,14R,15R)-5-(acetyloxy)-14-[(2R,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-4-yl 1-methyl (3R)-3-hydroxy-3-methylpentanedioate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CC(C)(O)CC(=O)O[C@@H]1C[C@@]2(C)C(CCC3C2=CC[C@]2(C)[C@H](CC[C@@]32C)C2CC[C@@H](O[C@H]2O)C(C)(C)O)C(C)(C)C1OC(C)=O

InChI Identifier

InChI=1S/C39H62O10/c1-22(40)47-32-27(48-31(42)21-36(6,45)20-30(41)46-10)19-37(7)25-16-18-38(8)24(23-11-14-29(35(4,5)44)49-33(23)43)15-17-39(38,9)26(25)12-13-28(37)34(32,2)3/h16,23-24,26-29,32-33,43-45H,11-15,17-21H2,1-10H3/t23?,24-,26?,27-,28?,29-,32?,33-,36?,37-,38-,39+/m1/s1

InChI Key

LDAUEXYCJUSXQA-VVDQJYJHSA-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
Stropharia aeruginosa	NPAtlas	16176906

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	5.57	ALOGPS
logP	4.36	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	182.51 m³·mol⁻¹	ChemAxon
Polarizability	78.98 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA011405

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443746

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586261

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for methyl aeruginosate B (NP0006045)

MOL for NP0006045 (methyl aeruginosate B)

3D MOL for NP0006045 (methyl aeruginosate B)

3D SDF for NP0006045 (methyl aeruginosate B)

3D-SDF for NP0006045 (methyl aeruginosate B)

PDB for NP0006045 (methyl aeruginosate B)

3D PDB for NP0006045 (methyl aeruginosate B)

SMILES for NP0006045 (methyl aeruginosate B)

INCHI for NP0006045 (methyl aeruginosate B)

Structure for NP0006045 (methyl aeruginosate B)

3D Structure for NP0006045 (methyl aeruginosate B)