NP-MRD: Showing NP-Card for Mitissimol A oleate (NP0006578)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 03:33:16 UTC

Updated at

2021-07-15 16:55:12 UTC

NP-MRD ID

NP0006578

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mitissimol A oleate

Provided By

NPAtlas

Description

Mitissimol A oleate is found in Lactarius mitissimus. Mitissimol A oleate was first documented in 2006 (PMID: 16989534).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119063D          

 90 90  0  0  0  0            999 V2000
   12.7327    2.1685   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0776    1.6359    0.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9854    0.7051   -0.2941 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2384    0.1020    0.8813 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1480   -0.8387    0.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3701   -1.4495    1.4769 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2976   -2.3954    1.0331 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2622   -1.7615    0.1265 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5521   -0.6360    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -0.6004    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -1.6816    0.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3276   -1.1884   -0.5101 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5022   -0.0681    0.0534 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5035    0.4698   -0.9188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4942   -0.5147   -1.4269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3437   -1.1448   -0.3848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1737   -0.2257    0.4424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1391    0.5980   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941    1.2816   -1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    0.6254   -0.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514    1.4053   -0.8617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8064    2.5159    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200    2.6003    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0900    3.7942    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7287    1.4859    0.9028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4293    0.8241    2.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1572   -0.6484    2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3105   -1.3007    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9839   -2.7778    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7014   -0.9145   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5095   -1.8994   -0.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6655    0.0081   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6316    0.6584   -2.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2869    0.4843   -1.6000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9171   -0.9634   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416    0.4486   -3.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.4421   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    3.0531   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6808    1.3859   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8411    1.0709    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7243    2.5104    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3830   -0.0411   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2592    1.3333   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7721    0.9019    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9549   -0.4280    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812   -0.2012   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6543   -1.5899   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0785   -2.0391    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9818   -0.6293    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157   -3.2243    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8227   -2.8152    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722   -1.3101   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395   -2.5099   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101    0.2513    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199    0.3005    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877   -2.6395    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -1.8806    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -2.0364   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -0.8779   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.3072    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.7849    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577    1.2742   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    0.9746   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -1.3521   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -0.0291   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -1.8488   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -1.8050    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    0.4890    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -0.7651    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015    1.8856   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1792    3.4555    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1765    3.4726    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782    4.4243    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9923    4.3347    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0740    0.6872    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5722    1.8897    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1013    1.3128    2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5376    0.8989    2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8546   -1.0512    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2875   -3.4367    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9304   -2.9152    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5574   -3.0966    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6215    0.2937   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    1.3776   -2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6738   -1.6893   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641   -1.3001   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371   -1.0112   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821    1.4211   -3.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902    0.1680   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1402   -0.3662   -3.6085 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  0  0  0  0
  5  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  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  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 34 21  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 17 68  1  0  0  0  0
 17 69  1  0  0  0  0
 21 70  1  6  0  0  0
 22 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 27 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
M  END

     RDKit          3D

 90 90  0  0  0  0  0  0  0  0999 V2000
   12.7327    2.1685   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0776    1.6359    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9854    0.7051   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2384    0.1020    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1480   -0.8387    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701   -1.4495    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2976   -2.3954    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622   -1.7615    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   -0.6360    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -0.6004    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -1.6816    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -1.1884   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -0.0681    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035    0.4698   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -0.5147   -1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -1.1448   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -0.2257    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    0.5980   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941    1.2816   -1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    0.6254   -0.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514    1.4053   -0.8617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8064    2.5159    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200    2.6003    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0900    3.7942    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7287    1.4859    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4293    0.8241    2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572   -0.6484    2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3105   -1.3007    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9839   -2.7778    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7014   -0.9145   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5095   -1.8994   -0.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6655    0.0081   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6316    0.6584   -2.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2869    0.4843   -1.6000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9171   -0.9634   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416    0.4486   -3.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.4421   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    3.0531   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6808    1.3859   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8411    1.0709    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7243    2.5104    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3830   -0.0411   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2592    1.3333   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7721    0.9019    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9549   -0.4280    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812   -0.2012   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6543   -1.5899   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0785   -2.0391    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9818   -0.6293    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157   -3.2243    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8227   -2.8152    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722   -1.3101   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395   -2.5099   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101    0.2513    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199    0.3005    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877   -2.6395    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -1.8806    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -2.0364   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -0.8779   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.3072    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.7849    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577    1.2742   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    0.9746   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -1.3521   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -0.0291   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -1.8488   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -1.8050    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    0.4890    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -0.7651    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015    1.8856   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1792    3.4555    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1765    3.4726    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782    4.4243    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9923    4.3347    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0740    0.6872    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5722    1.8897    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1013    1.3128    2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5376    0.8989    2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8546   -1.0512    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2875   -3.4367    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9304   -2.9152    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5574   -3.0966    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6215    0.2937   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    1.3776   -2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6738   -1.6893   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641   -1.3001   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371   -1.0112   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821    1.4211   -3.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902    0.1680   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1402   -0.3662   -3.6085 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  0
  5  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  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 34 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 21 70  1  6
 22 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 29 80  1  0
 29 81  1  0
 29 82  1  0
 32 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
M  END


  Mrv1652307012119063D          

 90 90  0  0  0  0            999 V2000
   12.7327    2.1685   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0776    1.6359    0.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9854    0.7051   -0.2941 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2384    0.1020    0.8813 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1480   -0.8387    0.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3701   -1.4495    1.4769 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2976   -2.3954    1.0331 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2622   -1.7615    0.1265 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5521   -0.6360    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -0.6004    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -1.6816    0.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3276   -1.1884   -0.5101 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5022   -0.0681    0.0534 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5035    0.4698   -0.9188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4942   -0.5147   -1.4269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3437   -1.1448   -0.3848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1737   -0.2257    0.4424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1391    0.5980   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941    1.2816   -1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    0.6254   -0.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514    1.4053   -0.8617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8064    2.5159    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200    2.6003    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0900    3.7942    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7287    1.4859    0.9028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4293    0.8241    2.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1572   -0.6484    2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3105   -1.3007    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9839   -2.7778    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7014   -0.9145   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5095   -1.8994   -0.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6655    0.0081   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6316    0.6584   -2.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2869    0.4843   -1.6000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9171   -0.9634   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416    0.4486   -3.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.4421   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    3.0531   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6808    1.3859   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8411    1.0709    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7243    2.5104    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3830   -0.0411   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2592    1.3333   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7721    0.9019    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9549   -0.4280    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812   -0.2012   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6543   -1.5899   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0785   -2.0391    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9818   -0.6293    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157   -3.2243    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8227   -2.8152    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722   -1.3101   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395   -2.5099   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101    0.2513    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199    0.3005    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877   -2.6395    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -1.8806    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -2.0364   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -0.8779   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.3072    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.7849    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577    1.2742   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    0.9746   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -1.3521   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -0.0291   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -1.8488   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -1.8050    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    0.4890    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -0.7651    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015    1.8856   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1792    3.4555    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1765    3.4726    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782    4.4243    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9923    4.3347    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0740    0.6872    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5722    1.8897    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1013    1.3128    2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5376    0.8989    2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8546   -1.0512    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2875   -3.4367    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9304   -2.9152    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5574   -3.0966    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6215    0.2937   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    1.3776   -2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6738   -1.6893   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641   -1.3001   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371   -1.0112   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821    1.4211   -3.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902    0.1680   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1402   -0.3662   -3.6085 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  0  0  0  0
  5  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  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  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 34 21  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 17 68  1  0  0  0  0
 17 69  1  0  0  0  0
 21 70  1  6  0  0  0
 22 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 27 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006578

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@]1([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])\C([H])=C(/C(=O)/C([H])=C([H])\C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32(35)36-31-27-28(2)22-21-23-29(3)30(34)25-26-33(31,4)5/h13-14,23,25-27,31H,6-12,15-22,24H2,1-5H3/b14-13-,26-25-,28-27-,29-23-/t31-/m1/s1

> <INCHI_KEY>
VWMWIYJXXDPELX-PKLPUOBHSA-N

> <FORMULA>
C33H54O3

> <MOLECULAR_WEIGHT>
498.792

> <EXACT_MASS>
498.407295599

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
63.28453595931874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
9.19

> <JCHEM_LOGP>
10.944106858333335

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.646532025935563

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
157.48990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 90  0  0  0  0  0  0  0  0999 V2000
   12.7327    2.1685   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0776    1.6359    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9854    0.7051   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2384    0.1020    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1480   -0.8387    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701   -1.4495    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2976   -2.3954    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622   -1.7615    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   -0.6360    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -0.6004    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -1.6816    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -1.1884   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -0.0681    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035    0.4698   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -0.5147   -1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -1.1448   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -0.2257    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    0.5980   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941    1.2816   -1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    0.6254   -0.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514    1.4053   -0.8617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8064    2.5159    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200    2.6003    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0900    3.7942    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7287    1.4859    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4293    0.8241    2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572   -0.6484    2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3105   -1.3007    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9839   -2.7778    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7014   -0.9145   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5095   -1.8994   -0.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6655    0.0081   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6316    0.6584   -2.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2869    0.4843   -1.6000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9171   -0.9634   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416    0.4486   -3.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.4421   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    3.0531   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6808    1.3859   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8411    1.0709    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7243    2.5104    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3830   -0.0411   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2592    1.3333   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7721    0.9019    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9549   -0.4280    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812   -0.2012   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6543   -1.5899   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0785   -2.0391    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9818   -0.6293    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157   -3.2243    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8227   -2.8152    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722   -1.3101   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395   -2.5099   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101    0.2513    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199    0.3005    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877   -2.6395    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -1.8806    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -2.0364   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -0.8779   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.3072    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.7849    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577    1.2742   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    0.9746   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -1.3521   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -0.0291   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -1.8488   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -1.8050    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    0.4890    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -0.7651    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015    1.8856   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1792    3.4555    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1765    3.4726    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782    4.4243    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9923    4.3347    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0740    0.6872    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5722    1.8897    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1013    1.3128    2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5376    0.8989    2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8546   -1.0512    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2875   -3.4367    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9304   -2.9152    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5574   -3.0966    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6215    0.2937   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    1.3776   -2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6738   -1.6893   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641   -1.3001   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371   -1.0112   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821    1.4211   -3.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902    0.1680   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1402   -0.3662   -3.6085 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  0
  5  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  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 34 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 21 70  1  6
 22 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 29 80  1  0
 29 81  1  0
 29 82  1  0
 32 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  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      12.733   2.168  -1.133  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.078   1.636   0.141  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.985   0.705  -0.294  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.238   0.102   0.881  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.148  -0.839   0.358  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.370  -1.450   1.477  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.298  -2.395   1.033  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.262  -1.762   0.127  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.552  -0.636   0.744  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.259  -0.600   0.922  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.348  -1.682   0.528  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.328  -1.188  -0.510  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.502  -0.068   0.053  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.503   0.470  -0.919  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.494  -0.515  -1.427  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.344  -1.145  -0.385  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.174  -0.226   0.442  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.139   0.598  -0.369  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.694   1.282  -1.326  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.476   0.625  -0.103  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.451   1.405  -0.862  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.806   2.516   0.007  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.820   2.600   0.853  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.090   3.794   1.706  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.729   1.486   0.903  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.429   0.824   2.007  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.157  -0.648   2.034  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.310  -1.301   0.895  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.984  -2.778   1.137  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.701  -0.915  -0.398  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.509  -1.899  -0.869  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.665   0.008  -1.461  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.632   0.658  -2.032  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.287   0.484  -1.600  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.917  -0.963  -1.224  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.642   0.449  -3.063  0.00  0.00           C+0
HETATM   37  H   UNK     0      13.795   2.442  -0.918  0.00  0.00           H+0
HETATM   38  H   UNK     0      12.131   3.053  -1.445  0.00  0.00           H+0
HETATM   39  H   UNK     0      12.681   1.386  -1.893  0.00  0.00           H+0
HETATM   40  H   UNK     0      12.841   1.071   0.732  0.00  0.00           H+0
HETATM   41  H   UNK     0      11.724   2.510   0.713  0.00  0.00           H+0
HETATM   42  H   UNK     0      11.383  -0.041  -0.977  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.259   1.333  -0.880  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.772   0.902   1.486  0.00  0.00           H+0
HETATM   45  H   UNK     0      10.955  -0.428   1.524  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.481  -0.201  -0.274  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.654  -1.590  -0.277  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.079  -2.039   2.099  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.982  -0.629   2.127  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.816  -3.224   0.480  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.823  -2.815   1.934  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.872  -1.310  -0.718  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.640  -2.510  -0.370  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.110   0.251   1.089  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.820   0.301   1.400  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.788  -2.640   0.281  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.708  -1.881   1.446  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.695  -2.036  -0.848  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.911  -0.878  -1.399  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.046  -0.307   1.013  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.216   0.785   0.257  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.058   1.274  -0.393  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.051   0.975  -1.739  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.105  -1.352  -1.902  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.060  -0.029  -2.253  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.049  -1.849  -0.921  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.735  -1.805   0.263  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.471   0.489   0.965  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.745  -0.765   1.206  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.702   1.886  -1.605  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.179   3.455   0.008  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.176   3.473   2.788  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.178   4.424   1.675  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.992   4.335   1.392  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.074   0.687   0.662  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.572   1.890   0.347  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.101   1.313   2.937  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.538   0.899   2.036  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.855  -1.051   2.990  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.287  -3.437   0.348  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.930  -2.915   1.354  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.557  -3.097   2.055  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.621   0.294  -1.944  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.818   1.378  -2.851  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.674  -1.689  -1.526  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.964  -1.300  -1.688  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.637  -1.011  -0.131  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.782   1.421  -3.533  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.590   0.168  -2.935  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.140  -0.366  -3.608  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   40   41                                             
CONECT    3    2    4   42   43                                             
CONECT    4    3    5   44   45                                             
CONECT    5    4    6   46   47                                             
CONECT    6    5    7   48   49                                             
CONECT    7    6    8   50   51                                             
CONECT    8    7    9   52   53                                             
CONECT    9    8   10   54                                                  
CONECT   10    9   11   55                                                  
CONECT   11   10   12   56   57                                             
CONECT   12   11   13   58   59                                             
CONECT   13   12   14   60   61                                             
CONECT   14   13   15   62   63                                             
CONECT   15   14   16   64   65                                             
CONECT   16   15   17   66   67                                             
CONECT   17   16   18   68   69                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   34   70                                             
CONECT   22   21   23   71                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   72   73   74                                             
CONECT   25   23   26   75   76                                             
CONECT   26   25   27   77   78                                             
CONECT   27   26   28   79                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   80   81   82                                             
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   83                                                  
CONECT   33   32   34   84                                                  
CONECT   34   33   35   36   21                                             
CONECT   35   34   85   86   87                                             
CONECT   36   34   88   89   90                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  180    0
END

RDKit          3D

90 90  0  0  0  0  0  0  0  0999 V2000
   12.7327    2.1685   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0776    1.6359    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9854    0.7051   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2384    0.1020    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1480   -0.8387    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701   -1.4495    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2976   -2.3954    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622   -1.7615    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   -0.6360    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -0.6004    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -1.6816    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -1.1884   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -0.0681    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035    0.4698   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -0.5147   -1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -1.1448   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -0.2257    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    0.5980   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941    1.2816   -1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    0.6254   -0.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514    1.4053   -0.8617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8064    2.5159    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200    2.6003    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0900    3.7942    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7287    1.4859    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4293    0.8241    2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572   -0.6484    2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3105   -1.3007    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9839   -2.7778    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7014   -0.9145   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5095   -1.8994   -0.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6655    0.0081   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6316    0.6584   -2.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2869    0.4843   -1.6000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9171   -0.9634   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416    0.4486   -3.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.4421   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    3.0531   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6808    1.3859   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8411    1.0709    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7243    2.5104    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3830   -0.0411   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2592    1.3333   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7721    0.9019    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9549   -0.4280    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812   -0.2012   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6543   -1.5899   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0785   -2.0391    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9818   -0.6293    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157   -3.2243    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8227   -2.8152    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722   -1.3101   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395   -2.5099   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101    0.2513    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199    0.3005    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877   -2.6395    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -1.8806    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -2.0364   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -0.8779   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.3072    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.7849    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577    1.2742   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    0.9746   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -1.3521   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -0.0291   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -1.8488   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -1.8050    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    0.4890    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -0.7651    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015    1.8856   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1792    3.4555    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1765    3.4726    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782    4.4243    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9923    4.3347    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0740    0.6872    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5722    1.8897    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1013    1.3128    2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5376    0.8989    2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8546   -1.0512    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2875   -3.4367    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9304   -2.9152    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5574   -3.0966    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6215    0.2937   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181    1.3776   -2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6738   -1.6893   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641   -1.3001   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371   -1.0112   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821    1.4211   -3.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902    0.1680   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1402   -0.3662   -3.6085 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  0
  5  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  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 34 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 21 70  1  6
 22 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 29 80  1  0
 29 81  1  0
 29 82  1  0
 32 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₅₄O₃

Average Mass

498.7920 Da

Monoisotopic Mass

498.40730 Da

IUPAC Name

(1R,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl (9Z)-octadec-9-enoate

Traditional Name

(1R,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl (9Z)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H]1\C=C(C)/CC\C=C(C)/C(=O)/C=C\C1(C)C

InChI Identifier

InChI=1S/C33H54O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32(35)36-31-27-28(2)22-21-23-29(3)30(34)25-26-33(31,4)5/h13-14,23,25-27,31H,6-12,15-22,24H2,1-5H3/b14-13-,26-25-,28-27-,29-23-/t31-/m1/s1

InChI Key

VWMWIYJXXDPELX-PKLPUOBHSA-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
Lactarius mitissimus	NPAtlas	16989534

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	9.19	ALOGPS
logP	10.94	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	157.49 m³·mol⁻¹	ChemAxon
Polarizability	63.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Luo DQ, Gao Y, Gao JM, Wang F, Yang XL, Liu JK: Humulane-type sesquiterpenoids from the mushroom Lactarius mitissimus. J Nat Prod. 2006 Sep;69(9):1354-7. doi: 10.1021/np060153l. [PubMed:16989534 ]

Showing NP-Card for Mitissimol A oleate (NP0006578)

MOL for NP0006578 (Mitissimol A oleate)

3D MOL for NP0006578 (Mitissimol A oleate)

3D SDF for NP0006578 (Mitissimol A oleate)

3D-SDF for NP0006578 (Mitissimol A oleate)

PDB for NP0006578 (Mitissimol A oleate)

3D PDB for NP0006578 (Mitissimol A oleate)

SMILES for NP0006578 (Mitissimol A oleate)

INCHI for NP0006578 (Mitissimol A oleate)

Structure for NP0006578 (Mitissimol A oleate)

3D Structure for NP0006578 (Mitissimol A oleate)