NP-MRD: Showing NP-Card for Aleurodiscal (NP0013039)

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Record Information

Version

2.0

Created at

2021-01-05 22:31:52 UTC

Updated at

2021-07-15 17:13:24 UTC

NP-MRD ID

NP0013039

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aleurodiscal

Provided By

NPAtlas

Description

Aleurodiscal is found in Aleurodiscus mirabilis. Aleurodiscal was first documented in 1989 (PMID: 2500412). Based on a literature review very few articles have been published on (1R,5S,6S,7S,9E,11S,13S,15R,16S,17S)-15-hydroxy-2,6,11,13-tetramethyl-16-(propan-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]Octadeca-2,9-diene-10-carbaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106553D          

 86 90  0  0  0  0            999 V2000
    0.1442    1.8914   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    0.4880   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.1140   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    0.6135   -0.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1741   -0.3979    0.2466 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5027   -0.0589    0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338   -0.1233    1.5524 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0554   -1.0517    1.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321   -0.7569    0.8618 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7057    0.6017    1.0762 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9745    0.4228    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182    1.4880    1.9719 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4094    1.4707    3.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456    1.2687    1.9579 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8136    2.2132    1.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516   -1.6216   -0.6458 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1980   -2.9084    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -1.5112   -1.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4305   -1.5836   -2.6395 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0232   -1.7046   -3.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -1.2462   -2.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -2.0101   -3.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -2.9037   -4.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -0.2389   -2.0585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8356    1.0781   -2.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041   -0.5990   -2.0973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3223    0.0194   -1.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9229    1.3189   -1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -0.9189   -0.7517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7305   -0.6752    0.7220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3547   -1.8378    1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407    0.4792    1.0966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5401    0.5063    2.5629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6281    1.6273    2.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324    0.5761    3.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    0.0197    0.2440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4207    0.8729    0.0866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4285   -0.0203   -0.6905 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6178    1.9991    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    2.4096   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438    2.3620    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    0.7093   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5994   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -0.6518    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.4438    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8881   -1.5746    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123   -0.8789   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9199    1.0623    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    0.2678    2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966    2.5500    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.3250    3.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    1.5324    2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245    2.0272    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   -1.5444   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -3.2169    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325   -3.7073   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224   -2.8458    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618   -2.2716   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -0.7240   -3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -2.4691   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -2.5077   -3.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -1.8121   -3.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    1.4441   -2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    1.8529   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    0.8755   -3.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -0.2745   -3.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -1.6953   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8490    1.3953   -2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0384    1.3646   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184    2.2152   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3836   -0.6807   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409   -1.9328   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545   -0.3817    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -2.6440    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923    1.3864    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223   -0.4375    2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416    2.1540    3.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810    2.4325    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    1.3019    3.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798    1.0854    4.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879    1.2074    2.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986   -0.4307    3.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -1.0206    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150    1.8167   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    1.1115    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -1.0156   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  2  1  0  0  0  0
 18  3  1  0  0  0  0
 38 24  1  0  0  0  0
 14  7  1  0  0  0  0
 36 27  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  1  0  0  0
  7 45  1  1  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  6  0  0  0
 11 49  1  0  0  0  0
 12 50  1  6  0  0  0
 13 51  1  0  0  0  0
 14 52  1  1  0  0  0
 15 53  1  0  0  0  0
 16 54  1  6  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  1  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 22 62  1  0  0  0  0
 25 63  1  0  0  0  0
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 25 65  1  0  0  0  0
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 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
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 30 73  1  6  0  0  0
 31 74  1  0  0  0  0
 32 75  1  6  0  0  0
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 36 83  1  1  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 38 86  1  1  0  0  0
M  END

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
    0.1442    1.8914   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    0.4880   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.1140   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    0.6135   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741   -0.3979    0.2466 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5027   -0.0589    0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338   -0.1233    1.5524 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0554   -1.0517    1.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321   -0.7569    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    0.6017    1.0762 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9745    0.4228    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182    1.4880    1.9719 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4094    1.4707    3.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456    1.2687    1.9579 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8136    2.2132    1.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516   -1.6216   -0.6458 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1980   -2.9084    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -1.5112   -1.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4305   -1.5836   -2.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -1.7046   -3.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -1.2462   -2.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -2.0101   -3.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -2.9037   -4.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -0.2389   -2.0585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8356    1.0781   -2.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041   -0.5990   -2.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223    0.0194   -1.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9229    1.3189   -1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -0.9189   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305   -0.6752    0.7220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3547   -1.8378    1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407    0.4792    1.0966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5401    0.5063    2.5629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6281    1.6273    2.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324    0.5761    3.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4285   -0.0203   -0.6905 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7174    2.4096   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438    2.3620    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    0.7093   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5994   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -0.6518    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.4438    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8881   -1.5746    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123   -0.8789   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9199    1.0623    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    0.2678    2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966    2.5500    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.3250    3.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    1.5324    2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245    2.0272    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   -1.5444   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -3.2169    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325   -3.7073   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224   -2.8458    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618   -2.2716   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -0.7240   -3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -2.4691   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -2.5077   -3.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -1.8121   -3.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    1.4441   -2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    1.8529   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    0.8755   -3.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -0.2745   -3.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -1.6953   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8490    1.3953   -2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0384    1.3646   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184    2.2152   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3836   -0.6807   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409   -1.9328   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545   -0.3817    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -2.6440    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923    1.3864    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223   -0.4375    2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416    2.1540    3.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810    2.4325    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    1.3019    3.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798    1.0854    4.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879    1.2074    2.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986   -0.4307    3.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -1.0206    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150    1.8167   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    1.1115    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -1.0156   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
 37 38  1  0
 38  2  1  0
 18  3  1  0
 38 24  1  0
 14  7  1  0
 36 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  1
  7 45  1  1
  9 46  1  0
  9 47  1  0
 10 48  1  6
 11 49  1  0
 12 50  1  6
 13 51  1  0
 14 52  1  1
 15 53  1  0
 16 54  1  6
 17 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  1
 19 59  1  0
 19 60  1  0
 20 61  1  0
 22 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  6
 31 74  1  0
 32 75  1  6
 33 76  1  1
 34 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  1
 37 84  1  0
 37 85  1  0
 38 86  1  1
M  END


  Mrv1652307042106553D          

 86 90  0  0  0  0            999 V2000
    0.1442    1.8914   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    0.4880   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.1140   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    0.6135   -0.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1741   -0.3979    0.2466 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5027   -0.0589    0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338   -0.1233    1.5524 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0554   -1.0517    1.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321   -0.7569    0.8618 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7057    0.6017    1.0762 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9745    0.4228    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182    1.4880    1.9719 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4094    1.4707    3.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456    1.2687    1.9579 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8136    2.2132    1.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516   -1.6216   -0.6458 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1980   -2.9084    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -1.5112   -1.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4305   -1.5836   -2.6395 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0232   -1.7046   -3.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9229    1.3189   -1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3547   -1.8378    1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4207    0.8729    0.0866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4285   -0.0203   -0.6905 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6178    1.9991    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    2.4096   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438    2.3620    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    0.7093   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5994   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -0.6518    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.4438    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8881   -1.5746    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123   -0.8789   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8176    0.2678    2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0659    1.5324    2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8618   -2.2716   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3836   -0.6807   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4000   -2.6440    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923    1.3864    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223   -0.4375    2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416    2.1540    3.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810    2.4325    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    1.3019    3.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1986   -0.4307    3.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -1.0206    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150    1.8167   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    1.1115    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -1.0156   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  2  1  0  0  0  0
 18  3  1  0  0  0  0
 38 24  1  0  0  0  0
 14  7  1  0  0  0  0
 36 27  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  1  0  0  0
  7 45  1  1  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  6  0  0  0
 11 49  1  0  0  0  0
 12 50  1  6  0  0  0
 13 51  1  0  0  0  0
 14 52  1  1  0  0  0
 15 53  1  0  0  0  0
 16 54  1  6  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  1  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 22 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  6  0  0  0
 31 74  1  0  0  0  0
 32 75  1  6  0  0  0
 33 76  1  1  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 36 83  1  1  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 38 86  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0013039

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O7/c1-15(2)26-22-10-21-16(3)20-9-25(38-29-28(36)27(35)24(34)13-37-29)17(4)19(20)8-7-18(12-32)31(21,6)14-30(22,5)11-23(26)33/h7,12,15,17,19,21-29,33-36H,8-11,13-14H2,1-6H3/b18-7-,20-16-/t17-,19-,21+,22-,23+,24-,25-,26-,27-,28+,29+,30+,31+/m0/s1

> <INCHI_KEY>
CDZNHIZHUOUKPS-WUFMIMRESA-N

> <FORMULA>
C31H48O7

> <MOLECULAR_WEIGHT>
532.718

> <EXACT_MASS>
532.340003886

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.03482795813259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2Z,5S,6S,7S,9E,11S,13S,15R,16S,17S)-15-hydroxy-2,6,11,13-tetramethyl-16-(propan-2-yl)-5-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0^{3,7}.0^{13,17}]octadeca-2,9-diene-10-carbaldehyde

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.565748498333334

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.403221975401312

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246263295292543

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6913885940676278

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
145.25220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2Z,5S,6S,7S,9E,11S,13S,15R,16S,17S)-15-hydroxy-16-isopropyl-2,6,11,13-tetramethyl-5-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0^{3,7}.0^{13,17}]octadeca-2,9-diene-10-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
    0.1442    1.8914   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    0.4880   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.1140   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    0.6135   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741   -0.3979    0.2466 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5027   -0.0589    0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338   -0.1233    1.5524 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0554   -1.0517    1.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321   -0.7569    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    0.6017    1.0762 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9745    0.4228    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182    1.4880    1.9719 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4094    1.4707    3.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456    1.2687    1.9579 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8136    2.2132    1.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516   -1.6216   -0.6458 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1980   -2.9084    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -1.5112   -1.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4305   -1.5836   -2.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -1.7046   -3.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -1.2462   -2.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -2.0101   -3.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -2.9037   -4.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -0.2389   -2.0585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8356    1.0781   -2.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041   -0.5990   -2.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223    0.0194   -1.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9229    1.3189   -1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -0.9189   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305   -0.6752    0.7220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3547   -1.8378    1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407    0.4792    1.0966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5401    0.5063    2.5629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6281    1.6273    2.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324    0.5761    3.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    0.0197    0.2440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4207    0.8729    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.0203   -0.6905 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6178    1.9991    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    2.4096   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438    2.3620    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    0.7093   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5994   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2405   -0.4438    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8881   -1.5746    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8176    0.2678    2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966    2.5500    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.3250    3.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    1.5324    2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245    2.0272    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   -1.5444   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -3.2169    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325   -3.7073   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224   -2.8458    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618   -2.2716   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -0.7240   -3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -2.4691   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -2.5077   -3.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -1.8121   -3.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    1.4441   -2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    1.8529   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    0.8755   -3.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -0.2745   -3.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -1.6953   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8490    1.3953   -2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0384    1.3646   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184    2.2152   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3836   -0.6807   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409   -1.9328   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545   -0.3817    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -2.6440    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923    1.3864    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223   -0.4375    2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416    2.1540    3.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810    2.4325    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    1.3019    3.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798    1.0854    4.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879    1.2074    2.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986   -0.4307    3.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -1.0206    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150    1.8167   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    1.1115    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -1.0156   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  1  6
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 32 33  1  0
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 33 35  1  0
 32 36  1  0
 36 37  1  0
 37 38  1  0
 38  2  1  0
 18  3  1  0
 38 24  1  0
 14  7  1  0
 36 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
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  5 44  1  1
  7 45  1  1
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 38 86  1  1
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       0.144   1.891  -0.139  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.072   0.488  -0.546  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.100  -0.114  -0.710  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.320   0.614  -0.487  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.174  -0.398   0.247  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.503  -0.059   0.270  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.034  -0.123   1.552  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.055  -1.052   1.666  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.132  -0.757   0.862  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.706   0.602   1.076  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.975   0.423   1.676  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.918   1.488   1.972  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.409   1.471   3.297  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.446   1.269   1.958  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.814   2.213   1.115  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.952  -1.622  -0.646  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.198  -2.908   0.099  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.525  -1.511  -1.133  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.431  -1.584  -2.640  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.023  -1.705  -3.058  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.211  -1.246  -2.872  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.073  -2.010  -3.806  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.650  -2.904  -4.577  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.961  -0.239  -2.059  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.836   1.078  -2.854  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.404  -0.599  -2.097  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.322   0.019  -1.107  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.923   1.319  -1.496  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.488  -0.919  -0.752  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.731  -0.675   0.722  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.355  -1.838   1.395  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.741   0.479   1.097  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.540   0.506   2.563  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.628   1.627   2.961  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.832   0.576   3.345  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.624   0.020   0.244  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.421   0.873   0.087  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.429  -0.020  -0.691  0.00  0.00           C+0
HETATM   39  H   UNK     0       0.618   1.999   0.858  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.717   2.410  -0.943  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.844   2.362   0.021  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.831   0.709  -1.500  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.329   1.599  -0.076  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.792  -0.652   1.234  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.240  -0.444   2.288  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.888  -1.575   1.019  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.812  -0.879  -0.206  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.920   1.062   0.089  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.818   0.268   2.660  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.097   2.550   1.630  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.078   2.325   3.717  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.066   1.532   2.990  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.125   2.027   0.207  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.637  -1.544  -1.510  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.316  -3.217   0.705  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.333  -3.707  -0.667  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.122  -2.846   0.675  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.862  -2.272  -0.722  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.948  -0.724  -3.117  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.040  -2.469  -2.923  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.020  -2.508  -3.848  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.113  -1.812  -3.851  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.811   1.444  -2.876  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.499   1.853  -2.484  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.139   0.876  -3.918  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.808  -0.275  -3.105  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.568  -1.695  -2.033  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.849   1.395  -2.621  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.038   1.365  -1.315  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.518   2.215  -1.034  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.384  -0.681  -1.360  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.141  -1.933  -0.968  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.755  -0.382   0.955  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.400  -2.644   0.821  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.192   1.386   0.702  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.022  -0.438   2.917  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.142   2.154   3.837  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.581   2.433   2.194  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.624   1.302   3.309  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.580   1.085   4.318  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.588   1.207   2.863  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.199  -0.431   3.633  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.312  -1.021   0.445  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.615   1.817  -0.452  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.028   1.111   1.074  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.478  -1.016  -0.166  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   38                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   42   43                                             
CONECT    5    4    6   16   44                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   14   45                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   46   47                                             
CONECT   10    9   11   12   48                                             
CONECT   11   10   49                                                       
CONECT   12   10   13   14   50                                             
CONECT   13   12   51                                                       
CONECT   14   12   15    7   52                                             
CONECT   15   14   53                                                       
CONECT   16    5   17   18   54                                             
CONECT   17   16   55   56   57                                             
CONECT   18   16   19    3   58                                             
CONECT   19   18   20   59   60                                             
CONECT   20   19   21   61                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23   62                                                  
CONECT   23   22                                                            
CONECT   24   21   25   26   38                                             
CONECT   25   24   63   64   65                                             
CONECT   26   24   27   66   67                                             
CONECT   27   26   28   29   36                                             
CONECT   28   27   68   69   70                                             
CONECT   29   27   30   71   72                                             
CONECT   30   29   31   32   73                                             
CONECT   31   30   74                                                       
CONECT   32   30   33   36   75                                             
CONECT   33   32   34   35   76                                             
CONECT   34   33   77   78   79                                             
CONECT   35   33   80   81   82                                             
CONECT   36   32   37   27   83                                             
CONECT   37   36   38   84   85                                             
CONECT   38   37    2   24   86                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  180    0
END

RDKit          3D

86 90  0  0  0  0  0  0  0  0999 V2000
    0.1442    1.8914   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    0.4880   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.1140   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    0.6135   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741   -0.3979    0.2466 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5027   -0.0589    0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338   -0.1233    1.5524 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0554   -1.0517    1.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321   -0.7569    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    0.6017    1.0762 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9745    0.4228    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182    1.4880    1.9719 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4094    1.4707    3.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456    1.2687    1.9579 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8136    2.2132    1.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516   -1.6216   -0.6458 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1980   -2.9084    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -1.5112   -1.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4305   -1.5836   -2.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -1.7046   -3.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -1.2462   -2.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -2.0101   -3.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -2.9037   -4.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8356    1.0781   -2.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4207    0.8729    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.0203   -0.6905 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3325   -3.7073   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224   -2.8458    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9484   -0.7240   -3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -2.4691   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -2.5077   -3.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -1.8121   -3.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    1.4441   -2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    1.8529   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    0.8755   -3.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -0.2745   -3.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -1.6953   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8490    1.3953   -2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0384    1.3646   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184    2.2152   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3836   -0.6807   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409   -1.9328   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545   -0.3817    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -2.6440    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4779   -1.0156   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  9 10  1  0
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  5 16  1  0
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  1 39  1  0
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  4 42  1  0
  4 43  1  0
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  7 45  1  1
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 34 78  1  0
 34 79  1  0
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 35 82  1  0
 36 83  1  1
 37 84  1  0
 37 85  1  0
 38 86  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₄₈O₇

Average Mass

532.7180 Da

Monoisotopic Mass

532.34000 Da

IUPAC Name

(1R,2Z,5S,6S,7S,9E,11S,13S,15R,16S,17S)-15-hydroxy-2,6,11,13-tetramethyl-16-(propan-2-yl)-5-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0^{3,7}.0^{13,17}]octadeca-2,9-diene-10-carbaldehyde

Traditional Name

(1R,2Z,5S,6S,7S,9E,11S,13S,15R,16S,17S)-15-hydroxy-16-isopropyl-2,6,11,13-tetramethyl-5-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0^{3,7}.0^{13,17}]octadeca-2,9-diene-10-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1[C@H](O)C[C@]2(C)C[C@@]3(C)[C@H](C[C@@H]12)\C(C)=C1\C[C@H](OC2OCC(O)C(O)C2O)[C@@H](C)[C@@H]1C\C=C3\C=O

InChI Identifier

InChI=1S/C31H48O7/c1-15(2)26-22-10-21-16(3)20-9-25(38-29-28(36)27(35)24(34)13-37-29)17(4)19(20)8-7-18(12-32)31(21,6)14-30(22,5)11-23(26)33/h7,12,15,17,19,21-29,33-36H,8-11,13-14H2,1-6H3/b18-7-,20-16-/t17-,19-,21+,22-,23+,24?,25-,26-,27?,28?,29?,30+,31+/m0/s1

InChI Key

CDZNHIZHUOUKPS-WUFMIMRESA-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
Aleurodiscus mirabilis	NPAtlas	2500412

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	2.55	ALOGPS
logP	2.57	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-0.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	145.25 m³·mol⁻¹	ChemAxon
Polarizability	61.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009260

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445161

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585666

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lauer U, Anke T, Sheldrick WS, Scherer A, Steglich W: Antibiotics from basidiomycetes. XXXI. Aleurodiscal: an antifungal sesterterpenoid from Aleurodiscus mirabilis (Berk. & Curt.) Hohn. J Antibiot (Tokyo). 1989 Jun;42(6):875-82. doi: 10.7164/antibiotics.42.875. [PubMed:2500412 ]

Showing NP-Card for Aleurodiscal (NP0013039)

MOL for NP0013039 (Aleurodiscal)

3D MOL for NP0013039 (Aleurodiscal)

3D SDF for NP0013039 (Aleurodiscal)

3D-SDF for NP0013039 (Aleurodiscal)

PDB for NP0013039 (Aleurodiscal)

3D PDB for NP0013039 (Aleurodiscal)

SMILES for NP0013039 (Aleurodiscal)

INCHI for NP0013039 (Aleurodiscal)

Structure for NP0013039 (Aleurodiscal)

3D Structure for NP0013039 (Aleurodiscal)