NP-MRD: Showing NP-Card for Inonotusol C (NP0012350)

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Record Information

Version

2.0

Created at

2021-01-05 21:45:47 UTC

Updated at

2021-07-15 17:11:32 UTC

NP-MRD ID

NP0012350

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Inonotusol C

Provided By

NPAtlas

Description

Inonotusol C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Inonotusol C is found in Inonotus obliquus. Based on a literature review very few articles have been published on Inonotusol C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307012121593D          

 83 87  0  0  0  0            999 V2000
    7.8429    0.9875    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5160    0.5652    1.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5603    0.9690    2.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273   -0.7969    1.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375    1.2353    0.4636 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4254    0.8520   -1.0013 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9277    0.6082   -1.3063 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5675   -0.0771   -0.0312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2837   -0.6928    0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0907   -1.3441    1.4920 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5825   -1.6159    1.5857 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0777   -1.2345    0.2262 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3707   -2.3905   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365   -0.8876    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991   -1.5661    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -1.2433    0.8396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9394   -0.7559   -0.5976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1963    0.5168   -0.7525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4171    1.4766    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    0.1968   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    0.8284   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    0.4757   -1.4012 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9986   -0.0242   -0.0572 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6359    1.0071    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6188    1.2464   -1.9929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2795    0.6070   -3.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749    1.5433   -1.8587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9516    0.3587   -1.6555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1327    0.8121   -1.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3618   -0.7969   -0.9623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1670   -1.0330    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6457   -2.0606   -1.7943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9662   -2.1375   -2.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    0.9304    0.9956 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3497    2.1458    0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014    0.6982    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090    2.1000    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.6330   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374    0.2503    3.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813    2.0132    2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130    0.8047    3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7310   -1.3034    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333    2.3479    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9946   -0.0884   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183    1.6528   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    1.6283   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -0.0101   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -0.8960    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512   -1.6046   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -2.2819    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095   -0.6829    2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -1.0777    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728   -2.7067    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -3.1697   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -2.1099   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -2.9458   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -2.3694    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456   -0.4765    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -2.1434    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -1.5183   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829    1.5173    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    1.2464    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407    2.4987    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    1.6242   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    1.4626   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -0.1602   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    2.0487    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    0.8484    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.8881    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    2.2529   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202    1.2703   -3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048    2.2816   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676    2.1267   -2.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3198    0.0660   -2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819    1.2313   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2251   -0.7673    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -2.1289    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345   -0.4133    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -2.9699   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211   -2.0210   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0775   -1.7906   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628    0.5210    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202    2.9181    1.1528 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
  2  4  1  1  0  0  0
  2  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
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  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  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34  5  1  0  0  0  0
 23  9  1  0  0  0  0
 23 12  1  0  0  0  0
 20 14  1  0  0  0  0
 30 17  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  6  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  1  0  0  0
  9 49  1  6  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  6  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  6  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  6  0  0  0
 29 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  1  0  0  0
 35 83  1  0  0  0  0
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    7.8429    0.9875    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5160    0.5652    1.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5603    0.9690    2.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273   -0.7969    1.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375    1.2353    0.4636 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4254    0.8520   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    0.6082   -1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -0.0771   -0.0312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2837   -0.6928    0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0907   -1.3441    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -1.6159    1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -1.2345    0.2262 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3707   -2.3905   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365   -0.8876    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991   -1.5661    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -1.2433    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9394   -0.7559   -0.5976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1963    0.5168   -0.7525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4171    1.4766    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    0.1968   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    0.8284   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    0.4757   -1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986   -0.0242   -0.0572 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6359    1.0071    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6188    1.2464   -1.9929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2795    0.6070   -3.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749    1.5433   -1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9516    0.3587   -1.6555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1327    0.8121   -1.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3618   -0.7969   -0.9623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1670   -1.0330    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6457   -2.0606   -1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9662   -2.1375   -2.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    0.9304    0.9956 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3497    2.1458    0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014    0.6982    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090    2.1000    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.6330   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374    0.2503    3.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813    2.0132    2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130    0.8047    3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7310   -1.3034    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333    2.3479    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9946   -0.0884   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183    1.6528   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    1.6283   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -0.0101   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -0.8960    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512   -1.6046   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -2.2819    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095   -0.6829    2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -1.0777    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728   -2.7067    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -3.1697   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -2.1099   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -2.9458   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -2.3694    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456   -0.4765    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -2.1434    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -1.5183   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829    1.5173    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    1.2464    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407    2.4987    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    1.6242   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    1.4626   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -0.1602   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    2.0487    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    0.8484    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.8881    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    2.2529   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202    1.2703   -3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048    2.2816   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676    2.1267   -2.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3198    0.0660   -2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819    1.2313   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2251   -0.7673    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -2.1289    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345   -0.4133    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -2.9699   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211   -2.0210   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0775   -1.7906   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628    0.5210    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202    2.9181    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  2  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
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 18 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
  8 34  1  0
 34 35  1  0
 34  5  1  0
 23  9  1  0
 23 12  1  0
 20 14  1  0
 30 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  6
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  1
  9 49  1  6
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  6
 19 61  1  0
 19 62  1  0
 19 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  6
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  6
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  1
 35 83  1  0
M  END

  Mrv1652307012121593D          

 83 87  0  0  0  0            999 V2000
    7.8429    0.9875    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5160    0.5652    1.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5603    0.9690    2.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273   -0.7969    1.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375    1.2353    0.4636 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4254    0.8520   -1.0013 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9277    0.6082   -1.3063 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5675   -0.0771   -0.0312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2837   -0.6928    0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0907   -1.3441    1.4920 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5825   -1.6159    1.5857 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0777   -1.2345    0.2262 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3707   -2.3905   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365   -0.8876    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991   -1.5661    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -1.2433    0.8396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9394   -0.7559   -0.5976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1963    0.5168   -0.7525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4171    1.4766    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    0.1968   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    0.8284   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    0.4757   -1.4012 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9986   -0.0242   -0.0572 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6359    1.0071    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6188    1.2464   -1.9929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2795    0.6070   -3.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749    1.5433   -1.8587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9516    0.3587   -1.6555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1327    0.8121   -1.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3618   -0.7969   -0.9623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1670   -1.0330    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6457   -2.0606   -1.7943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9662   -2.1375   -2.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    0.9304    0.9956 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3497    2.1458    0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014    0.6982    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090    2.1000    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.6330   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374    0.2503    3.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813    2.0132    2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130    0.8047    3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7310   -1.3034    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333    2.3479    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9946   -0.0884   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183    1.6528   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    1.6283   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -0.0101   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -0.8960    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512   -1.6046   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -2.2819    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095   -0.6829    2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -1.0777    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728   -2.7067    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -3.1697   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -2.1099   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -2.9458   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -2.3694    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456   -0.4765    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -2.1434    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -1.5183   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829    1.5173    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    1.2464    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407    2.4987    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    1.6242   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    1.4626   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -0.1602   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    2.0487    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    0.8484    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.8881    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    2.2529   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202    1.2703   -3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048    2.2816   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676    2.1267   -2.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3198    0.0660   -2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819    1.2313   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2251   -0.7673    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -2.1289    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345   -0.4133    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -2.9699   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211   -2.0210   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0775   -1.7906   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628    0.5210    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202    2.9181    1.1528 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
  2  4  1  1  0  0  0
  2  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
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  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  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34  5  1  0  0  0  0
 23  9  1  0  0  0  0
 23 12  1  0  0  0  0
 20 14  1  0  0  0  0
 30 17  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  6  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  1  0  0  0
  9 49  1  6  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  6  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  6  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  6  0  0  0
 29 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  1  0  0  0
 35 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012350

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]2(C3=C([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C3=C([H])C([H])([H])[C@@]12[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]([H])([C@@]1([H])O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-26(2,35)21-8-7-17(25(21)34)18-11-13-29(5)19-9-10-22-27(3,16-31)23(32)15-24(33)30(22,6)20(19)12-14-28(18,29)4/h9,12,17-18,21-25,31-35H,7-8,10-11,13-16H2,1-6H3/t17-,18-,21+,22+,23+,24+,25+,27+,28-,29+,30-/m1/s1

> <INCHI_KEY>
BUJWEABYUGXDHV-ZLINROKRSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.153768556635214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5S,6R,7R,11R,14R,15R)-14-[(1R,2S,3S)-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-6-(hydroxymethyl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-diene-3,5-diol

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
1.884309619666666

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.440598418595481

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.991431462360193

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7860317694641434

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
139.4561

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,5S,6R,7R,11R,14R,15R)-14-[(1R,2S,3S)-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-6-(hydroxymethyl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-diene-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    7.8429    0.9875    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5160    0.5652    1.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5603    0.9690    2.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273   -0.7969    1.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375    1.2353    0.4636 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4254    0.8520   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    0.6082   -1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -0.0771   -0.0312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2837   -0.6928    0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0907   -1.3441    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -1.6159    1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -1.2345    0.2262 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3707   -2.3905   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1991   -1.5661    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6188    1.2464   -1.9929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2795    0.6070   -3.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749    1.5433   -1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9516    0.3587   -1.6555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1327    0.8121   -1.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3618   -0.7969   -0.9623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1670   -1.0330    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6457   -2.0606   -1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9662   -2.1375   -2.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    0.9304    0.9956 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3497    2.1458    0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014    0.6982    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090    2.1000    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.6330   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374    0.2503    3.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813    2.0132    2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130    0.8047    3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7310   -1.3034    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333    2.3479    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9946   -0.0884   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183    1.6528   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    1.6283   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -0.0101   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -0.8960    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512   -1.6046   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -2.2819    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095   -0.6829    2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -1.0777    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728   -2.7067    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -3.1697   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -2.1099   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -2.9458   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -2.3694    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456   -0.4765    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -2.1434    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -1.5183   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829    1.5173    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    1.2464    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407    2.4987    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    1.6242   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    1.4626   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -0.1602   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    2.0487    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    0.8484    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.8881    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    2.2529   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202    1.2703   -3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048    2.2816   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676    2.1267   -2.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3198    0.0660   -2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819    1.2313   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2251   -0.7673    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -2.1289    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345   -0.4133    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -2.9699   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211   -2.0210   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0775   -1.7906   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628    0.5210    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202    2.9181    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  2  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
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 18 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
  8 34  1  0
 34 35  1  0
 34  5  1  0
 23  9  1  0
 23 12  1  0
 20 14  1  0
 30 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  6
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  1
  9 49  1  6
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  6
 19 61  1  0
 19 62  1  0
 19 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  6
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  6
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  1
 35 83  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.843   0.988   0.613  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.516   0.565   1.248  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.560   0.969   2.683  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.427  -0.797   1.100  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.438   1.235   0.464  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.425   0.852  -1.001  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.928   0.608  -1.306  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.567  -0.077  -0.031  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.284  -0.693   0.108  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.091  -1.344   1.492  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.583  -1.616   1.586  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.078  -1.234   0.226  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.371  -2.390  -0.705  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.337  -0.888   0.152  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.199  -1.566   0.885  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.674  -1.243   0.840  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.939  -0.756  -0.598  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.196   0.517  -0.753  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.417   1.477   0.415  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.742   0.197  -0.734  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.834   0.828  -1.453  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.627   0.476  -1.401  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.999  -0.024  -0.057  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.636   1.007   0.973  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.619   1.246  -1.993  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.280   0.607  -3.160  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.075   1.543  -1.859  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.952   0.359  -1.656  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.133   0.812  -1.017  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.362  -0.797  -0.962  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.167  -1.033   0.328  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.646  -2.061  -1.794  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.966  -2.138  -2.156  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.028   0.930   0.996  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.350   2.146   0.914  0.00  0.00           O+0
HETATM   36  H   UNK     0       8.701   0.698   1.238  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.809   2.100   0.579  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.913   0.633  -0.432  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.937   0.250   3.266  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.281   2.013   2.848  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.613   0.805   3.055  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.731  -1.303   1.883  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.633   2.348   0.498  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.995  -0.088  -1.135  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.818   1.653  -1.648  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.521   1.628  -1.421  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.905  -0.010  -2.201  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.361  -0.896   0.062  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.251  -1.605  -0.576  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.672  -2.282   1.533  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.410  -0.683   2.299  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.124  -1.078   2.413  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.473  -2.707   1.792  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.024  -3.170  -0.228  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.658  -2.110  -1.715  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.610  -2.946  -0.829  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.913  -2.369   1.543  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.846  -0.477   1.589  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.255  -2.143   1.075  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.377  -1.518  -1.221  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.483   1.517   0.708  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.803   1.246   1.287  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.141   2.499   0.073  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.183   1.624  -2.095  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.147   1.463  -1.583  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.905  -0.160  -2.251  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.645   2.049   0.593  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.449   0.848   1.249  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.159   0.888   1.940  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.103   2.253  -1.968  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.220   1.270  -3.901  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.205   2.282  -1.033  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.368   2.127  -2.783  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.320   0.066  -2.686  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.882   1.231  -0.152  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.225  -0.767   0.064  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.220  -2.129   0.563  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.835  -0.413   1.155  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.347  -2.970  -1.241  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.021  -2.021  -2.710  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.077  -1.791  -3.059  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.063   0.521   2.018  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.920   2.918   1.153  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    4    5                                             
CONECT    3    2   39   40   41                                             
CONECT    4    2   42                                                       
CONECT    5    2    6   34   43                                             
CONECT    6    5    7   44   45                                             
CONECT    7    6    8   46   47                                             
CONECT    8    7    9   34   48                                             
CONECT    9    8   10   23   49                                             
CONECT   10    9   11   50   51                                             
CONECT   11   10   12   52   53                                             
CONECT   12   11   13   14   23                                             
CONECT   13   12   54   55   56                                             
CONECT   14   12   15   20                                                  
CONECT   15   14   16   57                                                  
CONECT   16   15   17   58   59                                             
CONECT   17   16   18   30   60                                             
CONECT   18   17   19   20   25                                             
CONECT   19   18   61   62   63                                             
CONECT   20   18   21   14                                                  
CONECT   21   20   22   64                                                  
CONECT   22   21   23   65   66                                             
CONECT   23   22   24    9   12                                             
CONECT   24   23   67   68   69                                             
CONECT   25   18   26   27   70                                             
CONECT   26   25   71                                                       
CONECT   27   25   28   72   73                                             
CONECT   28   27   29   30   74                                             
CONECT   29   28   75                                                       
CONECT   30   28   31   32   17                                             
CONECT   31   30   76   77   78                                             
CONECT   32   30   33   79   80                                             
CONECT   33   32   81                                                       
CONECT   34    8   35    5   82                                             
CONECT   35   34   83                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
    7.8429    0.9875    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5160    0.5652    1.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5603    0.9690    2.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273   -0.7969    1.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375    1.2353    0.4636 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4254    0.8520   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    0.6082   -1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -0.0771   -0.0312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2837   -0.6928    0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0907   -1.3441    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -1.6159    1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -1.2345    0.2262 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3707   -2.3905   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365   -0.8876    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991   -1.5661    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -1.2433    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9394   -0.7559   -0.5976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1963    0.5168   -0.7525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4171    1.4766    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    0.1968   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    0.8284   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    0.4757   -1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986   -0.0242   -0.0572 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.6188    1.2464   -1.9929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2795    0.6070   -3.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9516    0.3587   -1.6555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1327    0.8121   -1.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3618   -0.7969   -0.9623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1670   -1.0330    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6457   -2.0606   -1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9662   -2.1375   -2.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    0.9304    0.9956 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3497    2.1458    0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8090    2.1000    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6581   -2.1099   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -2.9458   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -2.3694    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456   -0.4765    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -2.1434    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -1.5183   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829    1.5173    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    1.2464    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407    2.4987    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    1.6242   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    1.4626   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -0.1602   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    2.0487    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    0.8484    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.8881    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    2.2529   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202    1.2703   -3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048    2.2816   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676    2.1267   -2.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3198    0.0660   -2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819    1.2313   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2251   -0.7673    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -2.1289    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3473   -2.9699   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211   -2.0210   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0775   -1.7906   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628    0.5210    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202    2.9181    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
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 32 80  1  0
 33 81  1  0
 34 82  1  1
 35 83  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

(2S,3S,5S,6R,7R,11R,14R,15R)-14-[(1R,2S,3S)-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-6-(hydroxymethyl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-diene-3,5-diol

Traditional Name

(2S,3S,5S,6R,7R,11R,14R,15R)-14-[(1R,2S,3S)-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-6-(hydroxymethyl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-diene-3,5-diol

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@H]1CC[C@@H]([C@@H]1O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4[C@](C)(CO)[C@@H](O)C[C@H](O)[C@]4(C)C3=CC[C@]12C

InChI Identifier

InChI=1S/C30H48O5/c1-26(2,35)21-8-7-17(25(21)34)18-11-13-29(5)19-9-10-22-27(3,16-31)23(32)15-24(33)30(22,6)20(19)12-14-28(18,29)4/h9,12,17-18,21-25,31-35H,7-8,10-11,13-16H2,1-6H3/t17-,18-,21+,22+,23+,24+,25+,27+,28-,29+,30-/m1/s1

InChI Key

BUJWEABYUGXDHV-ZLINROKRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Inonotus obliquus	NPAtlas	24359303

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
24-hydroxysteroid
22-hydroxysteroid
3-hydroxy-delta-7-steroid
14-alpha-methylsteroid
1-hydroxysteroid
3-hydroxysteroid
3-beta-hydroxysteroid
11-hydroxysteroid
11-beta-hydroxysteroid
Hydroxysteroid
Delta-7-steroid
Steroid
Cyclopentanol
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Primary alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.88	ALOGPS
logP	1.88	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.99	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	101.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	139.46 m³·mol⁻¹	ChemAxon
Polarizability	57.15 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019654

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441538

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588563

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Inonotusol C (NP0012350)

MOL for NP0012350 (Inonotusol C)

3D MOL for NP0012350 (Inonotusol C)

3D SDF for NP0012350 (Inonotusol C)

3D-SDF for NP0012350 (Inonotusol C)

PDB for NP0012350 (Inonotusol C)

3D PDB for NP0012350 (Inonotusol C)

SMILES for NP0012350 (Inonotusol C)

INCHI for NP0012350 (Inonotusol C)

Structure for NP0012350 (Inonotusol C)

3D Structure for NP0012350 (Inonotusol C)