NP-MRD: Showing NP-Card for Fomitopinic acid A (NP0005662)

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Record Information

Version

1.0

Created at

2020-12-09 02:51:14 UTC

Updated at

2021-07-15 16:52:38 UTC

NP-MRD ID

NP0005662

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fomitopinic acid A

Provided By

NPAtlas

Description

FOMITOPINIC ACID A, also known as fomitopinate a, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Fomitopinic acid A is found in Fomitopsis pinicola. It was first documented in 2005 (PMID: 15679320). Based on a literature review very few articles have been published on FOMITOPINIC ACID A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118043D          

 83 86  0  0  0  0            999 V2000
    8.3036    0.5882    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    0.7080    0.7146 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8282    1.8917   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286    0.9544    1.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256   -0.5477   -0.0465 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6983   -1.6672    0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.5778   -0.8114 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1175   -0.4153    0.0446 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8429   -0.4643   -0.7964 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8463   -1.7962   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -1.9335   -2.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -2.9523   -0.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -0.4162    0.1570 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6839    0.8501    0.9887 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2605    1.3650    1.0365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5260    0.1666    0.6430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5838   -0.7975    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    0.4774    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.5714   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.7809   -0.9506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2243   -1.6572   -0.9601 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3354   -0.3623   -0.5144 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3787    0.6906   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123   -0.5555   -0.8551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0714   -0.5128   -2.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666   -1.8684   -0.3180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9084   -1.7822    0.0600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5356   -0.6289   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4175   -0.7795   -1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9932    0.7278   -0.2782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6196    1.0814    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4378    1.7741   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233    0.6150   -0.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7761    1.8548   -0.5758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4314    1.8220    0.1199 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9132    0.0717    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7037    1.5717    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2111   -0.1050    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    1.6967   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    2.7918    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950    1.9347   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7852    1.9056    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389   -0.7194   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806   -2.3968    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619    0.2045   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -1.5459   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    0.6124    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017   -1.2169    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    0.3426   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110   -2.9462    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -1.2867    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    0.6071    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    1.6203    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    1.7255    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938    2.1886    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -0.5639    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -1.8526    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -0.6443    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -2.6164   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246   -2.1044   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -2.4623   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -1.9180   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232    1.1038   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.2013   -2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    1.4786   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -0.0006   -2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -0.0320   -2.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189   -1.5486   -2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916   -2.2179    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646   -2.6504   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750   -1.5962    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4320   -2.7273   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329    2.0390    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    0.2882    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6943    1.3089    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857    2.2771   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0363    2.5887   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1440    1.3067   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2833    0.4771    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067    1.7964   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    2.7937   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    2.6112   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    2.1078    1.1929 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
  5  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  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 19 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  0  0  0  0
 28 29  2  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
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 13  1  0  0  0  0
 33 24  1  0  0  0  0
 22 16  1  0  0  0  0
 35 18  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
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  6  0  0  0
 12 50  1  0  0  0  0
 13 51  1  1  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  1  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
    8.3036    0.5882    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    0.7080    0.7146 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8282    1.8917   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286    0.9544    1.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256   -0.5477   -0.0465 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6983   -1.6672    0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.5778   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -0.4153    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   -0.4643   -0.7964 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8463   -1.7962   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -1.9335   -2.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -2.9523   -0.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -0.4162    0.1570 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6839    0.8501    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    1.3650    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260    0.1666    0.6430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5838   -0.7975    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    0.4774    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.5714   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.7809   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -1.6572   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354   -0.3623   -0.5144 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3787    0.6906   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123   -0.5555   -0.8551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0714   -0.5128   -2.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666   -1.8684   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9084   -1.7822    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5356   -0.6289   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4175   -0.7795   -1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9932    0.7278   -0.2782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6196    1.0814    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4378    1.7741   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233    0.6150   -0.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7761    1.8548   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314    1.8220    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9132    0.0717    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7037    1.5717    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2111   -0.1050    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    1.6967   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    2.7918    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950    1.9347   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7852    1.9056    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389   -0.7194   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806   -2.3968    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619    0.2045   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -1.5459   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    0.6124    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017   -1.2169    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    0.3426   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110   -2.9462    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -1.2867    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    0.6071    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    1.6203    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    1.7255    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938    2.1886    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -0.5639    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -1.8526    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -0.6443    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -2.6164   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246   -2.1044   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -2.4623   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -1.9180   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232    1.1038   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.2013   -2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    1.4786   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -0.0006   -2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -0.0320   -2.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189   -1.5486   -2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916   -2.2179    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646   -2.6504   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750   -1.5962    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4320   -2.7273   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329    2.0390    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    0.2882    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6943    1.3089    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857    2.2771   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0363    2.5887   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1440    1.3067   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2833    0.4771    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067    1.7964   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    2.7937   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    2.6112   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    2.1078    1.1929 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 19 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  1
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 22 13  1  0
 33 24  1  0
 22 16  1  0
 35 18  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
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  6
 12 50  1  0
 13 51  1  1
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  1
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
M  END


  Mrv1652307012118043D          

 83 86  0  0  0  0            999 V2000
    8.3036    0.5882    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    0.7080    0.7146 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8282    1.8917   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286    0.9544    1.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256   -0.5477   -0.0465 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6983   -1.6672    0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.5778   -0.8114 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1175   -0.4153    0.0446 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8429   -0.4643   -0.7964 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8463   -1.7962   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -1.9335   -2.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -2.9523   -0.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -0.4162    0.1570 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6839    0.8501    0.9887 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2605    1.3650    1.0365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5260    0.1666    0.6430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5838   -0.7975    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    0.4774    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.5714   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.7809   -0.9506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2243   -1.6572   -0.9601 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3354   -0.3623   -0.5144 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3787    0.6906   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123   -0.5555   -0.8551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0714   -0.5128   -2.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666   -1.8684   -0.3180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9084   -1.7822    0.0600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5356   -0.6289   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4175   -0.7795   -1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9932    0.7278   -0.2782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6196    1.0814    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4378    1.7741   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233    0.6150   -0.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7761    1.8548   -0.5758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4314    1.8220    0.1199 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9132    0.0717    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7037    1.5717    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2111   -0.1050    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    1.6967   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    2.7918    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950    1.9347   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7852    1.9056    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389   -0.7194   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806   -2.3968    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619    0.2045   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -1.5459   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    0.6124    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017   -1.2169    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    0.3426   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110   -2.9462    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -1.2867    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    0.6071    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    1.6203    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    1.7255    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938    2.1886    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -0.5639    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -1.8526    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -0.6443    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -2.6164   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246   -2.1044   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -2.4623   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -1.9180   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232    1.1038   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.2013   -2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    1.4786   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -0.0006   -2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -0.0320   -2.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189   -1.5486   -2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916   -2.2179    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646   -2.6504   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750   -1.5962    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4320   -2.7273   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329    2.0390    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    0.2882    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6943    1.3089    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857    2.2771   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0363    2.5887   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1440    1.3067   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2833    0.4771    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067    1.7964   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    2.7937   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    2.6112   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    2.1078    1.1929 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
  5  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  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 19 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  0  0  0  0
 28 29  2  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
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 13  1  0  0  0  0
 33 24  1  0  0  0  0
 22 16  1  0  0  0  0
 35 18  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
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  6  0  0  0
 12 50  1  0  0  0  0
 13 51  1  1  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  1  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005662

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-26(2)22-10-9-21-20(28(22,5)15-14-23(26)31)13-17-29(6)19(12-16-30(21,29)7)18(25(33)34)8-11-24(32)27(3,4)35/h18-19,22,24,32,35H,8-17H2,1-7H3,(H,33,34)/t18-,19-,22+,24+,28-,29-,30+/m1/s1

> <INCHI_KEY>
GCGLPSVDVGXRFN-AMKDLFIQSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.26600101559082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S)-5,6-dihydroxy-6-methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoic acid

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
5.065486833000001

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.850093639089089

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.680530121669298

> <JCHEM_PKA_STRONGEST_BASIC>
-3.089036497736352

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
137.76129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S)-5,6-dihydroxy-6-methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
    8.3036    0.5882    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    0.7080    0.7146 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8282    1.8917   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286    0.9544    1.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256   -0.5477   -0.0465 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6983   -1.6672    0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.5778   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -0.4153    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   -0.4643   -0.7964 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8463   -1.7962   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -1.9335   -2.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -2.9523   -0.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -0.4162    0.1570 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6839    0.8501    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    1.3650    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8495    0.4774    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9123   -0.5555   -0.8551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0714   -0.5128   -2.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666   -1.8684   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9084   -1.7822    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5356   -0.6289   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4175   -0.7795   -1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9932    0.7278   -0.2782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6196    1.0814    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4378    1.7741   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233    0.6150   -0.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7761    1.8548   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314    1.8220    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9132    0.0717    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7037    1.5717    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2111   -0.1050    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    1.6967   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    2.7918    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950    1.9347   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7852    1.9056    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389   -0.7194   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806   -2.3968    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619    0.2045   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -1.5459   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    0.6124    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017   -1.2169    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    0.3426   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110   -2.9462    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -1.2867    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    0.6071    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    1.6203    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    1.7255    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938    2.1886    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -0.5639    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -1.8526    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -0.6443    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -2.6164   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246   -2.1044   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -2.4623   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -1.9180   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232    1.1038   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.2013   -2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    1.4786   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -0.0006   -2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -0.0320   -2.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189   -1.5486   -2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916   -2.2179    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646   -2.6504   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750   -1.5962    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4320   -2.7273   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329    2.0390    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    0.2882    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6943    1.3089    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857    2.2771   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0363    2.5887   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1440    1.3067   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2833    0.4771    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067    1.7964   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    2.7937   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    2.6112   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    2.1078    1.1929 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 19 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  1
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 22 13  1  0
 33 24  1  0
 22 16  1  0
 35 18  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
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  6
 12 50  1  0
 13 51  1  1
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 14 53  1  0
 15 54  1  0
 15 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
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 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  1
 34 80  1  0
 34 81  1  0
 35 82  1  0
 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       8.304   0.588   1.297  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.891   0.708   0.715  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.828   1.892  -0.236  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.029   0.954   1.750  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.626  -0.548  -0.047  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.698  -1.667   0.801  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.340  -0.578  -0.811  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.117  -0.415   0.045  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.843  -0.464  -0.796  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.846  -1.796  -1.453  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.855  -1.934  -2.718  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.841  -2.952  -0.689  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.673  -0.416   0.157  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.684   0.850   0.989  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.261   1.365   1.036  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.526   0.167   0.643  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.584  -0.798   1.775  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.849   0.477   0.046  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.449  -0.571  -0.557  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.706  -1.781  -0.951  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.224  -1.657  -0.960  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.335  -0.362  -0.514  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.379   0.691  -1.596  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.912  -0.556  -0.855  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.071  -0.513  -2.330  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.467  -1.868  -0.318  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.908  -1.782   0.060  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.536  -0.629  -0.644  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.418  -0.780  -1.451  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.993   0.728  -0.278  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.620   1.081   1.055  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.438   1.774  -1.269  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.523   0.615  -0.132  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.776   1.855  -0.576  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.431   1.822   0.120  0.00  0.00           C+0
HETATM   36  H   UNK     0       8.913   0.072   0.546  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.704   1.572   1.578  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.211  -0.105   2.170  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.568   1.697  -1.039  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.071   2.792   0.357  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.795   1.935  -0.635  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.785   1.906   1.863  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.439  -0.719  -0.817  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.181  -2.397   0.356  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.362   0.205  -1.622  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.329  -1.546  -1.373  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.130   0.612   0.476  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.102  -1.217   0.791  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.812   0.343  -1.531  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.911  -2.946   0.315  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.678  -1.287   0.831  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.035   0.607   2.002  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.361   1.620   0.533  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.003   1.726   2.058  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.194   2.189   0.291  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.417  -0.564   2.444  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.629  -1.853   1.499  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.353  -0.644   2.388  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.077  -2.616  -0.287  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.025  -2.104  -1.982  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.172  -2.462  -0.273  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.220  -1.918  -1.966  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.623   1.104  -1.794  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.729   0.201  -2.537  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.128   1.479  -1.375  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.981  -0.001  -2.683  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.197  -0.032  -2.841  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.119  -1.549  -2.736  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.892  -2.218   0.564  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.365  -2.650  -1.101  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.975  -1.596   1.164  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.432  -2.727  -0.184  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.133   2.039   1.381  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.446   0.288   1.811  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.694   1.309   0.922  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.586   2.277  -1.771  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.036   2.589  -0.797  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.144   1.307  -2.015  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.283   0.477   0.946  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.607   1.796  -1.658  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.296   2.794  -0.271  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.807   2.611  -0.341  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.537   2.108   1.193  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    7   43                                             
CONECT    6    5   44                                                       
CONECT    7    5    8   45   46                                             
CONECT    8    7    9   47   48                                             
CONECT    9    8   10   13   49                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   50                                                       
CONECT   13    9   14   22   51                                             
CONECT   14   13   15   52   53                                             
CONECT   15   14   16   54   55                                             
CONECT   16   15   17   18   22                                             
CONECT   17   16   56   57   58                                             
CONECT   18   16   19   35                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   59   60                                             
CONECT   21   20   22   61   62                                             
CONECT   22   21   23   13   16                                             
CONECT   23   22   63   64   65                                             
CONECT   24   19   25   26   33                                             
CONECT   25   24   66   67   68                                             
CONECT   26   24   27   69   70                                             
CONECT   27   26   28   71   72                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30   73   74   75                                             
CONECT   32   30   76   77   78                                             
CONECT   33   30   34   24   79                                             
CONECT   34   33   35   80   81                                             
CONECT   35   34   18   82   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    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

RDKit          3D

83 86  0  0  0  0  0  0  0  0999 V2000
    8.3036    0.5882    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    0.7080    0.7146 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8282    1.8917   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286    0.9544    1.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256   -0.5477   -0.0465 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6983   -1.6672    0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.5778   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -0.4153    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   -0.4643   -0.7964 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8463   -1.7962   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -1.9335   -2.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -2.9523   -0.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -0.4162    0.1570 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6839    0.8501    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    1.3650    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260    0.1666    0.6430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5838   -0.7975    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    0.4774    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.5714   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.7809   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -1.6572   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354   -0.3623   -0.5144 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3787    0.6906   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0714   -0.5128   -2.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0032    1.7255    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938    2.1886    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6293   -1.8526    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -0.6443    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -2.6164   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246   -2.1044   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -2.4623   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -1.9180   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232    1.1038   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.2013   -2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    1.4786   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -0.0006   -2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -0.0320   -2.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189   -1.5486   -2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916   -2.2179    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646   -2.6504   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750   -1.5962    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4320   -2.7273   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329    2.0390    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8073    2.6112   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    2.1078    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
FOMITOPINate a	Generator

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

(2R,5S)-5,6-dihydroxy-6-methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoic acid

Traditional Name

(2R,5S)-5,6-dihydroxy-6-methyl-2-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@@H](O)CC[C@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-26(2)22-10-9-21-20(28(22,5)15-14-23(26)31)13-17-29(6)19(12-16-30(21,29)7)18(25(33)34)8-11-24(32)27(3,4)35/h18-19,22,24,32,35H,8-17H2,1-7H3,(H,33,34)/t18-,19-,22+,24+,28-,29-,30+/m1/s1

InChI Key

GCGLPSVDVGXRFN-AMKDLFIQSA-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
Fomitopsis pinicola	NPAtlas	15679320

Species Where Detected

Species Name	Source	Reference
Fomitopsis pinicola (Pers.) Pat.	KNApSAcK Database	22123792

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
25-hydroxysteroid
24-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
3-oxosteroid
14-alpha-methylsteroid
3-oxo-5-alpha-steroid
Oxosteroid
Steroid
Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acyl
Tertiary alcohol
Ketone
1,2-diol
Cyclic ketone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

oxo monocarboxylic acid (CHEBI:65902 )
diol (CHEBI:65902 )
tetracyclic triterpenoid (CHEBI:65902 )

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	4.99	ALOGPS
logP	5.07	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.76 m³·mol⁻¹	ChemAxon
Polarizability	57.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA001921

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00042514

Chemspider ID

9538739

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11363812

PDB ID

Not Available

ChEBI ID

65902

Good Scents ID

Not Available

References

General References

Yoshikawa K, Inoue M, Matsumoto Y, Sakakibara C, Miyataka H, Matsumoto H, Arihara S: Lanostane triterpenoids and triterpene glycosides from the fruit body of Fomitopsis pinicola and their inhibitory activity against COX-1 and COX-2. J Nat Prod. 2005 Jan;68(1):69-73. doi: 10.1021/np040130b. [PubMed:15679320 ]

Showing NP-Card for Fomitopinic acid A (NP0005662)

MOL for NP0005662 (Fomitopinic acid A)

3D MOL for NP0005662 (Fomitopinic acid A)

3D SDF for NP0005662 (Fomitopinic acid A)

3D-SDF for NP0005662 (Fomitopinic acid A)

PDB for NP0005662 (Fomitopinic acid A)

3D PDB for NP0005662 (Fomitopinic acid A)

SMILES for NP0005662 (Fomitopinic acid A)

INCHI for NP0005662 (Fomitopinic acid A)

Structure for NP0005662 (Fomitopinic acid A)

3D Structure for NP0005662 (Fomitopinic acid A)