NP-MRD: Showing NP-Card for 7β,23ξ-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid (NP0005425)

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Record Information

Version

1.0

Created at

2020-12-09 02:40:08 UTC

Updated at

2021-07-15 16:51:58 UTC

NP-MRD ID

NP0005425

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7β,23ξ-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid

Provided By

NPAtlas

Description

(5E)-4-hydroxy-6-[(2R,7S,9R,11S,14S,15S)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methylhept-5-enoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 7β,23ξ-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid is found in Ganoderma applanatum. It was first documented in 2004 (PMID: 15270562). Based on a literature review very few articles have been published on (5E)-4-hydroxy-6-[(2R,7S,9R,11S,14S,15S)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methylhept-5-enoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118023D          

 79 82  0  0  0  0            999 V2000
    3.2294   -1.6217   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044   -1.0842    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -0.5311    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108   -0.4711    0.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2613    0.1754   -0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435    0.2937    1.1741 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6392    0.3861    0.6576 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2930   -0.9545    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    1.1933   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2236    0.6884   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3789    2.5123   -0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -1.0735    0.8713 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0153   -2.4719    1.0258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4855   -2.2373    1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -3.1430    0.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -0.7917    1.2296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2454   -0.4705    2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -0.1558    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355    0.8508    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    1.5955   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    2.6100   -0.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    1.1247    0.2689 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4976   -0.3472    0.2555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2053   -0.8777   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    1.2223   -0.5652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1774    0.9518   -2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    2.6792   -0.4886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9702    2.8848   -1.2340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9479    1.8239   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1001    2.0764   -1.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    0.4400   -0.7568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7838   -0.5857   -1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8018    0.1129    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275    0.4449    0.0298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0772   -0.9403    0.4700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0820   -0.6905    1.6166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8577   -1.7743    2.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -2.1951   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -0.7821   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114   -2.3324   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -0.0986    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623   -1.5078    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -0.3629   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893   -0.1186    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526    1.3423    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2534    0.9092    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3995   -0.7840    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.3739   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0760   -1.6574    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865    2.9411   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -0.7160    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -2.9470    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -3.0759    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -0.3443    3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    0.4459    2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -1.3113    3.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    1.4532   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.6075    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -0.4446   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -0.4933   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -1.9717   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -0.1152   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    1.3960   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    1.4876   -2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455    2.9364    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    3.3694   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435    3.7962   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    3.2430   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -1.3439   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8206   -0.1381   -2.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7430   -1.1836   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5291    0.5064    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -0.9801    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7303    0.6058   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    1.0056    0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -1.5097   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821   -1.4382    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502    0.1027    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -1.7672    3.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 19 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 23 12  1  0  0  0  0
 34 25  1  0  0  0  0
 23 16  1  0  0  0  0
 36 18  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  6  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  1  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
 11 50  1  0  0  0  0
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 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 17 54  1  0  0  0  0
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 17 56  1  0  0  0  0
 22 57  1  0  0  0  0
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 36 78  1  1  0  0  0
 37 79  1  0  0  0  0
M  END

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
    3.2294   -1.6217   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044   -1.0842    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -0.5311    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108   -0.4711    0.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2613    0.1754   -0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435    0.2937    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    0.3861    0.6576 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2930   -0.9545    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    1.1933   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2236    0.6884   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3789    2.5123   -0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -1.0735    0.8713 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0153   -2.4719    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -2.2373    1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -3.1430    0.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -0.7917    1.2296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2454   -0.4705    2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -0.1558    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355    0.8508    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    1.5955   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    2.6100   -0.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    1.1247    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -0.3472    0.2555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2053   -0.8777   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    1.2223   -0.5652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1774    0.9518   -2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    2.6792   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    2.8848   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9479    1.8239   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1001    2.0764   -1.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    0.4400   -0.7568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7838   -0.5857   -1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8018    0.1129    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275    0.4449    0.0298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0772   -0.9403    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   -0.6905    1.6166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8577   -1.7743    2.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -2.1951   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -0.7821   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114   -2.3324   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -0.0986    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623   -1.5078    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -0.3629   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893   -0.1186    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526    1.3423    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2534    0.9092    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3995   -0.7840    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.3739   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7865    2.9411   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -0.7160    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -2.9470    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3352    0.4459    2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -1.3113    3.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    1.4532   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.6075    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -0.4446   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -0.4933   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -1.9717   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -0.1152   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    1.3960   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    1.4876   -2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455    2.9364    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    3.3694   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435    3.7962   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    3.2430   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -1.3439   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8206   -0.1381   -2.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7430   -1.1836   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5291    0.5064    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -0.9801    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7303    0.6058   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    1.0056    0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -1.5097   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821   -1.4382    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502    0.1027    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -1.7672    3.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 19 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  6
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 23 12  1  0
 34 25  1  0
 23 16  1  0
 36 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  6
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  1
  8 47  1  0
  8 48  1  0
  8 49  1  0
 11 50  1  0
 12 51  1  1
 13 52  1  0
 13 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  1
 35 76  1  0
 35 77  1  0
 36 78  1  1
 37 79  1  0
M  END


  Mrv1652307012118023D          

 79 82  0  0  0  0            999 V2000
    3.2294   -1.6217   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044   -1.0842    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -0.5311    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108   -0.4711    0.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2613    0.1754   -0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435    0.2937    1.1741 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6392    0.3861    0.6576 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2930   -0.9545    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    1.1933   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2236    0.6884   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3789    2.5123   -0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -1.0735    0.8713 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0153   -2.4719    1.0258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4855   -2.2373    1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -3.1430    0.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -0.7917    1.2296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2454   -0.4705    2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -0.1558    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355    0.8508    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    1.5955   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    2.6100   -0.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    1.1247    0.2689 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4976   -0.3472    0.2555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2053   -0.8777   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    1.2223   -0.5652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1774    0.9518   -2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    2.6792   -0.4886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9702    2.8848   -1.2340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9479    1.8239   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1001    2.0764   -1.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    0.4400   -0.7568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7838   -0.5857   -1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8018    0.1129    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275    0.4449    0.0298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0772   -0.9403    0.4700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0820   -0.6905    1.6166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8577   -1.7743    2.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -2.1951   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -0.7821   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114   -2.3324   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -0.0986    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623   -1.5078    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -0.3629   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893   -0.1186    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526    1.3423    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2534    0.9092    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3995   -0.7840    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.3739   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0760   -1.6574    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865    2.9411   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -0.7160    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -2.9470    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -3.0759    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -0.3443    3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    0.4459    2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -1.3113    3.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    1.4532   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.6075    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -0.4446   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -0.4933   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -1.9717   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -0.1152   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    1.3960   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    1.4876   -2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455    2.9364    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    3.3694   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435    3.7962   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    3.2430   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -1.3439   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8206   -0.1381   -2.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7430   -1.1836   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5291    0.5064    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -0.9801    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7303    0.6058   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    1.0056    0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -1.5097   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821   -1.4382    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502    0.1027    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -1.7672    3.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 19 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 23 12  1  0  0  0  0
 34 25  1  0  0  0  0
 23 16  1  0  0  0  0
 36 18  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  6  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  1  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  1  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  1  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  1  0  0  0
 37 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005425

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16-19,21,31-32H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16-,17-,18+,19-,21-,28-,29+,30-/m1/s1

> <INCHI_KEY>
GYRZOSZQWPIJBT-IXLZPATDSA-N

> <FORMULA>
C30H42O7

> <MOLECULAR_WEIGHT>
514.659

> <EXACT_MASS>
514.293053692

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.80629818356526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5E)-4-hydroxy-6-[(2R,7S,9R,11S,14S,15S)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-5-enoic acid

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.4097367870000013

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.361467879360216

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.373626403637205

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8596771149586377

> <JCHEM_POLAR_SURFACE_AREA>
128.96999999999997

> <JCHEM_REFRACTIVITY>
139.8311

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5E)-4-hydroxy-6-[(2R,7S,9R,11S,14S,15S)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
    3.2294   -1.6217   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044   -1.0842    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -0.5311    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108   -0.4711    0.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2613    0.1754   -0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435    0.2937    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    0.3861    0.6576 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2930   -0.9545    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    1.1933   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2236    0.6884   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3789    2.5123   -0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -1.0735    0.8713 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0153   -2.4719    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -2.2373    1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -3.1430    0.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -0.7917    1.2296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2454   -0.4705    2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -0.1558    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355    0.8508    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    1.5955   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    2.6100   -0.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    1.1247    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -0.3472    0.2555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2053   -0.8777   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    1.2223   -0.5652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1774    0.9518   -2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    2.6792   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    2.8848   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9479    1.8239   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1001    2.0764   -1.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    0.4400   -0.7568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7838   -0.5857   -1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8018    0.1129    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275    0.4449    0.0298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0772   -0.9403    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   -0.6905    1.6166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8577   -1.7743    2.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -2.1951   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -0.7821   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114   -2.3324   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -0.0986    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623   -1.5078    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -0.3629   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893   -0.1186    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526    1.3423    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2534    0.9092    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3995   -0.7840    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.3739   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0760   -1.6574    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865    2.9411   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -0.7160    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -2.9470    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -3.0759    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -0.3443    3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    0.4459    2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -1.3113    3.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    1.4532   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.6075    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -0.4446   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -0.4933   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -1.9717   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -0.1152   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    1.3960   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    1.4876   -2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455    2.9364    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    3.3694   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435    3.7962   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    3.2430   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -1.3439   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8206   -0.1381   -2.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7430   -1.1836   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5291    0.5064    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -0.9801    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7303    0.6058   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    1.0056    0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -1.5097   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821   -1.4382    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502    0.1027    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -1.7672    3.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 19 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  6
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 23 12  1  0
 34 25  1  0
 23 16  1  0
 36 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  6
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  1
  8 47  1  0
  8 48  1  0
  8 49  1  0
 11 50  1  0
 12 51  1  1
 13 52  1  0
 13 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  1
 35 76  1  0
 35 77  1  0
 36 78  1  1
 37 79  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       3.229  -1.622  -1.155  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.904  -1.084   0.165  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.950  -0.531   0.823  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.311  -0.471   0.264  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.261   0.175  -0.965  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.244   0.294   1.174  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.639   0.386   0.658  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.293  -0.955   0.459  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.767   1.193  -0.564  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.224   0.688  -1.603  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.379   2.512  -0.556  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.632  -1.073   0.871  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.015  -2.472   1.026  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.486  -2.237   1.019  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.274  -3.143   0.864  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.610  -0.792   1.230  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.245  -0.471   2.660  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.876  -0.156   0.903  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.035   0.851   0.052  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.785   1.595  -0.247  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.855   2.610  -0.928  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.548   1.125   0.269  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.498  -0.347   0.256  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.205  -0.878  -1.099  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.288   1.222  -0.565  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.177   0.952  -2.077  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.681   2.679  -0.489  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.970   2.885  -1.234  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.948   1.824  -1.187  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.100   2.076  -1.529  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.675   0.440  -0.757  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.784  -0.586  -1.834  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.802   0.113   0.245  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.428   0.445   0.030  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.077  -0.940   0.470  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.082  -0.691   1.617  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.858  -1.774   2.394  0.00  0.00           O+0
HETATM   38  H   UNK     0       4.208  -2.195  -1.154  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.346  -0.782  -1.871  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.511  -2.332  -1.590  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.799  -0.099   1.829  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.662  -1.508   0.086  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.692  -0.363  -1.677  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.189  -0.119   2.189  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.853   1.342   1.248  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.253   0.909   1.449  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.399  -0.784   0.480  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.072  -1.374  -0.549  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.076  -1.657   1.277  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.787   2.941  -1.257  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.733  -0.716   1.931  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.333  -2.947   1.968  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.223  -3.076   0.126  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.225  -0.344   3.212  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.335   0.446   2.794  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.246  -1.311   3.167  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.302   1.453  -0.505  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.838   1.607   1.197  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.733  -0.445  -1.518  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.003  -0.493  -1.796  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.193  -1.972  -1.204  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.983  -0.115  -2.282  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.002   1.396  -2.636  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.259   1.488  -2.399  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.845   2.936   0.581  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.973   3.369  -0.983  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.444   3.796  -0.756  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.786   3.243  -2.292  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.988  -1.344  -1.841  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.821  -0.138  -2.861  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.743  -1.184  -1.786  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.529   0.506   1.237  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.998  -0.980   0.239  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.730   0.606  -0.112  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.667   1.006   0.990  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.496  -1.510  -0.292  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.982  -1.438   0.812  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.550   0.103   2.244  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.364  -1.767   3.243  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   12                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5    6   42                                             
CONECT    5    4   43                                                       
CONECT    6    4    7   44   45                                             
CONECT    7    6    8    9   46                                             
CONECT    8    7   47   48   49                                             
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   50                                                       
CONECT   12    2   13   23   51                                             
CONECT   13   12   14   52   53                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   23                                             
CONECT   17   16   54   55   56                                             
CONECT   18   16   19   36                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   57   58                                             
CONECT   23   22   24   12   16                                             
CONECT   24   23   59   60   61                                             
CONECT   25   19   26   27   34                                             
CONECT   26   25   62   63   64                                             
CONECT   27   25   28   65   66                                             
CONECT   28   27   29   67   68                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31   69   70   71                                             
CONECT   33   31   72   73   74                                             
CONECT   34   31   35   25   75                                             
CONECT   35   34   36   76   77                                             
CONECT   36   35   37   18   78                                             
CONECT   37   36   79                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END

RDKit          3D

79 82  0  0  0  0  0  0  0  0999 V2000
    3.2294   -1.6217   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044   -1.0842    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -0.5311    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108   -0.4711    0.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2613    0.1754   -0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435    0.2937    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    0.3861    0.6576 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2930   -0.9545    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    1.1933   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2236    0.6884   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3789    2.5123   -0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -1.0735    0.8713 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0153   -2.4719    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -2.2373    1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -3.1430    0.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -0.7917    1.2296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2454   -0.4705    2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -0.1558    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355    0.8508    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    1.5955   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    2.6100   -0.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    1.1247    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -0.3472    0.2555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2053   -0.8777   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    1.2223   -0.5652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1774    0.9518   -2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    2.6792   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    2.8848   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9479    1.8239   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1001    2.0764   -1.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    0.4400   -0.7568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7838   -0.5857   -1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8018    0.1129    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275    0.4449    0.0298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0772   -0.9403    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   -0.6905    1.6166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8577   -1.7743    2.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -2.1951   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -0.7821   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114   -2.3324   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -0.0986    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623   -1.5078    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -0.3629   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893   -0.1186    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526    1.3423    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2534    0.9092    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3995   -0.7840    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.3739   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0760   -1.6574    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865    2.9411   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -0.7160    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -2.9470    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -3.0759    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -0.3443    3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    0.4459    2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -1.3113    3.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    1.4532   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.6075    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -0.4446   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -0.4933   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -1.9717   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -0.1152   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    1.3960   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    1.4876   -2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455    2.9364    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    3.3694   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435    3.7962   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    3.2430   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -1.3439   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8206   -0.1381   -2.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7430   -1.1836   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5291    0.5064    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -0.9801    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7303    0.6058   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    1.0056    0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -1.5097   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821   -1.4382    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502    0.1027    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -1.7672    3.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
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 16 18  1  0
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 22 23  1  0
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 27 28  1  0
 28 29  1  0
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 31 32  1  6
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
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 34 25  1  0
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 36 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  6
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  1
  8 47  1  0
  8 48  1  0
  8 49  1  0
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 32 69  1  0
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 35 77  1  0
 36 78  1  1
 37 79  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(5E)-4-Hydroxy-6-[(2R,7S,9R,11S,14S,15S)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylhept-5-enoate	Generator
7b,23XI-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-Oate	Generator
7b,23XI-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-Oic acid	Generator
7beta,23XI-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-Oate	Generator
7Β,23xi-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-Oate	Generator
7Β,23xi-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-Oic acid	Generator

Chemical Formula

C₃₀H₄₂O₇

Average Mass

514.6590 Da

Monoisotopic Mass

514.29305 Da

IUPAC Name

(2R,4S,5E)-4-hydroxy-6-[(2R,7S,9R,11S,14S,15S)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-5-enoic acid

Traditional Name

(2R,4S,5E)-4-hydroxy-6-[(2R,7S,9R,11S,14S,15S)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CC(CC(O)\C=C(/C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O)C(O)=O

InChI Identifier

InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16-19,21,31-32H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16?,17?,18-,19+,21+,28+,29-,30+/m0/s1

InChI Key

GYRZOSZQWPIJBT-IXLZPATDSA-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
Ganoderma applanatum	NPAtlas	15270562

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
Steroid acid
3-oxo-5-beta-steroid
7-hydroxysteroid
Oxosteroid
15-oxosteroid
11-oxosteroid
Hydroxysteroid
3-oxosteroid
Steroid
Medium-chain hydroxy acid
Medium-chain fatty acid
Cyclohexenone
Methyl-branched fatty acid
Hydroxy fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Cyclic ketone
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	3.61	ALOGPS
logP	3.41	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.37	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.83 m³·mol⁻¹	ChemAxon
Polarizability	56.81 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	No	ChemAxon

External Links

NPAtlas ID

NPA011031

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439738

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586157

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shim SH, Ryu J, Kim JS, Kang SS, Xu Y, Jung SH, Lee YS, Lee S, Shin KH: New lanostane-type triterpenoids from Ganoderma applanatum. J Nat Prod. 2004 Jul;67(7):1110-3. doi: 10.1021/np030383p. [PubMed:15270562 ]

Showing NP-Card for 7β,23ξ-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid (NP0005425)

MOL for NP0005425 (7β,23ξ-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid)

3D MOL for NP0005425 (7β,23ξ-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid)

3D SDF for NP0005425 (7β,23ξ-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid)

3D-SDF for NP0005425 (7β,23ξ-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid)

PDB for NP0005425 (7β,23ξ-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid)

3D PDB for NP0005425 (7β,23ξ-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid)

SMILES for NP0005425 (7β,23ξ-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid)

INCHI for NP0005425 (7β,23ξ-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid)

Structure for NP0005425 (7β,23ξ-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid)

3D Structure for NP0005425 (7β,23ξ-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid)