NP-MRD: Showing NP-Card for 1beta,3beta,30-trihydroxyolean-12-en-28-oic acid (NP0042475)

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Record Information

Version

2.0

Created at

2021-06-21 00:07:44 UTC

Updated at

2021-06-30 00:17:34 UTC

NP-MRD ID

NP0042475

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1beta,3beta,30-trihydroxyolean-12-en-28-oic acid

Provided By

JEOL Database JEOL Logo

Description

1beta,3beta,30-trihydroxyolean-12-en-28-oic acid is found in Rhizomucor miehei. 1beta,3beta,30-trihydroxyolean-12-en-28-oic acid was first documented in 2013 (Martinez, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102073D          

 83 87  0  0  0  0            999 V2000
    4.1219    4.1671   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.6682    0.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3704    3.3072    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059    4.7928    1.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1642    5.9898    1.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    5.1089    1.1925 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0416    3.8740    1.3292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2999    4.2806    1.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    2.6802    0.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1078    3.0647   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    2.4179    0.6112 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4622    1.1761   -0.1771 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7565   -0.0826    0.3270 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2051   -0.0240    0.2848 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7873   -0.1708   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    1.3502    0.8743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8510    1.4237    0.8339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5642    0.1171    1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -1.0918    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -2.3165    1.3570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2045   -2.5393    2.8555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1214   -3.7522    3.1329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1999   -3.9641    4.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540   -3.5266    2.5917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1410   -2.3730    3.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -5.0048    2.4952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2011   -4.8389    1.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3581   -3.5890    0.6456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5314   -3.4325   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554   -2.7422   -1.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -4.2370   -1.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -3.8063    1.0268 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0015   -2.6220    0.6142 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5467   -1.2373    1.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9959   -1.1832    2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947    3.3510   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282    4.6503   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    4.9113   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837    2.6176    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    2.8440    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063    4.1968    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415    4.4842    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    6.6527    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    5.6137    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152    5.8640    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    3.5412    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    4.9660    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    2.6236   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    4.1435   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    2.7797   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    2.1329    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    1.0092   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    1.2913   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   -0.9420   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -0.2402    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254    0.6602   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -0.2486   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -1.0513   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    1.3070    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    2.0938    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    1.8358   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    0.1948    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -2.0681    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541   -1.6289    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -2.6868    3.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934   -3.0781    5.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -4.1730    5.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -4.8109    4.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919   -4.3865    2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5687   -3.3881    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0178   -2.2593    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493   -5.8711    2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534   -5.2529    3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -4.8127    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963   -5.7449    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -4.0405   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -4.7110    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241   -3.9826    2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -2.8283    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430   -2.6247   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -0.3318    3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -2.0767    3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -1.1434    2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0  0  0  0
 32 28  1  0  0  0  0
  4  5  1  0  0  0  0
 20 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 11  1  0  0  0  0
  9  7  1  0  0  0  0
 16 14  1  0  0  0  0
 14 34  1  0  0  0  0
 20 21  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 22  1  0  0  0  0
 22 21  1  0  0  0  0
  9 11  1  0  0  0  0
 28 29  1  6  0  0  0
 19 18  2  0  0  0  0
 22 23  1  1  0  0  0
  9 10  1  6  0  0  0
 18 17  1  0  0  0  0
 14 15  1  6  0  0  0
 17 16  1  0  0  0  0
 22 24  1  0  0  0  0
  6  4  1  0  0  0  0
  2  3  1  1  0  0  0
  2  1  1  0  0  0  0
 34 35  1  1  0  0  0
 19 34  1  0  0  0  0
 16 59  1  1  0  0  0
  6  7  1  0  0  0  0
 20 63  1  6  0  0  0
  4  2  1  0  0  0  0
 11 51  1  1  0  0  0
  9 16  1  0  0  0  0
 29 30  2  0  0  0  0
 11 12  1  0  0  0  0
 29 31  1  0  0  0  0
 19 20  1  0  0  0  0
 24 25  1  0  0  0  0
 34 33  1  0  0  0  0
  7  8  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  4 42  1  1  0  0  0
  7 46  1  1  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 18 62  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  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
 33 79  1  0  0  0  0
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 27 74  1  0  0  0  0
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  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
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 35 83  1  0  0  0  0
 31 76  1  0  0  0  0
 25 71  1  0  0  0  0
  8 47  1  0  0  0  0
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    4.1219    4.1671   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.6682    0.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3704    3.3072    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059    4.7928    1.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1642    5.9898    1.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    5.1089    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    3.8740    1.3292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2999    4.2806    1.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    2.6802    0.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1078    3.0647   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    2.4179    0.6112 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4622    1.1761   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -0.0826    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -0.0240    0.2848 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7873   -0.1708   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    1.3502    0.8743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8510    1.4237    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.1171    1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -1.0918    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -2.3165    1.3570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2045   -2.5393    2.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -3.7522    3.1329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1999   -3.9641    4.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540   -3.5266    2.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -2.3730    3.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -5.0048    2.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -4.8389    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -3.5890    0.6456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5314   -3.4325   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554   -2.7422   -1.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -4.2370   -1.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -3.8063    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -2.6220    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -1.2373    1.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9959   -1.1832    2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947    3.3510   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282    4.6503   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    4.9113   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837    2.6176    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    2.8440    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063    4.1968    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415    4.4842    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    6.6527    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    5.6137    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152    5.8640    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    3.5412    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    4.9660    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    2.6236   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    4.1435   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    2.7797   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    2.1329    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    1.0092   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    1.2913   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   -0.9420   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -0.2402    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254    0.6602   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -0.2486   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -1.0513   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    1.3070    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    2.0938    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    1.8358   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    0.1948    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -2.0681    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541   -1.6289    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -2.6868    3.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934   -3.0781    5.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -4.1730    5.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -4.8109    4.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919   -4.3865    2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5687   -3.3881    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0178   -2.2593    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493   -5.8711    2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534   -5.2529    3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -4.8127    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963   -5.7449    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -4.0405   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -4.7110    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241   -3.9826    2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -2.8283    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430   -2.6247   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -0.3318    3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -2.0767    3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -1.1434    2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
 32 28  1  0
  4  5  1  0
 20 28  1  0
 12 13  1  0
 13 14  1  0
  2 11  1  0
  9  7  1  0
 16 14  1  0
 14 34  1  0
 20 21  1  0
 28 27  1  0
 27 26  1  0
 26 22  1  0
 22 21  1  0
  9 11  1  0
 28 29  1  6
 19 18  2  0
 22 23  1  1
  9 10  1  6
 18 17  1  0
 14 15  1  6
 17 16  1  0
 22 24  1  0
  6  4  1  0
  2  3  1  1
  2  1  1  0
 34 35  1  1
 19 34  1  0
 16 59  1  1
  6  7  1  0
 20 63  1  6
  4  2  1  0
 11 51  1  1
  9 16  1  0
 29 30  2  0
 11 12  1  0
 29 31  1  0
 19 20  1  0
 24 25  1  0
 34 33  1  0
  7  8  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  4 42  1  1
  7 46  1  1
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 18 62  1  0
 17 60  1  0
 17 61  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 33 79  1  0
 33 80  1  0
 32 77  1  0
 32 78  1  0
 27 74  1  0
 27 75  1  0
 26 72  1  0
 26 73  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 24 69  1  0
 24 70  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 31 76  1  0
 25 71  1  0
  8 47  1  0
M  END


  Mrv1652306212102073D          

 83 87  0  0  0  0            999 V2000
    4.1219    4.1671   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.6682    0.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3704    3.3072    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059    4.7928    1.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1642    5.9898    1.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    5.1089    1.1925 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0416    3.8740    1.3292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2999    4.2806    1.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    2.6802    0.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1078    3.0647   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    2.4179    0.6112 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4622    1.1761   -0.1771 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7565   -0.0826    0.3270 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2051   -0.0240    0.2848 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7873   -0.1708   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    1.3502    0.8743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8510    1.4237    0.8339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5642    0.1171    1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -1.0918    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -2.3165    1.3570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2045   -2.5393    2.8555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1214   -3.7522    3.1329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1999   -3.9641    4.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540   -3.5266    2.5917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1410   -2.3730    3.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -5.0048    2.4952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2011   -4.8389    1.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3581   -3.5890    0.6456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5314   -3.4325   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554   -2.7422   -1.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -4.2370   -1.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -3.8063    1.0268 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0015   -2.6220    0.6142 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5467   -1.2373    1.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9959   -1.1832    2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947    3.3510   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282    4.6503   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    4.9113   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837    2.6176    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    2.8440    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063    4.1968    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415    4.4842    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    6.6527    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    5.6137    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152    5.8640    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    3.5412    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    4.9660    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    2.6236   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    4.1435   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    2.7797   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    2.1329    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    1.0092   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    1.2913   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   -0.9420   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -0.2402    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254    0.6602   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -0.2486   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -1.0513   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    1.3070    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    2.0938    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    1.8358   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    0.1948    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -2.0681    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541   -1.6289    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -2.6868    3.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934   -3.0781    5.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -4.1730    5.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -4.8109    4.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919   -4.3865    2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5687   -3.3881    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0178   -2.2593    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493   -5.8711    2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534   -5.2529    3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -4.8127    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963   -5.7449    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -4.0405   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -4.7110    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241   -3.9826    2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -2.8283    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430   -2.6247   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -0.3318    3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -2.0767    3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -1.1434    2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0  0  0  0
 32 28  1  0  0  0  0
  4  5  1  0  0  0  0
 20 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 11  1  0  0  0  0
  9  7  1  0  0  0  0
 16 14  1  0  0  0  0
 14 34  1  0  0  0  0
 20 21  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 22  1  0  0  0  0
 22 21  1  0  0  0  0
  9 11  1  0  0  0  0
 28 29  1  6  0  0  0
 19 18  2  0  0  0  0
 22 23  1  1  0  0  0
  9 10  1  6  0  0  0
 18 17  1  0  0  0  0
 14 15  1  6  0  0  0
 17 16  1  0  0  0  0
 22 24  1  0  0  0  0
  6  4  1  0  0  0  0
  2  3  1  1  0  0  0
  2  1  1  0  0  0  0
 34 35  1  1  0  0  0
 19 34  1  0  0  0  0
 16 59  1  1  0  0  0
  6  7  1  0  0  0  0
 20 63  1  6  0  0  0
  4  2  1  0  0  0  0
 11 51  1  1  0  0  0
  9 16  1  0  0  0  0
 29 30  2  0  0  0  0
 11 12  1  0  0  0  0
 29 31  1  0  0  0  0
 19 20  1  0  0  0  0
 24 25  1  0  0  0  0
 34 33  1  0  0  0  0
  7  8  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  4 42  1  1  0  0  0
  7 46  1  1  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 18 62  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  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
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  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
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 31 76  1  0  0  0  0
 25 71  1  0  0  0  0
  8 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042475

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]43C([H])([H])[H])[C@]1([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-25(2)20-9-10-28(5)21(29(20,6)23(33)15-22(25)32)8-7-18-19-16-26(3,17-31)11-13-30(19,24(34)35)14-12-27(18,28)4/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21-,22-,23+,26-,27+,28+,29-,30-/m0/s1

> <INCHI_KEY>
LBZMIEYXFJUPEL-PEMAVJHJSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.51391131624945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aR,6aS,6bR,8aS,10S,12R,12aR,12bS,14bS)-10,12-dihydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.010457203666668

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.315750967764554

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5160859178002

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3618563606991643

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
136.87109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aR,6aS,6bR,8aS,10S,12R,12aR,12bS,14bS)-10,12-dihydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    4.1219    4.1671   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.6682    0.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3704    3.3072    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059    4.7928    1.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1642    5.9898    1.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    5.1089    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    3.8740    1.3292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2999    4.2806    1.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    2.6802    0.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1078    3.0647   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    2.4179    0.6112 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4622    1.1761   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -0.0826    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -0.0240    0.2848 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5642    0.1171    1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1214   -3.7522    3.1329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1999   -3.9641    4.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4901   -5.0048    2.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -4.8389    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -3.5890    0.6456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5314   -3.4325   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554   -2.7422   -1.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -4.2370   -1.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -3.8063    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -2.6220    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -1.2373    1.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9959   -1.1832    2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947    3.3510   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282    4.6503   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    4.9113   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837    2.6176    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    2.8440    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063    4.1968    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415    4.4842    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    6.6527    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    5.6137    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152    5.8640    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    3.5412    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    4.9660    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    2.6236   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    4.1435   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    2.7797   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    2.1329    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    1.0092   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    1.2913   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   -0.9420   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -0.2402    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254    0.6602   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -0.2486   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -1.0513   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    1.3070    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    2.0938    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    1.8358   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    0.1948    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -2.0681    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541   -1.6289    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -2.6868    3.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934   -3.0781    5.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -4.1730    5.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -4.8109    4.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919   -4.3865    2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5687   -3.3881    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0178   -2.2593    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493   -5.8711    2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534   -5.2529    3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -4.8127    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963   -5.7449    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -4.0405   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -4.7110    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241   -3.9826    2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -2.8283    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430   -2.6247   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -0.3318    3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -2.0767    3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -1.1434    2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
 32 28  1  0
  4  5  1  0
 20 28  1  0
 12 13  1  0
 13 14  1  0
  2 11  1  0
  9  7  1  0
 16 14  1  0
 14 34  1  0
 20 21  1  0
 28 27  1  0
 27 26  1  0
 26 22  1  0
 22 21  1  0
  9 11  1  0
 28 29  1  6
 19 18  2  0
 22 23  1  1
  9 10  1  6
 18 17  1  0
 14 15  1  6
 17 16  1  0
 22 24  1  0
  6  4  1  0
  2  3  1  1
  2  1  1  0
 34 35  1  1
 19 34  1  0
 16 59  1  1
  6  7  1  0
 20 63  1  6
  4  2  1  0
 11 51  1  1
  9 16  1  0
 29 30  2  0
 11 12  1  0
 29 31  1  0
 19 20  1  0
 24 25  1  0
 34 33  1  0
  7  8  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  4 42  1  1
  7 46  1  1
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 18 62  1  0
 17 60  1  0
 17 61  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 33 79  1  0
 33 80  1  0
 32 77  1  0
 32 78  1  0
 27 74  1  0
 27 75  1  0
 26 72  1  0
 26 73  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 24 69  1  0
 24 70  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 31 76  1  0
 25 71  1  0
  8 47  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       4.122   4.167  -0.971  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.944   3.668   0.478  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.370   3.307   0.982  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.406   4.793   1.407  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.164   5.990   1.233  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.933   5.109   1.192  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.042   3.874   1.329  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.300   4.281   1.058  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.457   2.680   0.399  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.108   3.065  -1.063  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.999   2.418   0.611  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.462   1.176  -0.177  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.757  -0.083   0.327  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.205  -0.024   0.285  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.787  -0.171  -1.213  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.695   1.350   0.874  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.851   1.424   0.834  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.564   0.117   1.030  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.985  -1.092   1.175  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.891  -2.317   1.357  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.204  -2.539   2.856  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.121  -3.752   3.133  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.200  -3.964   4.661  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.554  -3.527   2.592  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.141  -2.373   3.181  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.490  -5.005   2.495  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.201  -4.839   1.006  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.358  -3.589   0.646  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.531  -3.433  -0.871  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.355  -2.742  -1.450  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.727  -4.237  -1.595  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.122  -3.806   1.027  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.002  -2.622   0.614  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.547  -1.237   1.164  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.996  -1.183   2.658  0.00  0.00           C+0
HETATM   36  H   UNK     0       4.395   3.351  -1.647  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.228   4.650  -1.366  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.925   4.911  -1.036  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.884   2.618   0.305  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.335   2.844   1.975  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.006   4.197   1.059  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.542   4.484   2.452  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.828   6.653   1.860  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.778   5.614   0.232  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.615   5.864   1.925  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.072   3.541   2.375  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.544   4.966   1.703  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.784   2.624  -1.797  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.153   4.144  -1.233  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.093   2.780  -1.347  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.094   2.133   1.673  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.535   1.009  -0.041  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.316   1.291  -1.254  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.121  -0.942  -0.249  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.113  -0.240   1.347  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.125   0.660  -1.828  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.294  -0.249  -1.351  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.237  -1.051  -1.681  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.940   1.307   1.944  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.201   2.094   1.627  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.208   1.836  -0.113  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.651   0.195   1.043  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.854  -2.068   0.889  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.654  -1.629   3.274  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.275  -2.687   3.413  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.593  -3.078   5.171  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.211  -4.173   5.084  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.850  -4.811   4.907  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.192  -4.386   2.825  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.569  -3.388   1.507  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.018  -2.259   2.776  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.149  -5.871   2.636  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.553  -5.253   3.011  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.156  -4.813   0.464  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.696  -5.745   0.644  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.980  -4.040  -2.522  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.516  -4.711   0.546  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.224  -3.983   2.103  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.030  -2.828   0.938  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.043  -2.625  -0.476  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.569  -0.332   3.198  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.692  -2.077   3.209  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.081  -1.143   2.773  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2   11    3    1    4                                             
CONECT    3    2   39   40   41                                             
CONECT    4    5    6    2   42                                             
CONECT    5    4   43                                                       
CONECT    6    4    7   44   45                                             
CONECT    7    9    6    8   46                                             
CONECT    8    7   47                                                       
CONECT    9    7   11   10   16                                             
CONECT   10    9   48   49   50                                             
CONECT   11    2    9   51   12                                             
CONECT   12   13   11   52   53                                             
CONECT   13   12   14   54   55                                             
CONECT   14   13   16   34   15                                             
CONECT   15   14   56   57   58                                             
CONECT   16   14   17   59    9                                             
CONECT   17   18   16   60   61                                             
CONECT   18   19   17   62                                                  
CONECT   19   18   34   20                                                  
CONECT   20   28   21   63   19                                             
CONECT   21   20   22   64   65                                             
CONECT   22   26   21   23   24                                             
CONECT   23   22   66   67   68                                             
CONECT   24   22   25   69   70                                             
CONECT   25   24   71                                                       
CONECT   26   27   22   72   73                                             
CONECT   27   28   26   74   75                                             
CONECT   28   32   20   27   29                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   76                                                       
CONECT   32   33   28   77   78                                             
CONECT   33   32   34   79   80                                             
CONECT   34   14   35   19   33                                             
CONECT   35   34   81   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    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
    4.1219    4.1671   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.6682    0.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3704    3.3072    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9403    1.3070    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    2.0938    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    1.8358   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

(2S,4aR,6aS,6bR,8aS,10S,12R,12aR,12bS,14bS)-10,12-dihydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(2S,4aR,6aS,6bR,8aS,10S,12R,12aR,12bS,14bS)-10,12-dihydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]43C([H])([H])[H])[C@]1([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O5/c1-25(2)20-9-10-28(5)21(29(20,6)23(33)15-22(25)32)8-7-18-19-16-26(3,17-31)11-13-30(19,24(34)35)14-12-27(18,28)4/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21-,22-,23+,26-,27+,28+,29-,30-/m0/s1

InChI Key

LBZMIEYXFJUPEL-PEMAVJHJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rhizomucor miehei	JEOL database	Martinez, A., et al, Phytochem. 94, 229 (2013)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.01	ALOGPS
logP	4.01	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.52	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.87 m³·mol⁻¹	ChemAxon
Polarizability	56.51 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Martinez, A., et al. (2013). Martinez, A., et al, Phytochem. 94, 229 (2013). Phytochem..

Showing NP-Card for 1beta,3beta,30-trihydroxyolean-12-en-28-oic acid (NP0042475)

MOL for NP0042475 (1beta,3beta,30-trihydroxyolean-12-en-28-oic acid)

3D MOL for NP0042475 (1beta,3beta,30-trihydroxyolean-12-en-28-oic acid)

3D SDF for NP0042475 (1beta,3beta,30-trihydroxyolean-12-en-28-oic acid)

3D-SDF for NP0042475 (1beta,3beta,30-trihydroxyolean-12-en-28-oic acid)

PDB for NP0042475 (1beta,3beta,30-trihydroxyolean-12-en-28-oic acid)

3D PDB for NP0042475 (1beta,3beta,30-trihydroxyolean-12-en-28-oic acid)

SMILES for NP0042475 (1beta,3beta,30-trihydroxyolean-12-en-28-oic acid)

INCHI for NP0042475 (1beta,3beta,30-trihydroxyolean-12-en-28-oic acid)

Structure for NP0042475 (1beta,3beta,30-trihydroxyolean-12-en-28-oic acid)

3D Structure for NP0042475 (1beta,3beta,30-trihydroxyolean-12-en-28-oic acid)