NP-MRD: Showing NP-Card for carinatin B (NP0043297)

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Record Information

Version

2.0

Created at

2021-06-21 00:44:46 UTC

Updated at

2021-06-30 00:18:54 UTC

NP-MRD ID

NP0043297

Secondary Accession Numbers

None

Natural Product Identification

Common Name

carinatin B

Provided By

JEOL Database JEOL Logo

Description

Rel-Carinatin B belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. carinatin B is found in Gardenia carinata. carinatin B was first documented in 2013 (Kongkum, N., et al.). Based on a literature review very few articles have been published on Rel-Carinatin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102443D          

 82 86  0  0  0  0            999 V2000
   -4.2133   -0.9523    2.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211   -0.2390    3.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4542   -0.7741    3.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301    1.2816    3.1007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6787    1.9375    3.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140    1.4016    4.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931    3.3350    2.7718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0970    3.6218    2.1694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0563    3.7721    3.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    2.5783    1.0921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7477    2.4313   -0.0308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0026    2.0955   -1.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5610    1.7664   -0.9021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5503    0.2612   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    2.0368   -1.9935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4524    1.0565   -3.1736 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5048    1.4136   -4.2198 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9081    1.1356   -3.6591 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0759    1.4047   -4.6646 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1304    2.8690   -5.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    0.4483   -5.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -0.7687   -5.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    1.0305   -6.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241    0.9953   -4.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5285    1.3763   -4.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    1.6190   -2.6176 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4621    1.3327   -1.6830 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1576    1.8094   -2.3016 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7889    3.2485   -2.0535 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9379    2.1650   -1.4055 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0965    1.9655    0.1062 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9317    2.3855    1.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3574    2.7703    0.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2355    4.2598   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292   -0.7592    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -2.0354    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -0.6242    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659   -0.4684    4.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9632   -0.5759    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4639   -1.8558    3.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0357   -0.3053    4.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472    1.5028    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408    1.7604    3.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    4.0509    3.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517    3.4912    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    4.6042    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    4.3094    2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    2.8033    3.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    4.3530    4.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    1.6173    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    3.3519   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    1.6349    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316    2.9617   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    1.2741   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    0.0429    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -0.3697   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -0.1046   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    3.0159   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    0.0249   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    1.0914   -3.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    0.8019   -5.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.4590   -4.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.0544   -3.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    3.0074   -5.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    3.1892   -5.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602    3.5635   -4.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139    0.2844   -7.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -0.0960   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    1.0149   -4.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    1.2328   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842    2.7011   -2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686    1.8216   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    0.2567   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    3.8523   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    3.8345   -2.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    2.4995    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    0.9048    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    3.2138    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    1.5637    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    4.9222    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    4.4505   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    4.6037   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 33  1  0  0  0  0
 17 16  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  6  0  0  0
 16 15  1  0  0  0  0
 30 29  1  1  0  0  0
 30 15  1  0  0  0  0
 15 58  1  6  0  0  0
 19 18  1  0  0  0  0
 33 34  1  6  0  0  0
 28 27  1  0  0  0  0
 18 63  1  1  0  0  0
 28 18  1  0  0  0  0
 19 20  1  0  0  0  0
 10  8  1  0  0  0  0
 30 31  1  0  0  0  0
  8  7  1  0  0  0  0
 15 13  1  0  0  0  0
  7  5  1  0  0  0  0
 33 32  1  0  0  0  0
  5  4  1  0  0  0  0
 32 31  1  0  0  0  0
  4  2  1  0  0  0  0
 33 13  1  0  0  0  0
  2  1  1  0  0  0  0
 26 24  1  0  0  0  0
  8  9  1  0  0  0  0
 26 27  1  0  0  0  0
  5  6  2  0  0  0  0
 24 19  1  0  0  0  0
  2  3  1  0  0  0  0
 28 30  1  0  0  0  0
 10 50  1  1  0  0  0
 18 17  1  0  0  0  0
 13 14  1  1  0  0  0
 13 12  1  0  0  0  0
 19 21  1  6  0  0  0
 12 11  1  0  0  0  0
 21 22  2  0  0  0  0
 11 10  1  0  0  0  0
 21 23  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 24 68  1  1  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 25 69  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
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 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
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  8 46  1  6  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  2 38  1  1  0  0  0
  1 35  1  0  0  0  0
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  3 39  1  0  0  0  0
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  3 41  1  0  0  0  0
 14 55  1  0  0  0  0
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 14 57  1  0  0  0  0
 23 67  1  0  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   -4.2133   -0.9523    2.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211   -0.2390    3.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4542   -0.7741    3.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301    1.2816    3.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787    1.9375    3.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140    1.4016    4.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931    3.3350    2.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    3.6218    2.1694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0563    3.7721    3.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    2.5783    1.0921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7477    2.4313   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    2.0955   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    1.7664   -0.9021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5503    0.2612   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    2.0368   -1.9935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4524    1.0565   -3.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    1.4136   -4.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    1.1356   -3.6591 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0759    1.4047   -4.6646 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1304    2.8690   -5.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    0.4483   -5.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -0.7687   -5.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    1.0305   -6.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241    0.9953   -4.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5285    1.3763   -4.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    1.6190   -2.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621    1.3327   -1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576    1.8094   -2.3016 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7889    3.2485   -2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    2.1650   -1.4055 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0965    1.9655    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    2.3855    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.7703    0.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2355    4.2598   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292   -0.7592    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -2.0354    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -0.6242    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659   -0.4684    4.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9632   -0.5759    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4639   -1.8558    3.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0357   -0.3053    4.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472    1.5028    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408    1.7604    3.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    4.0509    3.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517    3.4912    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    4.6042    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    4.3094    2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    2.8033    3.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    4.3530    4.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    1.6173    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    3.3519   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    1.6349    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316    2.9617   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    1.2741   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    0.0429    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -0.3697   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -0.1046   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    3.0159   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    0.0249   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    1.0914   -3.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    0.8019   -5.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.4590   -4.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.0544   -3.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    3.0074   -5.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    3.1892   -5.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602    3.5635   -4.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139    0.2844   -7.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -0.0960   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    1.0149   -4.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    1.2328   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842    2.7011   -2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686    1.8216   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    0.2567   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    3.8523   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    3.8345   -2.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    2.4995    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    0.9048    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    3.2138    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    1.5637    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    4.9222    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    4.4505   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    4.6037   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 33  1  0
 17 16  1  0
 24 25  1  0
 28 29  1  6
 16 15  1  0
 30 29  1  1
 30 15  1  0
 15 58  1  6
 19 18  1  0
 33 34  1  6
 28 27  1  0
 18 63  1  1
 28 18  1  0
 19 20  1  0
 10  8  1  0
 30 31  1  0
  8  7  1  0
 15 13  1  0
  7  5  1  0
 33 32  1  0
  5  4  1  0
 32 31  1  0
  4  2  1  0
 33 13  1  0
  2  1  1  0
 26 24  1  0
  8  9  1  0
 26 27  1  0
  5  6  2  0
 24 19  1  0
  2  3  1  0
 28 30  1  0
 10 50  1  1
 18 17  1  0
 13 14  1  1
 13 12  1  0
 19 21  1  6
 12 11  1  0
 21 22  2  0
 11 10  1  0
 21 23  1  0
 26 70  1  0
 26 71  1  0
 24 68  1  1
 27 72  1  0
 27 73  1  0
 17 61  1  0
 17 62  1  0
 16 59  1  0
 16 60  1  0
 32 78  1  0
 32 79  1  0
 31 76  1  0
 31 77  1  0
 12 53  1  0
 12 54  1  0
 11 51  1  0
 11 52  1  0
 25 69  1  0
 29 74  1  0
 29 75  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
  8 46  1  6
  7 44  1  0
  7 45  1  0
  4 42  1  0
  4 43  1  0
  2 38  1  1
  1 35  1  0
  1 36  1  0
  1 37  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 23 67  1  0
M  END


  Mrv1652306212102443D          

 82 86  0  0  0  0            999 V2000
   -4.2133   -0.9523    2.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211   -0.2390    3.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4542   -0.7741    3.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301    1.2816    3.1007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6787    1.9375    3.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140    1.4016    4.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931    3.3350    2.7718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0970    3.6218    2.1694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0563    3.7721    3.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    2.5783    1.0921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7477    2.4313   -0.0308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0026    2.0955   -1.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5610    1.7664   -0.9021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5503    0.2612   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    2.0368   -1.9935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4524    1.0565   -3.1736 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5048    1.4136   -4.2198 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9081    1.1356   -3.6591 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0759    1.4047   -4.6646 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1304    2.8690   -5.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    0.4483   -5.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -0.7687   -5.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    1.0305   -6.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241    0.9953   -4.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5285    1.3763   -4.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    1.6190   -2.6176 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4621    1.3327   -1.6830 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1576    1.8094   -2.3016 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7889    3.2485   -2.0535 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9379    2.1650   -1.4055 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0965    1.9655    0.1062 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9317    2.3855    1.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3574    2.7703    0.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2355    4.2598   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292   -0.7592    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -2.0354    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -0.6242    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659   -0.4684    4.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9632   -0.5759    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4639   -1.8558    3.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0357   -0.3053    4.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472    1.5028    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408    1.7604    3.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    4.0509    3.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517    3.4912    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    4.6042    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    4.3094    2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    2.8033    3.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    4.3530    4.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    1.6173    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    3.3519   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    1.6349    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316    2.9617   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    1.2741   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    0.0429    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -0.3697   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -0.1046   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    3.0159   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    0.0249   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    1.0914   -3.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    0.8019   -5.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.4590   -4.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.0544   -3.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    3.0074   -5.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    3.1892   -5.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602    3.5635   -4.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139    0.2844   -7.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -0.0960   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    1.0149   -4.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    1.2328   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842    2.7011   -2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686    1.8216   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    0.2567   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    3.8523   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    3.8345   -2.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    2.4995    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    0.9048    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    3.2138    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    1.5637    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    4.9222    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    4.4505   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    4.6037   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 33  1  0  0  0  0
 17 16  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  6  0  0  0
 16 15  1  0  0  0  0
 30 29  1  1  0  0  0
 30 15  1  0  0  0  0
 15 58  1  6  0  0  0
 19 18  1  0  0  0  0
 33 34  1  6  0  0  0
 28 27  1  0  0  0  0
 18 63  1  1  0  0  0
 28 18  1  0  0  0  0
 19 20  1  0  0  0  0
 10  8  1  0  0  0  0
 30 31  1  0  0  0  0
  8  7  1  0  0  0  0
 15 13  1  0  0  0  0
  7  5  1  0  0  0  0
 33 32  1  0  0  0  0
  5  4  1  0  0  0  0
 32 31  1  0  0  0  0
  4  2  1  0  0  0  0
 33 13  1  0  0  0  0
  2  1  1  0  0  0  0
 26 24  1  0  0  0  0
  8  9  1  0  0  0  0
 26 27  1  0  0  0  0
  5  6  2  0  0  0  0
 24 19  1  0  0  0  0
  2  3  1  0  0  0  0
 28 30  1  0  0  0  0
 10 50  1  1  0  0  0
 18 17  1  0  0  0  0
 13 14  1  1  0  0  0
 13 12  1  0  0  0  0
 19 21  1  6  0  0  0
 12 11  1  0  0  0  0
 21 22  2  0  0  0  0
 11 10  1  0  0  0  0
 21 23  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 24 68  1  1  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 25 69  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
  8 46  1  6  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  2 38  1  1  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  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
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 23 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043297

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]13[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-18(2)15-20(31)16-19(3)21-9-11-27(5)22-7-8-23-28(6,25(33)34)24(32)10-12-29(23)17-30(22,29)14-13-26(21,27)4/h18-19,21-24,32H,7-17H2,1-6H3,(H,33,34)/t19-,21-,22+,23+,24+,26-,27+,28+,29-,30+/m1/s1

> <INCHI_KEY>
HKSDUVYTZJMYNE-AHGLEFSXSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.71

> <EXACT_MASS>
472.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.97915193710558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
5.965716734333332

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.717053632354325

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.563057846231844

> <JCHEM_PKA_STRONGEST_BASIC>
-3.037570665162268

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
133.54179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   -4.2133   -0.9523    2.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211   -0.2390    3.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4542   -0.7741    3.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301    1.2816    3.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787    1.9375    3.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140    1.4016    4.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931    3.3350    2.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    3.6218    2.1694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0563    3.7721    3.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    2.5783    1.0921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7477    2.4313   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    2.0955   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    1.7664   -0.9021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5503    0.2612   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    2.0368   -1.9935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4524    1.0565   -3.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    1.4136   -4.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    1.1356   -3.6591 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0759    1.4047   -4.6646 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1304    2.8690   -5.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    0.4483   -5.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -0.7687   -5.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    1.0305   -6.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241    0.9953   -4.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5285    1.3763   -4.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    1.6190   -2.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621    1.3327   -1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576    1.8094   -2.3016 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7889    3.2485   -2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    2.1650   -1.4055 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0965    1.9655    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    2.3855    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.7703    0.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2355    4.2598   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292   -0.7592    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -2.0354    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -0.6242    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659   -0.4684    4.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9632   -0.5759    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4639   -1.8558    3.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0357   -0.3053    4.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472    1.5028    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408    1.7604    3.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    4.0509    3.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517    3.4912    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    4.6042    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    4.3094    2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    2.8033    3.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    4.3530    4.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    1.6173    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    3.3519   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    1.6349    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316    2.9617   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    1.2741   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    0.0429    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -0.3697   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -0.1046   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    3.0159   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    0.0249   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    1.0914   -3.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    0.8019   -5.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.4590   -4.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.0544   -3.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    3.0074   -5.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    3.1892   -5.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602    3.5635   -4.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139    0.2844   -7.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -0.0960   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    1.0149   -4.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    1.2328   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842    2.7011   -2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686    1.8216   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    0.2567   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    3.8523   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    3.8345   -2.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    2.4995    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    0.9048    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    3.2138    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    1.5637    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    4.9222    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    4.4505   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    4.6037   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 33  1  0
 17 16  1  0
 24 25  1  0
 28 29  1  6
 16 15  1  0
 30 29  1  1
 30 15  1  0
 15 58  1  6
 19 18  1  0
 33 34  1  6
 28 27  1  0
 18 63  1  1
 28 18  1  0
 19 20  1  0
 10  8  1  0
 30 31  1  0
  8  7  1  0
 15 13  1  0
  7  5  1  0
 33 32  1  0
  5  4  1  0
 32 31  1  0
  4  2  1  0
 33 13  1  0
  2  1  1  0
 26 24  1  0
  8  9  1  0
 26 27  1  0
  5  6  2  0
 24 19  1  0
  2  3  1  0
 28 30  1  0
 10 50  1  1
 18 17  1  0
 13 14  1  1
 13 12  1  0
 19 21  1  6
 12 11  1  0
 21 22  2  0
 11 10  1  0
 21 23  1  0
 26 70  1  0
 26 71  1  0
 24 68  1  1
 27 72  1  0
 27 73  1  0
 17 61  1  0
 17 62  1  0
 16 59  1  0
 16 60  1  0
 32 78  1  0
 32 79  1  0
 31 76  1  0
 31 77  1  0
 12 53  1  0
 12 54  1  0
 11 51  1  0
 11 52  1  0
 25 69  1  0
 29 74  1  0
 29 75  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
  8 46  1  6
  7 44  1  0
  7 45  1  0
  4 42  1  0
  4 43  1  0
  2 38  1  1
  1 35  1  0
  1 36  1  0
  1 37  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 23 67  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      -4.213  -0.952   2.230  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.021  -0.239   3.318  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.454  -0.774   3.333  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.030   1.282   3.101  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.679   1.938   3.349  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.814   1.402   4.040  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.493   3.335   2.772  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.097   3.622   2.169  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.056   3.772   3.285  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.684   2.578   1.092  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.748   2.431  -0.031  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.003   2.095  -1.333  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.561   1.766  -0.902  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.550   0.261  -0.489  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.508   2.037  -1.994  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.452   1.056  -3.174  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.505   1.414  -4.220  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.908   1.136  -3.659  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.076   1.405  -4.665  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.130   2.869  -5.147  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.883   0.448  -5.842  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.999  -0.769  -5.804  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.481   1.030  -6.988  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.424   0.995  -4.001  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.529   1.376  -4.827  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.631   1.619  -2.618  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.462   1.333  -1.683  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.158   1.809  -2.302  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.789   3.248  -2.054  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.938   2.165  -1.406  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.096   1.966   0.106  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.932   2.385   1.021  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.357   2.770   0.288  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.236   4.260  -0.152  0.00  0.00           C+0
HETATM   35  H   UNK     0      -4.629  -0.759   1.235  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.218  -2.035   2.392  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.169  -0.624   2.228  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.566  -0.468   4.289  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.963  -0.576   2.383  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.464  -1.856   3.503  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.036  -0.305   4.134  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.347   1.503   2.075  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.741   1.760   3.785  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.726   4.051   3.569  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.252   3.491   1.997  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.188   4.604   1.688  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.173   4.309   2.931  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.726   2.803   3.671  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.457   4.353   4.123  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.619   1.617   1.616  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.325   3.352  -0.174  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.456   1.635   0.221  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.032   2.962  -2.005  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.492   1.274  -1.868  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.192   0.043   0.368  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.927  -0.370  -1.303  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.449  -0.105  -0.244  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.265   3.016  -2.430  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.623   0.025  -2.847  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.540   1.091  -3.637  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.327   0.802  -5.111  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.383   2.459  -4.522  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.922   0.054  -3.446  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.899   3.007  -5.917  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.185   3.189  -5.597  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.360   3.563  -4.335  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.414   0.284  -7.619  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.474  -0.096  -3.891  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.336   1.015  -4.421  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.558   1.233  -2.177  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.784   2.701  -2.713  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.669   1.822  -0.726  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.395   0.257  -1.482  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.429   3.852  -1.416  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.370   3.834  -2.865  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.985   2.499   0.465  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.314   0.905   0.283  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.276   3.214   1.651  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.740   1.564   1.723  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.132   4.922   0.713  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.646   4.450  -0.768  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.108   4.604  -0.716  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3   38                                             
CONECT    3    2   39   40   41                                             
CONECT    4    5    2   42   43                                             
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5   44   45                                             
CONECT    8   10    7    9   46                                             
CONECT    9    8   47   48   49                                             
CONECT   10   33    8   50   11                                             
CONECT   11   12   10   51   52                                             
CONECT   12   13   11   53   54                                             
CONECT   13   15   33   14   12                                             
CONECT   14   13   55   56   57                                             
CONECT   15   16   30   58   13                                             
CONECT   16   17   15   59   60                                             
CONECT   17   16   18   61   62                                             
CONECT   18   19   63   28   17                                             
CONECT   19   18   20   24   21                                             
CONECT   20   19   64   65   66                                             
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   67                                                       
CONECT   24   25   26   19   68                                             
CONECT   25   24   69                                                       
CONECT   26   24   27   70   71                                             
CONECT   27   28   26   72   73                                             
CONECT   28   29   27   18   30                                             
CONECT   29   28   30   74   75                                             
CONECT   30   29   15   31   28                                             
CONECT   31   30   32   76   77                                             
CONECT   32   33   31   78   79                                             
CONECT   33   10   34   32   13                                             
CONECT   34   33   80   81   82                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
   -4.2133   -0.9523    2.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211   -0.2390    3.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4542   -0.7741    3.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301    1.2816    3.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787    1.9375    3.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140    1.4016    4.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931    3.3350    2.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    3.6218    2.1694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0563    3.7721    3.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    2.5783    1.0921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7477    2.4313   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    2.0955   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    1.7664   -0.9021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5503    0.2612   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    2.0368   -1.9935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4524    1.0565   -3.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    1.4136   -4.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    1.1356   -3.6591 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0759    1.4047   -4.6646 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1304    2.8690   -5.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    0.4483   -5.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -0.7687   -5.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    1.0305   -6.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241    0.9953   -4.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5285    1.3763   -4.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    1.6190   -2.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621    1.3327   -1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576    1.8094   -2.3016 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7889    3.2485   -2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    2.1650   -1.4055 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0965    1.9655    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    2.3855    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.7703    0.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2355    4.2598   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292   -0.7592    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -2.0354    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5659   -0.4684    4.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9632   -0.5759    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3472    1.5028    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6194    1.6173    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    3.3519   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    1.6349    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4918    1.2741   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2651    3.0159   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    0.0249   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    1.0914   -3.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    0.8019   -5.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.4590   -4.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.0544   -3.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    3.0074   -5.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    3.1892   -5.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602    3.5635   -4.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139    0.2844   -7.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -0.0960   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    1.0149   -4.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    1.2328   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842    2.7011   -2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0
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  8  7  1  0
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 23 67  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₄

Average Mass

472.7100 Da

Monoisotopic Mass

472.35526 Da

IUPAC Name

(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

Traditional Name

(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]13[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O4/c1-18(2)15-20(31)16-19(3)21-9-11-27(5)22-7-8-23-28(6,25(33)34)24(32)10-12-29(23)17-30(22,29)14-13-26(21,27)4/h18-19,21-24,32H,7-17H2,1-6H3,(H,33,34)/t19-,21-,22+,23+,24+,26-,27+,28+,29-,30+/m1/s1

InChI Key

HKSDUVYTZJMYNE-AHGLEFSXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Gardenia carinata	JEOL database	Kongkum, N., et al, J. Nat. Prod. 76, 530 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
23-oxosteroid
4-carboxy steroid
Steroid acid
3-hydroxysteroid
3-beta-hydroxysteroid
Oxosteroid
Hydroxysteroid
15-hydroxysteroid
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	4.93	ALOGPS
logP	5.97	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.54 m³·mol⁻¹	ChemAxon
Polarizability	55.98 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29414300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665268

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kongkum, N., et al. (2013). Kongkum, N., et al, J. Nat. Prod. 76, 530 (2013). J. Nat. Prod..

Showing NP-Card for carinatin B (NP0043297)

MOL for NP0043297 (carinatin B)

3D MOL for NP0043297 (carinatin B)

3D SDF for NP0043297 (carinatin B)

3D-SDF for NP0043297 (carinatin B)

PDB for NP0043297 (carinatin B)

3D PDB for NP0043297 (carinatin B)

SMILES for NP0043297 (carinatin B)

INCHI for NP0043297 (carinatin B)

Structure for NP0043297 (carinatin B)

3D Structure for NP0043297 (carinatin B)