NP-MRD: Showing NP-Card for (+)-Formosadimer B (NP0072091)

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Record Information

Version

2.0

Created at

2022-04-28 17:28:28 UTC

Updated at

2022-04-28 17:28:29 UTC

NP-MRD ID

NP0072091

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Formosadimer B

Description

Formosadimer B belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (+)-Formosadimer B is found in Calocedrus macrolepis and Calocedrus macrolepis var.formosana. Based on a literature review very few articles have been published on Formosadimer B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219282D          

 50 55  0  0  1  0            999 V2000
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951    2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824    3.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  1  0  0  0
  4 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 27 34  1  6  0  0  0
  3 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
  1 46  1  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END

     RDKit          3D

118123  0  0  0  0  0  0  0  0999 V2000
    7.5774    3.6193    1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555    3.8863    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1804    3.7946    1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992    4.0595    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    3.1945   -0.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537    1.8466   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    1.5610    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    0.2841    0.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -0.4465   -0.8590 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7462   -1.6872   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367   -1.6214   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286   -2.7354   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -2.5866   -0.1302 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7770   -1.2002    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096   -3.5814    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105   -3.9832   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898   -5.1133   -0.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -4.0737   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.9837   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -3.0364   -0.9261 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5691   -2.8850   -2.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -4.3570   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -4.6666    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -3.4703    1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -2.3002    0.9520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9917   -2.9086    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -1.2498    2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805   -1.8641   -0.0292 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4202   -0.6696   -0.8113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2209    0.4907   -0.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    1.0903   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    0.6133   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    1.1796   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478    2.3154   -1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    2.8625   -1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    2.2661   -1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    2.9935   -2.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0203    2.8459   -3.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659    3.7076   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698    3.1487   -1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1216    2.8216   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9627    1.6484    0.5105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1372    1.2291    1.3201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8890    1.4110    2.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4074    1.9428    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4065   -0.2728    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1805   -1.0814    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867   -0.4636    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052    0.5909   -0.0548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7165   -0.1038   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6217    3.6888    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    2.6149    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526    4.3720    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568    3.1728   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    4.9303    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833    4.5905    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    2.8318    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092    5.1029   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    4.0619    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844    1.5424    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    1.3213   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    2.3216    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    1.6989   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    0.1948   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561   -0.6966   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492   -2.7178   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9321   -0.5398   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -0.7344    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727   -1.2727    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9780   -3.9399    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608   -4.4984    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6128   -3.1251    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447   -6.0161   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530   -5.0753   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -2.2410   -2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439   -2.8055   -2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -3.9104   -2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -4.4018   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0817   -5.2169    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -5.3779    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -3.0789    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -3.6534    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -4.0237    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -2.6083   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067   -2.5341    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1378   -1.1226   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190   -0.2581    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    3.7563   -2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467    4.0749   -2.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683    3.7269   -4.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    2.4157   -4.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280    2.0951   -3.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054    3.7000   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    3.2587   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    4.7838   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2611    4.0196   -1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9889    3.4507   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2421    2.1009    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6663    0.4367    3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7860    1.8057    3.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9743    2.0328    3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9432    1.5596    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1221    1.6553    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2847    3.0246    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0770   -0.4883    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0317   -0.5232    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0618   -1.3770    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   -2.0803    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436    0.0002    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899   -1.3080    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282219282D          

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    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3272   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 15 16  2  0  0  0  0
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  3 35  1  6  0  0  0
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  2 43  1  0  0  0  0
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 45 46  2  0  0  0  0
  1 46  1  0  0  0  0
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 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072091

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOCCO[C@@H]1[C@H](OC2=CC3=C(C=C[C@H]4C(C)(C)CCC[C@]34C)C=C2C(C)C)[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C=C(C(C)C)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C46H68O4/c1-12-13-22-48-23-24-49-40-34-26-32(29(2)3)37(47)27-36(34)46(11)21-15-19-44(8,9)42(46)41(40)50-38-28-35-31(25-33(38)30(4)5)16-17-39-43(6,7)18-14-20-45(35,39)10/h16-17,25-30,39-42,47H,12-15,18-24H2,1-11H3/t39-,40-,41-,42-,45+,46+/m0/s1

> <INCHI_KEY>
IVENDBLQCBPCGR-RQBKSZSXSA-N

> <FORMULA>
C46H68O4

> <MOLECULAR_WEIGHT>
685.046

> <EXACT_MASS>
684.51176067

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
84.55666737622666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4bS,8aS,9R,10S)-9-{[(4bS,8aS)-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a-hexahydrophenanthren-3-yl]oxy}-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol

> <ALOGPS_LOGP>
10.25

> <JCHEM_LOGP>
12.584552148666663

> <ALOGPS_LOGS>
-8.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.970458087836958

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8307315124340175

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
209.22130000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4bS,8aS,9R,10S)-9-{[(4bS,8aS)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy}-10-(2-butoxyethoxy)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.151   4.854   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.874   6.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.611  -5.210   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.057  -5.210   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.573   1.834   0.000  0.00  0.00           C+0
CONECT    1    2    6   46                                                  
CONECT    2    1    3   43                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7   13                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11   12                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    6                                                            
CONECT   14    4   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   17   28   34                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   27                                                            
CONECT   35    3   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43    2   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45    1                                                       
CONECT   47   45                                                            
CONECT   48   44   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₆₈O₄

Average Mass

685.0460 Da

Monoisotopic Mass

684.51176 Da

IUPAC Name

(4bS,8aS,9R,10S)-9-{[(4bS,8aS)-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a-hexahydrophenanthren-3-yl]oxy}-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol

Traditional Name

(4bS,8aS,9R,10S)-9-{[(4bS,8aS)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy}-10-(2-butoxyethoxy)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

CAS Registry Number

Not Available

SMILES

CCCCOCCO[C@@H]1[C@H](OC2=CC3=C(C=C[C@H]4C(C)(C)CCC[C@]34C)C=C2C(C)C)[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C=C(C(C)C)C(O)=C2

InChI Identifier

InChI=1S/C46H68O4/c1-12-13-22-48-23-24-49-40-34-26-32(29(2)3)37(47)27-36(34)46(11)21-15-19-44(8,9)42(46)41(40)50-38-28-35-31(25-33(38)30(4)5)16-17-39-43(6,7)18-14-20-45(35,39)10/h16-17,25-30,39-42,47H,12-15,18-24H2,1-11H3/t39-,40-,41-,42-,45+,46+/m0/s1

InChI Key

IVENDBLQCBPCGR-RQBKSZSXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Calocedrus macrolepis	LOTUS Database	35616633
Calocedrus macrolepis var.formosana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Naphthalene
Tetralin
Cumene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	10.25	ALOGPS
logP	12.58	ChemAxon
logS	-8.2	ALOGPS
pKa (Strongest Acidic)	9.97	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	209.22 m³·mol⁻¹	ChemAxon
Polarizability	84.56 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

C00031791

Chemspider ID

9673291

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11498485

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Formosadimer B (NP0072091)

MOL for NP0072091 ((+)-Formosadimer B)

3D MOL for NP0072091 ((+)-Formosadimer B)

3D SDF for NP0072091 ((+)-Formosadimer B)

3D-SDF for NP0072091 ((+)-Formosadimer B)

PDB for NP0072091 ((+)-Formosadimer B)

3D PDB for NP0072091 ((+)-Formosadimer B)

SMILES for NP0072091 ((+)-Formosadimer B)

INCHI for NP0072091 ((+)-Formosadimer B)

Structure for NP0072091 ((+)-Formosadimer B)

3D Structure for NP0072091 ((+)-Formosadimer B)