NP-MRD: Showing NP-Card for Palustrisoic acid G (NP0018016)

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Record Information

Version

2.0

Created at

2021-01-06 02:38:18 UTC

Updated at

2021-07-15 17:27:04 UTC

NP-MRD ID

NP0018016

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Palustrisoic acid G

Provided By

NPAtlas

Description

Palustrisoic acid G is found in Fomitopsis palustris. Based on a literature review very few articles have been published on (2S,6R)-6-[(2S,5S,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042107383D          

 85 88  0  0  0  0            999 V2000
    6.3263   -1.1064   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485   -0.4646    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -0.5877    0.9879 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7760   -0.9556    0.3356 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1272    0.0169   -0.5374 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8936    0.4966   -1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -0.3083   -1.0033 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5764   -1.5556   -1.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0680   -1.8589   -1.7080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4842   -0.6212   -1.0527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5945    0.4455   -2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -0.8145   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    0.0994    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    1.0406    1.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3850    0.8676    0.7559 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8913    2.0093    0.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -0.3609   -0.0347 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6200   -1.5414    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    0.1545    1.1622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5620   -0.8289    2.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    1.5332    1.6657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3461    2.3919    0.5840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6878    1.8376    0.1341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6980    2.1555    1.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6480    0.3333   -0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5028   -0.3661    0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519    0.0230   -1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274   -0.1303   -0.0736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0855   -1.5372   -0.5785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6417   -1.9539   -0.4400 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4226    0.3875    0.4804 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0811   -0.1529    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    1.8043    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520    2.6621   -0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    2.2358    1.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -1.0308   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289   -1.7535   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -1.3828    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    0.3177    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -1.1932    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -1.9655   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    0.9722    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -0.2838   -2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    1.2304   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548    1.1491   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    0.5353   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -2.4419   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -1.3831   -2.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -2.7802   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -1.9317   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    0.5179   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    0.2090   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    1.4535   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017    0.9814    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    2.1122    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    0.7836    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    2.7522    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -1.2707    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596   -1.8741    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -2.4257    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -0.3381    3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -1.1478    2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -1.7625    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    2.0468    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614    1.3971    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544    2.4731   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300    3.3937    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9235    2.3469   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1528    3.0083    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5843   -0.3334    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207    0.0968    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2587   -1.4400    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583    0.1932   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1186    0.6768   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763   -1.0372   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7604    0.5127   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818   -1.5079   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810   -2.2605   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -2.6975    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -2.4596   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1846    0.2708   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3579   -0.6938    2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8894   -0.8947    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6183    0.6559    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    2.8532    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 13 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 17  7  1  0  0  0  0
 28 19  1  0  0  0  0
 17 10  1  0  0  0  0
 30 12  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  1  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  6  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  1  0  0  0
 16 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  6  0  0  0
 24 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  6  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 81  1  6  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 35 85  1  0  0  0  0
M  END

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    6.3263   -1.1064   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485   -0.4646    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -0.5877    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -0.9556    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272    0.0169   -0.5374 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8936    0.4966   -1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -0.3083   -1.0033 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5764   -1.5556   -1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -1.8589   -1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -0.6212   -1.0527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5945    0.4455   -2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -0.8145   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    0.0994    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    1.0406    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    0.8676    0.7559 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8913    2.0093    0.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -0.3609   -0.0347 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6200   -1.5414    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    0.1545    1.1622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5620   -0.8289    2.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    1.5332    1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    2.3919    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6878    1.8376    0.1341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6980    2.1555    1.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6480    0.3333   -0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5028   -0.3661    0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519    0.0230   -1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274   -0.1303   -0.0736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0855   -1.5372   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -1.9539   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.3875    0.4804 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0811   -0.1529    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    1.8043    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520    2.6621   -0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    2.2358    1.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -1.0308   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289   -1.7535   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -1.3828    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    0.3177    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -1.1932    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -1.9655   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    0.9722    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -0.2838   -2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    1.2304   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548    1.1491   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    0.5353   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -2.4419   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -1.3831   -2.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -2.7802   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -1.9317   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    0.5179   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    0.2090   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    1.4535   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017    0.9814    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    2.1122    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    0.7836    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    2.7522    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -1.2707    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596   -1.8741    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -2.4257    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -0.3381    3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -1.1478    2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -1.7625    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    2.0468    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614    1.3971    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544    2.4731   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300    3.3937    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9235    2.3469   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1528    3.0083    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5843   -0.3334    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207    0.0968    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2587   -1.4400    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583    0.1932   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1186    0.6768   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763   -1.0372   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7604    0.5127   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818   -1.5079   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810   -2.2605   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -2.6975    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -2.4596   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1846    0.2708   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3579   -0.6938    2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8894   -0.8947    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6183    0.6559    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    2.8532    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  1
 13 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 17  7  1  0
 28 19  1  0
 17 10  1  0
 30 12  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  1
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  6
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  1
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  6
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  6
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  6
 32 82  1  0
 32 83  1  0
 32 84  1  0
 35 85  1  0
M  END

  Mrv1652307042107383D          

 85 88  0  0  0  0            999 V2000
    6.3263   -1.1064   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485   -0.4646    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -0.5877    0.9879 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7760   -0.9556    0.3356 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1272    0.0169   -0.5374 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8936    0.4966   -1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -0.3083   -1.0033 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5764   -1.5556   -1.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0680   -1.8589   -1.7080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4842   -0.6212   -1.0527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5945    0.4455   -2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -0.8145   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    0.0994    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    1.0406    1.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3850    0.8676    0.7559 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8913    2.0093    0.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -0.3609   -0.0347 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6200   -1.5414    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    0.1545    1.1622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5620   -0.8289    2.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    1.5332    1.6657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3461    2.3919    0.5840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6878    1.8376    0.1341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6980    2.1555    1.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6480    0.3333   -0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5028   -0.3661    0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519    0.0230   -1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274   -0.1303   -0.0736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0855   -1.5372   -0.5785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6417   -1.9539   -0.4400 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4226    0.3875    0.4804 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0811   -0.1529    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    1.8043    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520    2.6621   -0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    2.2358    1.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -1.0308   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289   -1.7535   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -1.3828    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    0.3177    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -1.1932    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -1.9655   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    0.9722    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -0.2838   -2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    1.2304   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548    1.1491   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    0.5353   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -2.4419   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -1.3831   -2.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -2.7802   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -1.9317   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    0.5179   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    0.2090   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    1.4535   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017    0.9814    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    2.1122    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    0.7836    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    2.7522    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -1.2707    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596   -1.8741    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -2.4257    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -0.3381    3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -1.1478    2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -1.7625    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    2.0468    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614    1.3971    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544    2.4731   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300    3.3937    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9235    2.3469   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1528    3.0083    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5843   -0.3334    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207    0.0968    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2587   -1.4400    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583    0.1932   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1186    0.6768   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763   -1.0372   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7604    0.5127   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818   -1.5079   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810   -2.2605   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -2.6975    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -2.4596   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1846    0.2708   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3579   -0.6938    2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8894   -0.8947    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6183    0.6559    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    2.8532    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 13 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 17  7  1  0  0  0  0
 28 19  1  0  0  0  0
 17 10  1  0  0  0  0
 30 12  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  1  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  6  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  1  0  0  0
 16 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  6  0  0  0
 24 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  6  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 81  1  6  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 35 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018016

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O4/c1-18(20(3)27(34)35)9-10-19(2)21-13-16-30(7)22-11-12-24-28(4,5)25(32)14-15-29(24,6)23(22)17-26(33)31(21,30)8/h19-21,24-26,32-33H,1,9-17H2,2-8H3,(H,34,35)/t19-,20+,21-,24+,25+,26+,29-,30+,31+/m1/s1

> <INCHI_KEY>
NRYFNXVGUMXREY-RSORLGOASA-N

> <FORMULA>
C31H50O4

> <MOLECULAR_WEIGHT>
486.737

> <EXACT_MASS>
486.37091009

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
57.99868897312755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6R)-6-[(2S,5S,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
5.756539637666668

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.55378682292638

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.481587025492793

> <JCHEM_PKA_STRONGEST_BASIC>
-0.17848706291223204

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
141.22760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6R)-6-[(2S,5S,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    6.3263   -1.1064   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485   -0.4646    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -0.5877    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -0.9556    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272    0.0169   -0.5374 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7552   -0.3083   -1.0033 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5764   -1.5556   -1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -1.8589   -1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -0.6212   -1.0527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5945    0.4455   -2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -0.8145   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4056    0.1545    1.1622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5620   -0.8289    2.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    1.5332    1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    2.3919    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6480    0.3333   -0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5028   -0.3661    0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519    0.0230   -1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274   -0.1303   -0.0736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0855   -1.5372   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -1.9539   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.3875    0.4804 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0811   -0.1529    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    1.8043    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520    2.6621   -0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    2.2358    1.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -1.0308   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289   -1.7535   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -1.3828    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    0.3177    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -1.1932    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -1.9655   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    0.9722    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -0.2838   -2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    1.2304   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548    1.1491   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    0.5353   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -2.4419   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -1.3831   -2.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -2.7802   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -1.9317   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    0.5179   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    0.2090   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    1.4535   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017    0.9814    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    2.1122    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    0.7836    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    2.7522    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -1.2707    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596   -1.8741    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -2.4257    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -0.3381    3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -1.1478    2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -1.7625    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    2.0468    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614    1.3971    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544    2.4731   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300    3.3937    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9235    2.3469   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1528    3.0083    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5843   -0.3334    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207    0.0968    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2587   -1.4400    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583    0.1932   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1186    0.6768   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763   -1.0372   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7604    0.5127   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818   -1.5079   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810   -2.2605   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -2.6975    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -2.4596   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1846    0.2708   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3579   -0.6938    2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8894   -0.8947    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6183    0.6559    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    2.8532    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  1
 13 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 17  7  1  0
 28 19  1  0
 17 10  1  0
 30 12  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  1
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  6
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  1
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  6
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  6
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  6
 32 82  1  0
 32 83  1  0
 32 84  1  0
 35 85  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       6.326  -1.106  -1.039  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.248  -0.465   0.112  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.069  -0.588   0.988  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.776  -0.956   0.336  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.127   0.017  -0.537  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.894   0.497  -1.734  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.755  -0.308  -1.003  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.576  -1.556  -1.789  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.068  -1.859  -1.708  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.484  -0.621  -1.053  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.595   0.446  -2.087  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.707  -0.815  -0.260  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.981   0.099   0.667  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.012   1.041   1.224  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.385   0.868   0.756  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.891   2.009   0.113  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.646  -0.361  -0.035  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.620  -1.541   0.892  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.406   0.155   1.162  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.562  -0.829   2.259  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.751   1.533   1.666  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.346   2.392   0.584  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.688   1.838   0.134  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.698   2.155   1.036  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.648   0.333  -0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.503  -0.366   0.998  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.252   0.023  -1.380  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.227  -0.130  -0.074  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.085  -1.537  -0.579  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.642  -1.954  -0.440  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.423   0.388   0.480  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.081  -0.153   1.753  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.106   1.804   0.649  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.652   2.662  -0.126  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.221   2.236   1.637  0.00  0.00           O+0
HETATM   36  H   UNK     0       7.191  -1.031  -1.710  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.529  -1.754  -1.341  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.370  -1.383   1.753  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.952   0.318   1.651  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.079  -1.193   1.208  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.933  -1.966  -0.118  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.981   0.972   0.088  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.056  -0.284  -2.481  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.200   1.230  -2.301  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.755   1.149  -1.504  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.490   0.535  -1.721  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.082  -2.442  -1.408  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.876  -1.383  -2.843  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.136  -2.780  -1.168  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.336  -1.932  -2.721  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.670   0.518  -2.433  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.027   0.209  -3.033  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.322   1.454  -1.787  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.102   0.981   2.346  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.295   2.112   0.999  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.033   0.784   1.682  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.794   2.752   0.761  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.852  -1.271   1.964  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.460  -1.874   0.970  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.155  -2.426   0.557  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.032  -0.338   3.153  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.561  -1.148   2.615  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.095  -1.763   1.988  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.943   2.047   2.185  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.561   1.397   2.442  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.654   2.473  -0.275  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.530   3.394   1.012  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.923   2.347  -0.823  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.153   3.008   0.831  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.584  -0.333   0.667  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.521   0.097   2.006  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.259  -1.440   1.015  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.458   0.193  -2.133  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.119   0.677  -1.541  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.576  -1.037  -1.362  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.760   0.513  -0.884  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.382  -1.508  -1.667  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.781  -2.260  -0.111  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.602  -2.697   0.376  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.353  -2.460  -1.394  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.185   0.271  -0.308  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.358  -0.694   2.379  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.889  -0.895   1.489  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.618   0.656   2.303  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.537   2.853   2.365  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    1    3   31                                                  
CONECT    3    2    4   38   39                                             
CONECT    4    3    5   40   41                                             
CONECT    5    4    6    7   42                                             
CONECT    6    5   43   44   45                                             
CONECT    7    5    8   17   46                                             
CONECT    8    7    9   47   48                                             
CONECT    9    8   10   49   50                                             
CONECT   10    9   11   12   17                                             
CONECT   11   10   51   52   53                                             
CONECT   12   10   13   30                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   54   55                                             
CONECT   15   14   16   17   56                                             
CONECT   16   15   57                                                       
CONECT   17   15   18    7   10                                             
CONECT   18   17   58   59   60                                             
CONECT   19   13   20   21   28                                             
CONECT   20   19   61   62   63                                             
CONECT   21   19   22   64   65                                             
CONECT   22   21   23   66   67                                             
CONECT   23   22   24   25   68                                             
CONECT   24   23   69                                                       
CONECT   25   23   26   27   28                                             
CONECT   26   25   70   71   72                                             
CONECT   27   25   73   74   75                                             
CONECT   28   25   29   19   76                                             
CONECT   29   28   30   77   78                                             
CONECT   30   29   12   79   80                                             
CONECT   31    2   32   33   81                                             
CONECT   32   31   82   83   84                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   85                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   35                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

RDKit          3D

85 88  0  0  0  0  0  0  0  0999 V2000
    6.3263   -1.1064   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485   -0.4646    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -0.5877    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -0.9556    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272    0.0169   -0.5374 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8936    0.4966   -1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -0.3083   -1.0033 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5764   -1.5556   -1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -1.8589   -1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -0.6212   -1.0527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5945    0.4455   -2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -0.8145   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    0.0994    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    1.0406    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    0.8676    0.7559 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8913    2.0093    0.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -0.3609   -0.0347 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6200   -1.5414    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    0.1545    1.1622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5620   -0.8289    2.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    1.5332    1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    2.3919    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6878    1.8376    0.1341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6980    2.1555    1.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6480    0.3333   -0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5028   -0.3661    0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519    0.0230   -1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274   -0.1303   -0.0736 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.6417   -1.9539   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.3875    0.4804 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0811   -0.1529    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    1.8043    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520    2.6621   -0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    2.2358    1.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -1.0308   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289   -1.7535   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -1.3828    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    0.3177    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -1.1932    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -1.9655   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0561   -0.2838   -2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    1.2304   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548    1.1491   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8761   -1.3831   -2.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -2.7802   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -1.9317   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    0.5179   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    0.2090   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    1.4535   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017    0.9814    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    2.1122    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    0.7836    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    2.7522    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -1.2707    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596   -1.8741    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -2.4257    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -0.3381    3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -1.1478    2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -1.7625    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    2.0468    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614    1.3971    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544    2.4731   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300    3.3937    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9235    2.3469   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1528    3.0083    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5843   -0.3334    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207    0.0968    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2587   -1.4400    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583    0.1932   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1186    0.6768   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763   -1.0372   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7604    0.5127   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818   -1.5079   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6024   -2.6975    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -2.4596   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1846    0.2708   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3579   -0.6938    2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8894   -0.8947    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6183    0.6559    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    2.8532    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
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 12 13  2  0
 13 14  1  0
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 15 16  1  0
 15 17  1  0
 17 18  1  1
 13 19  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
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 28 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 17  7  1  0
 28 19  1  0
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 30 12  1  0
  1 36  1  0
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  3 38  1  0
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  5 42  1  1
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  6 44  1  0
  6 45  1  0
  7 46  1  6
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  8 48  1  0
  9 49  1  0
  9 50  1  0
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 23 68  1  6
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 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  6
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 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  6
 32 82  1  0
 32 83  1  0
 32 84  1  0
 35 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,6R)-6-[(2S,5S,7R,11S,14R,15R,16S)-5,16-Dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoate	Generator
Palustrisoate g	Generator

Chemical Formula

C₃₁H₅₀O₄

Average Mass

486.7370 Da

Monoisotopic Mass

486.37091 Da

IUPAC Name

(2S,6R)-6-[(2S,5S,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

Traditional Name

(2S,6R)-6-[(2S,5S,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C31H50O4/c1-18(20(3)27(34)35)9-10-19(2)21-13-16-30(7)22-11-12-24-28(4,5)25(32)14-15-29(24,6)23(22)17-26(33)31(21,30)8/h19-21,24-26,32-33H,1,9-17H2,2-8H3,(H,34,35)/t19-,20+,21-,24+,25+,26+,29-,30+,31+/m1/s1

InChI Key

NRYFNXVGUMXREY-RSORLGOASA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fomitopsis palustris	NPAtlas	29715599

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.68	ALOGPS
logP	5.76	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-0.18	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.23 m³·mol⁻¹	ChemAxon
Polarizability	58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA023730

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442201

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590983

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Palustrisoic acid G (NP0018016)

MOL for NP0018016 (Palustrisoic acid G)

3D MOL for NP0018016 (Palustrisoic acid G)

3D SDF for NP0018016 (Palustrisoic acid G)

3D-SDF for NP0018016 (Palustrisoic acid G)

PDB for NP0018016 (Palustrisoic acid G)

3D PDB for NP0018016 (Palustrisoic acid G)

SMILES for NP0018016 (Palustrisoic acid G)

INCHI for NP0018016 (Palustrisoic acid G)

Structure for NP0018016 (Palustrisoic acid G)

3D Structure for NP0018016 (Palustrisoic acid G)