NP-MRD: Showing NP-Card for Ganoboninketal B (NP0013129)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 22:35:15 UTC

Updated at

2021-07-15 17:13:39 UTC

NP-MRD ID

NP0013129

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganoboninketal B

Provided By

NPAtlas

Description

Ganoboninketal B is found in Ganoderma boninense. Based on a literature review very few articles have been published on Ganoboninketal B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042106553D          

 78 82  0  0  0  0            999 V2000
    5.3797   -2.1068   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752   -1.5541   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942   -0.9220   -2.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -1.6217   -0.9604 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4377   -2.3847   -2.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9734   -2.3067   -1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254   -2.9182   -2.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -1.5683   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -0.6099   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -0.0856    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    0.1493    2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    0.1876    1.2222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6703   -0.5428    0.2125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0013    0.2006   -1.0337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5192    1.4631   -0.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    1.4777   -0.1219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1357    2.9171    0.0048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0529    3.6838    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294    0.7091   -0.7426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2017   -0.2952    0.3190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9875   -0.3252    1.1842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4262   -0.5804    2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098    0.9886    1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -1.2332    0.7946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2097   -2.2311   -0.2734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9027   -2.4979   -1.0280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9011   -1.8088   -0.1802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7148   -2.6731    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   -0.2845   -0.7992 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0965    0.3762   -2.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389    0.6222   -0.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8624    2.0184    0.1709 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9363    2.7081    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917    2.7218    0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    3.3265    2.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    3.9476    2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -2.5936    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4488   -2.0788   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -0.1700   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -0.4485   -3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151   -1.7242   -2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -2.2090   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699   -3.4668   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -2.1072   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    1.2774    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   -0.0266    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -0.3957   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    0.2732   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    3.3555   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862    2.9482    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    3.9292   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258    4.5698    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    3.0346    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282    0.2795   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    1.3564   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5688   -1.2459   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370    0.1096    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    0.3491    2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624   -1.4578    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -0.6840    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509   -1.7848    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -1.9032   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -3.1501    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -2.2199   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -3.6025   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398   -3.2677    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -2.0647    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -3.4384    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    0.9348   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    1.1205   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -0.3160   -2.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    0.7382   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.1575    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    2.5422   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589    2.1843    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    4.9866    3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798    3.9419    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    3.3195    3.6615 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
  9 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29  4  1  0  0  0  0
 27  8  1  0  0  0  0
 24 13  1  0  0  0  0
 27 13  1  0  0  0  0
 23 16  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  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
  4 42  1  1  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 24 61  1  1  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    5.3797   -2.1068   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752   -1.5541   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942   -0.9220   -2.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -1.6217   -0.9604 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4377   -2.3847   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734   -2.3067   -1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254   -2.9182   -2.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -1.5683   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -0.6099   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -0.0856    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    0.1493    2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    0.1876    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.5428    0.2125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0013    0.2006   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    1.4631   -0.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    1.4777   -0.1219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1357    2.9171    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    3.6838    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294    0.7091   -0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017   -0.2952    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -0.3252    1.1842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4262   -0.5804    2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098    0.9886    1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -1.2332    0.7946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2097   -2.2311   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -2.4979   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -1.8088   -0.1802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7148   -2.6731    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   -0.2845   -0.7992 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0965    0.3762   -2.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389    0.6222   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624    2.0184    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    2.7081    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917    2.7218    0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    3.3265    2.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    3.9476    2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -2.5936    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4488   -2.0788   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -0.1700   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -0.4485   -3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151   -1.7242   -2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -2.2090   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699   -3.4668   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -2.1072   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    1.2774    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   -0.0266    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -0.3957   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    0.2732   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    3.3555   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862    2.9482    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    3.9292   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258    4.5698    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    3.0346    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282    0.2795   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    1.3564   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5688   -1.2459   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370    0.1096    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    0.3491    2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624   -1.4578    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -0.6840    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509   -1.7848    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -1.9032   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -3.1501    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -2.2199   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -3.6025   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398   -3.2677    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -2.0647    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -3.4384    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    0.9348   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    1.1205   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -0.3160   -2.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    0.7382   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.1575    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    2.5422   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589    2.1843    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    4.9866    3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798    3.9419    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    3.3195    3.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
  9 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 29  4  1  0
 27  8  1  0
 24 13  1  0
 27 13  1  0
 23 16  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  1
  5 43  1  0
  5 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  1
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
M  END

  Mrv1652307042106553D          

 78 82  0  0  0  0            999 V2000
    5.3797   -2.1068   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752   -1.5541   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942   -0.9220   -2.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -1.6217   -0.9604 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4377   -2.3847   -2.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9734   -2.3067   -1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254   -2.9182   -2.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -1.5683   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -0.6099   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -0.0856    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    0.1493    2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    0.1876    1.2222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6703   -0.5428    0.2125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0013    0.2006   -1.0337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5192    1.4631   -0.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    1.4777   -0.1219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1357    2.9171    0.0048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0529    3.6838    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294    0.7091   -0.7426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2017   -0.2952    0.3190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9875   -0.3252    1.1842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4262   -0.5804    2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098    0.9886    1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -1.2332    0.7946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2097   -2.2311   -0.2734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9027   -2.4979   -1.0280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9011   -1.8088   -0.1802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7148   -2.6731    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   -0.2845   -0.7992 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0965    0.3762   -2.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389    0.6222   -0.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8624    2.0184    0.1709 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9363    2.7081    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917    2.7218    0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    3.3265    2.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    3.9476    2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -2.5936    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4488   -2.0788   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -0.1700   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -0.4485   -3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151   -1.7242   -2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -2.2090   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699   -3.4668   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -2.1072   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    1.2774    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   -0.0266    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -0.3957   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    0.2732   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    3.3555   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862    2.9482    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    3.9292   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258    4.5698    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    3.0346    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282    0.2795   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    1.3564   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5688   -1.2459   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370    0.1096    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    0.3491    2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624   -1.4578    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -0.6840    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509   -1.7848    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -1.9032   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -3.1501    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -2.2199   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -3.6025   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398   -3.2677    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -2.0647    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -3.4384    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    0.9348   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    1.1205   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -0.3160   -2.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    0.7382   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.1575    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    2.5422   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589    2.1843    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    4.9866    3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798    3.9419    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    3.3195    3.6615 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
  9 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29  4  1  0  0  0  0
 27  8  1  0  0  0  0
 24 13  1  0  0  0  0
 27 13  1  0  0  0  0
 23 16  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  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
  4 42  1  1  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 24 61  1  1  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013129

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(C([H])([H])[H])[C@]1([H])C([H])([H])C(=O)C2=C(C(=O)C([H])([H])[C@]34C([H])([H])O[C@@]5(O[C@@](C([H])([H])[H])(C([H])([H])C5([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]24C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O6/c1-8-30-14-13-28(6,36-30)22-9-12-27(5)25-20(31)15-19(18(2)3)26(4,11-10-23(33)34-7)24(25)21(32)16-29(22,27)17-35-30/h19,22H,2,8-17H2,1,3-7H3/t19-,22+,26-,27-,28-,29-,30+/m0/s1

> <INCHI_KEY>
AZCYHVVCJDPVDB-MXYUDKIHSA-N

> <FORMULA>
C30H42O6

> <MOLECULAR_WEIGHT>
498.66

> <EXACT_MASS>
498.298139072

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.11807140306241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[(1S,2S,5R,9S,10S,14S,17R)-17-ethyl-1,5,10-trimethyl-7,12-dioxo-9-(prop-1-en-2-yl)-16,20-dioxapentacyclo[15.2.1.0^{2,14}.0^{5,14}.0^{6,11}]icos-6(11)-en-10-yl]propanoate

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.501354440333333

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.356371776661653

> <JCHEM_PKA_STRONGEST_BASIC>
-4.057003978992484

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
136.95129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(1S,2S,5R,9S,10S,14S,17R)-17-ethyl-1,5,10-trimethyl-7,12-dioxo-9-(prop-1-en-2-yl)-16,20-dioxapentacyclo[15.2.1.0^{2,14}.0^{5,14}.0^{6,11}]icos-6(11)-en-10-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    5.3797   -2.1068   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752   -1.5541   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942   -0.9220   -2.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -1.6217   -0.9604 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4377   -2.3847   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734   -2.3067   -1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254   -2.9182   -2.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -1.5683   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -0.6099   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -0.0856    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    0.1493    2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    0.1876    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.5428    0.2125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0013    0.2006   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    1.4631   -0.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    1.4777   -0.1219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1357    2.9171    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    3.6838    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294    0.7091   -0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017   -0.2952    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -0.3252    1.1842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4262   -0.5804    2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098    0.9886    1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -1.2332    0.7946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2097   -2.2311   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -2.4979   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -1.8088   -0.1802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7148   -2.6731    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   -0.2845   -0.7992 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0965    0.3762   -2.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389    0.6222   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624    2.0184    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    2.7081    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917    2.7218    0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    3.3265    2.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    3.9476    2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -2.5936    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4488   -2.0788   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -0.1700   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -0.4485   -3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151   -1.7242   -2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -2.2090   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699   -3.4668   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -2.1072   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    1.2774    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   -0.0266    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -0.3957   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    0.2732   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    3.3555   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862    2.9482    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    3.9292   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258    4.5698    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    3.0346    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282    0.2795   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    1.3564   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5688   -1.2459   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370    0.1096    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    0.3491    2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624   -1.4578    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -0.6840    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509   -1.7848    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -1.9032   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -3.1501    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -2.2199   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -3.6025   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398   -3.2677    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -2.0647    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -3.4384    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    0.9348   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    1.1205   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -0.3160   -2.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    0.7382   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.1575    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    2.5422   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589    2.1843    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    4.9866    3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798    3.9419    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    3.3195    3.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
  9 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 29  4  1  0
 27  8  1  0
 24 13  1  0
 27 13  1  0
 23 16  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  1
  5 43  1  0
  5 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  1
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 36 76  1  0
 36 77  1  0
 36 78  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       5.380  -2.107  -0.243  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.575  -1.554  -1.142  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.194  -0.922  -2.324  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.132  -1.622  -0.960  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.438  -2.385  -2.071  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.973  -2.307  -1.838  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.225  -2.918  -2.662  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.418  -1.568  -0.720  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.159  -0.610  -0.119  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.612  -0.086   1.090  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.379   0.149   2.055  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.873   0.188   1.222  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.670  -0.543   0.213  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.001   0.201  -1.034  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.519   1.463  -0.857  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.695   1.478  -0.122  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.136   2.917   0.005  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.053   3.684   0.716  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.829   0.709  -0.743  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.202  -0.295   0.319  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.987  -0.325   1.184  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.426  -0.580   2.632  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.510   0.989   1.171  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.902  -1.233   0.795  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.210  -2.231  -0.273  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.903  -2.498  -1.028  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.901  -1.809  -0.180  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.715  -2.673   1.078  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.420  -0.285  -0.799  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.096   0.376  -2.110  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.339   0.622  -0.067  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.862   2.018   0.171  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.936   2.708   0.940  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.092   2.722   0.430  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.760   3.326   2.165  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.888   3.948   2.799  0.00  0.00           C+0
HETATM   37  H   UNK     0       4.995  -2.594   0.658  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.449  -2.079  -0.400  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.986  -0.170  -2.027  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.508  -0.449  -3.025  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.815  -1.724  -2.840  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.878  -2.209  -0.027  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.770  -3.467  -1.964  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.757  -2.107  -3.079  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.983   1.277   1.069  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.141  -0.027   2.284  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.726  -0.396  -1.628  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.103   0.273  -1.665  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.376   3.356  -0.988  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.086   2.948   0.595  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.280   3.929  -0.041  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.426   4.570   1.250  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.570   3.035   1.484  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.628   0.280  -1.723  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.745   1.356  -0.891  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.569  -1.246  -0.050  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.037   0.110   0.966  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.946   0.349   2.999  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.062  -1.458   2.735  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.514  -0.684   3.279  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.551  -1.785   1.697  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.923  -1.903  -1.026  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.621  -3.150   0.190  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.937  -2.220  -2.078  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.728  -3.603  -0.936  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.240  -3.268   0.965  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.560  -2.065   1.974  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.509  -3.438   1.169  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.121   0.935  -1.941  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.879   1.121  -2.396  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.868  -0.316  -2.937  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.251   0.738  -0.714  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.769   0.158   0.866  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.914   2.542  -0.851  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.859   2.184   0.503  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.675   4.987   3.054  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.780   3.942   2.134  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.162   3.320   3.662  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   39   40   41                                             
CONECT    4    2    5   29   42                                             
CONECT    5    4    6   43   44                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   27                                                  
CONECT    9    8   10   29                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   45   46                                             
CONECT   13   12   14   24   27                                             
CONECT   14   13   15   47   48                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   19   23                                             
CONECT   17   16   18   49   50                                             
CONECT   18   17   51   52   53                                             
CONECT   19   16   20   54   55                                             
CONECT   20   19   21   56   57                                             
CONECT   21   20   22   23   24                                             
CONECT   22   21   58   59   60                                             
CONECT   23   21   16                                                       
CONECT   24   21   25   13   61                                             
CONECT   25   24   26   62   63                                             
CONECT   26   25   27   64   65                                             
CONECT   27   26   28    8   13                                             
CONECT   28   27   66   67   68                                             
CONECT   29    9   30   31    4                                             
CONECT   30   29   69   70   71                                             
CONECT   31   29   32   72   73                                             
CONECT   32   31   33   74   75                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   76   77   78                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END

RDKit          3D

78 82  0  0  0  0  0  0  0  0999 V2000
    5.3797   -2.1068   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752   -1.5541   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942   -0.9220   -2.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -1.6217   -0.9604 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4377   -2.3847   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734   -2.3067   -1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254   -2.9182   -2.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -1.5683   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -0.6099   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -0.0856    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    0.1493    2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    0.1876    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.5428    0.2125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0013    0.2006   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    1.4631   -0.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    1.4777   -0.1219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1357    2.9171    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    3.6838    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294    0.7091   -0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017   -0.2952    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -0.3252    1.1842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4262   -0.5804    2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098    0.9886    1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -1.2332    0.7946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2097   -2.2311   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -2.4979   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -1.8088   -0.1802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7148   -2.6731    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   -0.2845   -0.7992 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0965    0.3762   -2.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389    0.6222   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624    2.0184    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    2.7081    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917    2.7218    0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    3.3265    2.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    3.9476    2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -2.5936    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4488   -2.0788   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -0.1700   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -0.4485   -3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151   -1.7242   -2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -2.2090   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699   -3.4668   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -2.1072   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    1.2774    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   -0.0266    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -0.3957   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    0.2732   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    3.3555   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862    2.9482    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    3.9292   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258    4.5698    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    3.0346    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282    0.2795   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    1.3564   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5688   -1.2459   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370    0.1096    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    0.3491    2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624   -1.4578    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -0.6840    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509   -1.7848    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -1.9032   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -3.1501    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -2.2199   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -3.6025   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398   -3.2677    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -2.0647    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -3.4384    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    0.9348   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    1.1205   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -0.3160   -2.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    0.7382   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.1575    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    2.5422   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589    2.1843    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    4.9866    3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798    3.9419    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    3.3195    3.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
  9 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 29  4  1  0
 27  8  1  0
 24 13  1  0
 27 13  1  0
 23 16  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  1
  5 43  1  0
  5 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  1
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 3-[(1S,2S,5R,9S,10S,14S,17R)-17-ethyl-1,5,10-trimethyl-7,12-dioxo-9-(prop-1-en-2-yl)-16,20-dioxapentacyclo[15.2.1.0,.0,.0,]icos-6(11)-en-10-yl]propanoic acid	Generator

Chemical Formula

C₃₀H₄₂O₆

Average Mass

498.6600 Da

Monoisotopic Mass

498.29814 Da

IUPAC Name

methyl 3-[(1S,2S,5R,9S,10S,14S,17R)-17-ethyl-1,5,10-trimethyl-7,12-dioxo-9-(prop-1-en-2-yl)-16,20-dioxapentacyclo[15.2.1.0^{2,14}.0^{5,14}.0^{6,11}]icos-6(11)-en-10-yl]propanoate

Traditional Name

methyl 3-[(1S,2S,5R,9S,10S,14S,17R)-17-ethyl-1,5,10-trimethyl-7,12-dioxo-9-(prop-1-en-2-yl)-16,20-dioxapentacyclo[15.2.1.0^{2,14}.0^{5,14}.0^{6,11}]icos-6(11)-en-10-yl]propanoate

CAS Registry Number

Not Available

SMILES

CC[C@]12CC[C@](C)(O1)[C@H]1CC[C@@]3(C)C4=C(C(=O)C[C@]13CO2)[C@@](C)(CCC(=O)OC)[C@@H](CC4=O)C(C)=C

InChI Identifier

InChI=1S/C30H42O6/c1-8-30-14-13-28(6,36-30)22-9-12-27(5)25-20(31)15-19(18(2)3)26(4,11-10-23(33)34-7)24(25)21(32)16-29(22,27)17-35-30/h19,22H,2,8-17H2,1,3-7H3/t19-,22+,26-,27-,28-,29-,30+/m0/s1

InChI Key

AZCYHVVCJDPVDB-MXYUDKIHSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma boninense	NPAtlas	25076059

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	4.19	ALOGPS
logP	4.5	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.36	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.95 m³·mol⁻¹	ChemAxon
Polarizability	56.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA001346

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58112262

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118711171

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ganoboninketal B (NP0013129)

MOL for NP0013129 (Ganoboninketal B)

3D MOL for NP0013129 (Ganoboninketal B)

3D SDF for NP0013129 (Ganoboninketal B)

3D-SDF for NP0013129 (Ganoboninketal B)

PDB for NP0013129 (Ganoboninketal B)

3D PDB for NP0013129 (Ganoboninketal B)

SMILES for NP0013129 (Ganoboninketal B)

INCHI for NP0013129 (Ganoboninketal B)

Structure for NP0013129 (Ganoboninketal B)

3D Structure for NP0013129 (Ganoboninketal B)