NP-MRD: Showing NP-Card for aphagranin B (NP0041304)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 23:14:57 UTC

Updated at

2021-06-30 00:15:44 UTC

NP-MRD ID

NP0041304

Secondary Accession Numbers

None

Natural Product Identification

Common Name

aphagranin B

Provided By

JEOL Database JEOL Logo

Description

3Alpha,23-Dihydroxy-21,24-cyclo-25,26,27-trinor-5alpha-tirucalla-7,22-diene-24-one belongs to the class of organic compounds known as 3-alpha-hydroxysteroids. These are steroids carrying a alpha-hydroxyl group at the 3-position of the steroid backbone. aphagranin B is found in Aphanamixis grandifolia and Aphanamixis polystachya. aphagranin B was first documented in 2012 (Wang, J.-S., et al.). Based on a literature review very few articles have been published on 3alpha,23-Dihydroxy-21,24-cyclo-25,26,27-trinor-5alpha-tirucalla-7,22-diene-24-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101143D          

 70 74  0  0  0  0            999 V2000
   -4.7911   -0.0838   -2.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653    0.5275   -1.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8744    1.9954   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0848   -0.2293   -0.0287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9989    0.5324    1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -1.6132    0.2369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0019   -1.5426    0.5663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1494   -0.8486   -0.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9901   -1.8215   -1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -0.4830    0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0647   -1.6715    0.6677 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4969   -1.3538    1.1595 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0747   -0.0168    0.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6327    1.1194    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    0.0390    0.5114 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4846    0.2381    1.7876 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9664    0.3150    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.5159    2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   -0.6598    2.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -1.2759    3.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -2.0990    3.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -0.9162    2.8032 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8408    1.1872   -0.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4894    1.4279   -1.2193 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6203    0.2155   -0.8300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9982   -0.9309   -1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    0.3611   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    1.1504   -1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    1.2573   -2.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8117    0.5279   -0.9214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6078   -1.1543   -2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970    0.4015   -3.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8701    0.0458   -2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9702    2.0299   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263    2.5295   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353    2.5589   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523   -0.3305   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100    0.0620    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053   -2.0682    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -2.2779   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817   -1.0103    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -2.5632    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -2.1497   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -2.7408   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -1.3925   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    0.1697    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -2.0872    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -2.4912   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -1.3775    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -2.1853    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    0.8653    2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    1.3162    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    2.0752    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757   -0.8952    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.1797    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980    1.0124    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437   -1.3454    2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.5887    3.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -1.8004    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064    0.9002   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    2.1168   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    1.5340   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    2.3679   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -1.8928   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -0.6887   -2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -1.0924   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    1.7266   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    2.3222   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    0.8669   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    1.1547   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 25  1  0  0  0  0
 29 28  1  0  0  0  0
 13 12  1  0  0  0  0
  8  9  1  6  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 15 13  1  0  0  0  0
 15 23  1  0  0  0  0
 30  8  1  0  0  0  0
 27 10  1  0  0  0  0
  4  5  1  0  0  0  0
 11 10  1  0  0  0  0
 10 46  1  1  0  0  0
 11 12  1  0  0  0  0
 13 14  1  1  0  0  0
 27 25  1  0  0  0  0
 25 26  1  6  0  0  0
 30  2  1  0  0  0  0
 30 70  1  1  0  0  0
  8  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7  6  1  0  0  0  0
  6  4  1  0  0  0  0
  4  2  1  0  0  0  0
 27 28  2  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 16  1  0  0  0  0
 10  8  1  0  0  0  0
 18 19  1  0  0  0  0
  2  1  1  6  0  0  0
 20 21  2  0  0  0  0
 30 29  1  0  0  0  0
 15 54  1  6  0  0  0
  2  3  1  0  0  0  0
 16 55  1  1  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 28 67  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  4 37  1  6  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
  5 38  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 17 56  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 19 57  1  0  0  0  0
M  END

     RDKit          3D

 70 74  0  0  0  0  0  0  0  0999 V2000
   -4.7911   -0.0838   -2.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653    0.5275   -1.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8744    1.9954   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0848   -0.2293   -0.0287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9989    0.5324    1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -1.6132    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019   -1.5426    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -0.8486   -0.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9901   -1.8215   -1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -0.4830    0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0647   -1.6715    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969   -1.3538    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -0.0168    0.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6327    1.1194    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    0.0390    0.5114 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4846    0.2381    1.7876 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9664    0.3150    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.5159    2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   -0.6598    2.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -1.2759    3.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -2.0990    3.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -0.9162    2.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    1.1872   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    1.4279   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    0.2155   -0.8300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9982   -0.9309   -1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    0.3611   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    1.1504   -1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    1.2573   -2.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    0.5279   -0.9214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6078   -1.1543   -2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970    0.4015   -3.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8701    0.0458   -2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9702    2.0299   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263    2.5295   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353    2.5589   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523   -0.3305   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100    0.0620    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053   -2.0682    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -2.2779   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817   -1.0103    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -2.5632    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -2.1497   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -2.7408   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -1.3925   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    0.1697    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -2.0872    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -2.4912   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -1.3775    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -2.1853    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    0.8653    2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    1.3162    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    2.0752    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757   -0.8952    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.1797    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980    1.0124    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437   -1.3454    2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.5887    3.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -1.8004    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064    0.9002   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    2.1168   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    1.5340   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    2.3679   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -1.8928   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -0.6887   -2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -1.0924   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    1.7266   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    2.3222   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    0.8669   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    1.1547   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 25  1  0
 29 28  1  0
 13 12  1  0
  8  9  1  6
 25 24  1  0
 24 23  1  0
 15 13  1  0
 15 23  1  0
 30  8  1  0
 27 10  1  0
  4  5  1  0
 11 10  1  0
 10 46  1  1
 11 12  1  0
 13 14  1  1
 27 25  1  0
 25 26  1  6
 30  2  1  0
 30 70  1  1
  8  7  1  0
 15 16  1  0
 16 17  1  0
  7  6  1  0
  6  4  1  0
  4  2  1  0
 27 28  2  0
 17 18  2  0
 18 20  1  0
 20 22  1  0
 22 16  1  0
 10  8  1  0
 18 19  1  0
  2  1  1  6
 20 21  2  0
 30 29  1  0
 15 54  1  6
  2  3  1  0
 16 55  1  1
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 29 68  1  0
 29 69  1  0
 28 67  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
  7 41  1  0
  7 42  1  0
  6 39  1  0
  6 40  1  0
  4 37  1  6
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 24 62  1  0
 24 63  1  0
 23 60  1  0
 23 61  1  0
  5 38  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 17 56  1  0
 22 58  1  0
 22 59  1  0
 19 57  1  0
M  END


  Mrv1652306212101143D          

 70 74  0  0  0  0            999 V2000
   -4.7911   -0.0838   -2.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653    0.5275   -1.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8744    1.9954   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0848   -0.2293   -0.0287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9989    0.5324    1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -1.6132    0.2369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0019   -1.5426    0.5663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1494   -0.8486   -0.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9901   -1.8215   -1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -0.4830    0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0647   -1.6715    0.6677 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4969   -1.3538    1.1595 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0747   -0.0168    0.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6327    1.1194    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    0.0390    0.5114 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4846    0.2381    1.7876 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9664    0.3150    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.5159    2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   -0.6598    2.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -1.2759    3.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -2.0990    3.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -0.9162    2.8032 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8408    1.1872   -0.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4894    1.4279   -1.2193 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6203    0.2155   -0.8300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9982   -0.9309   -1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    0.3611   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    1.1504   -1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    1.2573   -2.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8117    0.5279   -0.9214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6078   -1.1543   -2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970    0.4015   -3.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8701    0.0458   -2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9702    2.0299   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263    2.5295   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353    2.5589   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523   -0.3305   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100    0.0620    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053   -2.0682    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -2.2779   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817   -1.0103    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -2.5632    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -2.1497   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -2.7408   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -1.3925   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    0.1697    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -2.0872    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -2.4912   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -1.3775    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -2.1853    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    0.8653    2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    1.3162    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    2.0752    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757   -0.8952    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.1797    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980    1.0124    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437   -1.3454    2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.5887    3.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -1.8004    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064    0.9002   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    2.1168   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    1.5340   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    2.3679   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -1.8928   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -0.6887   -2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -1.0924   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    1.7266   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    2.3222   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    0.8669   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    1.1547   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 25  1  0  0  0  0
 29 28  1  0  0  0  0
 13 12  1  0  0  0  0
  8  9  1  6  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 15 13  1  0  0  0  0
 15 23  1  0  0  0  0
 30  8  1  0  0  0  0
 27 10  1  0  0  0  0
  4  5  1  0  0  0  0
 11 10  1  0  0  0  0
 10 46  1  1  0  0  0
 11 12  1  0  0  0  0
 13 14  1  1  0  0  0
 27 25  1  0  0  0  0
 25 26  1  6  0  0  0
 30  2  1  0  0  0  0
 30 70  1  1  0  0  0
  8  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7  6  1  0  0  0  0
  6  4  1  0  0  0  0
  4  2  1  0  0  0  0
 27 28  2  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 16  1  0  0  0  0
 10  8  1  0  0  0  0
 18 19  1  0  0  0  0
  2  1  1  6  0  0  0
 20 21  2  0  0  0  0
 30 29  1  0  0  0  0
 15 54  1  6  0  0  0
  2  3  1  0  0  0  0
 16 55  1  1  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 28 67  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  4 37  1  6  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
  5 38  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 17 56  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 19 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041304

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])[C@]([H])(C([H])([H])C1=O)[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O3/c1-24(2)22-7-6-19-18(25(22,3)11-10-23(24)30)9-13-26(4)17(8-12-27(19,26)5)16-14-20(28)21(29)15-16/h6,14,16-18,22-23,28,30H,7-13,15H2,1-5H3/t16-,17+,18+,22+,23-,25-,26+,27-/m1/s1

> <INCHI_KEY>
WICFSLQGORBGEU-QJHMBCIOSA-N

> <FORMULA>
C27H40O3

> <MOLECULAR_WEIGHT>
412.614

> <EXACT_MASS>
412.297745148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
48.98884034717487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-2-hydroxy-4-[(1R,2R,5R,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]cyclopent-2-en-1-one

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
4.815975580999999

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.554178983383924

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.403210910383574

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068013148447929

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
122.11059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-2-hydroxy-4-[(1R,2R,5R,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 74  0  0  0  0  0  0  0  0999 V2000
   -4.7911   -0.0838   -2.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653    0.5275   -1.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8744    1.9954   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0848   -0.2293   -0.0287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9989    0.5324    1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -1.6132    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019   -1.5426    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -0.8486   -0.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9901   -1.8215   -1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -0.4830    0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0647   -1.6715    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969   -1.3538    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -0.0168    0.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6327    1.1194    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    0.0390    0.5114 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4846    0.2381    1.7876 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9664    0.3150    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.5159    2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   -0.6598    2.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -1.2759    3.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -2.0990    3.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -0.9162    2.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    1.1872   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    1.4279   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    0.2155   -0.8300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9982   -0.9309   -1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    0.3611   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    1.1504   -1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    1.2573   -2.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    0.5279   -0.9214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6078   -1.1543   -2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970    0.4015   -3.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8701    0.0458   -2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9702    2.0299   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263    2.5295   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353    2.5589   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523   -0.3305   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100    0.0620    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053   -2.0682    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -2.2779   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817   -1.0103    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -2.5632    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -2.1497   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -2.7408   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -1.3925   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    0.1697    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -2.0872    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -2.4912   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -1.3775    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -2.1853    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    0.8653    2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    1.3162    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    2.0752    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757   -0.8952    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.1797    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980    1.0124    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437   -1.3454    2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.5887    3.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -1.8004    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064    0.9002   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    2.1168   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    1.5340   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    2.3679   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -1.8928   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -0.6887   -2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -1.0924   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    1.7266   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    2.3222   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    0.8669   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    1.1547   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 25  1  0
 29 28  1  0
 13 12  1  0
  8  9  1  6
 25 24  1  0
 24 23  1  0
 15 13  1  0
 15 23  1  0
 30  8  1  0
 27 10  1  0
  4  5  1  0
 11 10  1  0
 10 46  1  1
 11 12  1  0
 13 14  1  1
 27 25  1  0
 25 26  1  6
 30  2  1  0
 30 70  1  1
  8  7  1  0
 15 16  1  0
 16 17  1  0
  7  6  1  0
  6  4  1  0
  4  2  1  0
 27 28  2  0
 17 18  2  0
 18 20  1  0
 20 22  1  0
 22 16  1  0
 10  8  1  0
 18 19  1  0
  2  1  1  6
 20 21  2  0
 30 29  1  0
 15 54  1  6
  2  3  1  0
 16 55  1  1
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 29 68  1  0
 29 69  1  0
 28 67  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
  7 41  1  0
  7 42  1  0
  6 39  1  0
  6 40  1  0
  4 37  1  6
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 24 62  1  0
 24 63  1  0
 23 60  1  0
 23 61  1  0
  5 38  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 17 56  1  0
 22 58  1  0
 22 59  1  0
 19 57  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.791  -0.084  -2.533  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.365   0.528  -1.182  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.874   1.995  -1.204  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.085  -0.229  -0.029  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.999   0.532   1.180  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.493  -1.613   0.237  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.002  -1.543   0.566  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.149  -0.849  -0.527  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.990  -1.821  -1.722  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.723  -0.483   0.064  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.065  -1.672   0.668  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.497  -1.354   1.159  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.075  -0.017   0.653  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.633   1.119   1.630  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.632   0.039   0.511  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.485   0.238   1.788  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.966   0.315   1.498  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.707  -0.516   2.228  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.058  -0.660   2.227  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.791  -1.276   3.089  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.187  -2.099   3.901  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.364  -0.916   2.803  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.841   1.187  -0.520  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.489   1.428  -1.219  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.620   0.216  -0.830  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.998  -0.931  -1.820  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.106   0.361  -0.913  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.497   1.150  -1.823  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.985   1.257  -2.005  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.812   0.528  -0.921  0.00  0.00           C+0
HETATM   31  H   UNK     0      -4.608  -1.154  -2.603  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.297   0.402  -3.380  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.870   0.046  -2.687  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.970   2.030  -1.215  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.526   2.530  -2.094  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.535   2.559  -0.327  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.152  -0.331  -0.260  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.510   0.062   1.860  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.005  -2.068   1.094  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.666  -2.278  -0.615  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.882  -1.010   1.519  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.640  -2.563   0.742  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.945  -2.150  -2.127  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.478  -2.741  -1.421  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.417  -1.393  -2.548  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.931   0.170   0.922  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.491  -2.087   1.517  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.132  -2.491  -0.054  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.502  -1.377   2.256  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.143  -2.185   0.850  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.893   0.865   2.664  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.561   1.316   1.623  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.119   2.075   1.409  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.976  -0.895   0.045  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.207   1.180   2.277  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.398   1.012   0.791  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.244  -1.345   2.900  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.866  -0.589   3.720  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.871  -1.800   2.394  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.606   0.900  -1.250  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.175   2.117  -0.046  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.623   1.534  -2.302  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.051   2.368  -0.863  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.551  -1.893  -1.562  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.657  -0.689  -2.835  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.078  -1.092  -1.896  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.099   1.727  -2.527  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.244   2.322  -2.011  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.217   0.867  -3.001  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.697   1.155  -0.020  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2   30    4    1    3                                             
CONECT    3    2   34   35   36                                             
CONECT    4    5    6    2   37                                             
CONECT    5    4   38                                                       
CONECT    6    7    4   39   40                                             
CONECT    7    8    6   41   42                                             
CONECT    8    9   30    7   10                                             
CONECT    9    8   43   44   45                                             
CONECT   10   27   11   46    8                                             
CONECT   11   10   12   47   48                                             
CONECT   12   13   11   49   50                                             
CONECT   13   25   12   15   14                                             
CONECT   14   13   51   52   53                                             
CONECT   15   13   23   16   54                                             
CONECT   16   15   17   22   55                                             
CONECT   17   16   18   56                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18   57                                                       
CONECT   20   18   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   16   58   59                                             
CONECT   23   24   15   60   61                                             
CONECT   24   25   23   62   63                                             
CONECT   25   13   24   27   26                                             
CONECT   26   25   64   65   66                                             
CONECT   27   10   25   28                                                  
CONECT   28   29   27   67                                                  
CONECT   29   28   30   68   69                                             
CONECT   30    8    2   70   29                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  148    0
END

RDKit          3D

70 74  0  0  0  0  0  0  0  0999 V2000
   -4.7911   -0.0838   -2.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653    0.5275   -1.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8744    1.9954   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0848   -0.2293   -0.0287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9989    0.5324    1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -1.6132    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019   -1.5426    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -0.8486   -0.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9901   -1.8215   -1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -0.4830    0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0647   -1.6715    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969   -1.3538    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -0.0168    0.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6327    1.1194    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    0.0390    0.5114 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4846    0.2381    1.7876 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9664    0.3150    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.5159    2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   -0.6598    2.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -1.2759    3.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -2.0990    3.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -0.9162    2.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    1.1872   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    1.4279   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    0.2155   -0.8300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9982   -0.9309   -1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    0.3611   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    1.1504   -1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    1.2573   -2.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    0.5279   -0.9214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6078   -1.1543   -2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970    0.4015   -3.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8701    0.0458   -2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9702    2.0299   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263    2.5295   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353    2.5589   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523   -0.3305   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100    0.0620    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053   -2.0682    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -2.2779   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817   -1.0103    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -2.5632    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -2.1497   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -2.7408   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -1.3925   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    0.1697    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -2.0872    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -2.4912   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -1.3775    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -2.1853    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    0.8653    2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    1.3162    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    2.0752    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757   -0.8952    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.1797    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980    1.0124    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437   -1.3454    2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.5887    3.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -1.8004    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064    0.9002   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    2.1168   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    1.5340   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    2.3679   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -1.8928   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -0.6887   -2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -1.0924   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    1.7266   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    2.3222   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    0.8669   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    1.1547   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 25  1  0
 29 28  1  0
 13 12  1  0
  8  9  1  6
 25 24  1  0
 24 23  1  0
 15 13  1  0
 15 23  1  0
 30  8  1  0
 27 10  1  0
  4  5  1  0
 11 10  1  0
 10 46  1  1
 11 12  1  0
 13 14  1  1
 27 25  1  0
 25 26  1  6
 30  2  1  0
 30 70  1  1
  8  7  1  0
 15 16  1  0
 16 17  1  0
  7  6  1  0
  6  4  1  0
  4  2  1  0
 27 28  2  0
 17 18  2  0
 18 20  1  0
 20 22  1  0
 22 16  1  0
 10  8  1  0
 18 19  1  0
  2  1  1  6
 20 21  2  0
 30 29  1  0
 15 54  1  6
  2  3  1  0
 16 55  1  1
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 29 68  1  0
 29 69  1  0
 28 67  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
  7 41  1  0
  7 42  1  0
  6 39  1  0
  6 40  1  0
  4 37  1  6
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 24 62  1  0
 24 63  1  0
 23 60  1  0
 23 61  1  0
  5 38  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 17 56  1  0
 22 58  1  0
 22 59  1  0
 19 57  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
3a,23-Dihydroxy-21,24-cyclo-25,26,27-trinor-5a-tirucalla-7,22-diene-24-one	Generator
3Α,23-dihydroxy-21,24-cyclo-25,26,27-trinor-5α-tirucalla-7,22-diene-24-one	Generator

Chemical Formula

C₂₇H₄₀O₃

Average Mass

412.6140 Da

Monoisotopic Mass

412.29775 Da

IUPAC Name

(4R)-2-hydroxy-4-[(1R,2R,5R,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]cyclopent-2-en-1-one

Traditional Name

(4R)-2-hydroxy-4-[(1R,2R,5R,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]cyclopent-2-en-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])[C@]([H])(C([H])([H])C1=O)[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H40O3/c1-24(2)22-7-6-19-18(25(22,3)11-10-23(24)30)9-13-26(4)17(8-12-27(19,26)5)16-14-20(28)21(29)15-16/h6,14,16-18,22-23,28,30H,7-13,15H2,1-5H3/t16-,17+,18+,22+,23-,25-,26+,27-/m1/s1

InChI Key

WICFSLQGORBGEU-QJHMBCIOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aphanamixis grandifolia	JEOL database	Wang, J.-S., et al, Tetrahedron Lett. 53, 1705 (2012)
Aphanamixis polystachya	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alpha-hydroxysteroids. These are steroids carrying a alpha-hydroxyl group at the 3-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

3-alpha-hydroxysteroids

Alternative Parents

Substituents

3-alpha-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-steroid
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.4	ALOGPS
logP	4.82	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	122.11 m³·mol⁻¹	ChemAxon
Polarizability	48.99 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57387536

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, J.-S., et al. (2012). Wang, J.-S., et al, Tetrahedron Lett. 53, 1705 (2012). Tetrahedron Lett.

Showing NP-Card for aphagranin B (NP0041304)

MOL for NP0041304 (aphagranin B)

3D MOL for NP0041304 (aphagranin B)

3D SDF for NP0041304 (aphagranin B)

3D-SDF for NP0041304 (aphagranin B)

PDB for NP0041304 (aphagranin B)

3D PDB for NP0041304 (aphagranin B)

SMILES for NP0041304 (aphagranin B)

INCHI for NP0041304 (aphagranin B)

Structure for NP0041304 (aphagranin B)

3D Structure for NP0041304 (aphagranin B)