NP-MRD: Showing NP-Card for Talaroketal B (NP0015182)

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Record Information

Version

2.0

Created at

2021-01-06 00:18:57 UTC

Updated at

2021-07-15 17:19:15 UTC

NP-MRD ID

NP0015182

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Talaroketal B

Provided By

NPAtlas

Description

Talaroketal B is found in Talaromyces stipitatus and Talaromyces stipitatus ATCC 10500. Based on a literature review very few articles have been published on (2S,3R,13S,14S,22S,23S,24R,27R,31S)-8,18-dihydroxy-14-methoxy-10,16,24-trimethyl-6,12,20-trioxo-5,21,26,28-tetraoxanonacyclo[13.13.2.1³,⁷.1³,¹³.0²,¹⁴.0¹⁹,³⁰.0²²,²⁹.0²³,²⁷.0¹¹,³²]Dotriaconta-1(29),7,9,11(32),15(30),16,18-heptaen-31-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107093D          

 76 84  0  0  0  0            999 V2000
   -2.2052    2.0162    2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    0.9321    2.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    0.7787    1.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5871    1.6863    1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    2.6197    2.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    2.5594    4.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    3.5724    2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.6246    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784    4.5844    1.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    2.6577    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    1.6772    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    0.4829   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702   -0.5528    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -1.7347   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -2.0441   -1.3568 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6099   -2.1715   -2.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   -2.1254   -3.4162 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7245   -1.2147   -2.6435 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9067   -2.0619   -2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -0.8709   -1.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0641    0.3743   -1.5842 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7743    1.5401   -1.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    2.5495   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    3.3978   -1.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -0.5655    1.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5216   -1.1712    0.6448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8729   -2.4774    1.2500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5759   -3.6202    0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -3.6590   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -4.7396   -1.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -2.3581   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -2.2951   -2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -3.4782   -3.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472   -1.0814   -3.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493    0.0869   -2.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    1.4089   -3.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0138   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -1.1933   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    1.2143   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    2.2737   -1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    1.1430    0.7626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5762   -0.0885    0.9984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9166   -0.4165    2.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772   -0.7366    2.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -1.0590    4.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200   -0.7277    1.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    3.0154    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    2.0667    4.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188    1.9878    2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    1.5796    4.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670    3.4254    4.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927    2.7517    4.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    4.3241    3.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    4.8183    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.9724   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896   -3.1866   -3.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -1.7462   -4.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.3420   -3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290   -1.6696   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -2.0428   -2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870   -3.1107   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -0.8633   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444    0.2037   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540   -1.2262    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -2.5560    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -2.4640    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -3.4579   -4.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -1.0410   -4.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    1.2658   -4.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    2.0630   -3.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    1.8631   -3.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    2.0935    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -0.0980    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -0.1572    4.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899   -1.5137    4.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.7610    4.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 25  3  1  0  0  0  0
 38 26  1  0  0  0  0
 41  3  1  0  0  0  0
 11  4  1  0  0  0  0
 21 12  1  0  0  0  0
 42 26  1  0  0  0  0
 23 10  1  0  0  0  0
 38 31  1  0  0  0  0
 20 15  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
  9 54  1  0  0  0  0
 15 55  1  1  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  6  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
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 36 71  1  0  0  0  0
 41 72  1  1  0  0  0
 42 73  1  6  0  0  0
 45 74  1  0  0  0  0
 45 75  1  0  0  0  0
 45 76  1  0  0  0  0
M  END

     RDKit          3D

 76 84  0  0  0  0  0  0  0  0999 V2000
   -2.2052    2.0162    2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    0.9321    2.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    0.7787    1.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5871    1.6863    1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    2.6197    2.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    2.5594    4.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    3.5724    2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.6246    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784    4.5844    1.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    2.6577    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    1.6772    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    0.4829   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702   -0.5528    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -1.7347   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -2.0441   -1.3568 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6099   -2.1715   -2.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   -2.1254   -3.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -1.2147   -2.6435 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9067   -2.0619   -2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -0.8709   -1.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0641    0.3743   -1.5842 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7743    1.5401   -1.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    2.5495   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    3.3978   -1.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -0.5655    1.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.8729   -2.4774    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -3.6202    0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7327   -4.7396   -1.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -2.3581   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7200   -3.4782   -3.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3663    1.4089   -3.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0138   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -1.1933   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    1.2143   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    2.2737   -1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    1.1430    0.7626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5762   -0.0885    0.9984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9166   -0.4165    2.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772   -0.7366    2.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -1.0590    4.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200   -0.7277    1.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0668   -0.3420   -3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290   -1.6696   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -2.0428   -2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870   -3.1107   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -0.8633   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444    0.2037   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540   -1.2262    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -2.5560    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -2.4640    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -3.4579   -4.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -1.0410   -4.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    1.2658   -4.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    2.0630   -3.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    1.8631   -3.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    2.0935    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -0.0980    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -0.1572    4.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899   -1.5137    4.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.7610    4.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 13 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 25  3  1  0
 38 26  1  0
 41  3  1  0
 11  4  1  0
 21 12  1  0
 42 26  1  0
 23 10  1  0
 38 31  1  0
 20 15  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  6 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  9 54  1  0
 15 55  1  1
 17 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  1
 21 63  1  6
 25 64  1  1
 27 65  1  0
 27 66  1  0
 33 67  1  0
 34 68  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
 41 72  1  1
 42 73  1  6
 45 74  1  0
 45 75  1  0
 45 76  1  0
M  END


  Mrv1652307042107093D          

 76 84  0  0  0  0            999 V2000
   -2.2052    2.0162    2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    0.9321    2.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    0.7787    1.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5871    1.6863    1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    2.6197    2.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    2.5594    4.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    3.5724    2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.6246    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784    4.5844    1.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    2.6577    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    1.6772    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    0.4829   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702   -0.5528    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -1.7347   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -2.0441   -1.3568 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6099   -2.1715   -2.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   -2.1254   -3.4162 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7245   -1.2147   -2.6435 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9067   -2.0619   -2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -0.8709   -1.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0641    0.3743   -1.5842 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7743    1.5401   -1.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    2.5495   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    3.3978   -1.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -0.5655    1.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5216   -1.1712    0.6448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8729   -2.4774    1.2500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5759   -3.6202    0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -3.6590   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -4.7396   -1.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -2.3581   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -2.2951   -2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -3.4782   -3.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472   -1.0814   -3.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493    0.0869   -2.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    1.4089   -3.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0138   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -1.1933   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    1.2143   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    2.2737   -1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    1.1430    0.7626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5762   -0.0885    0.9984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9166   -0.4165    2.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772   -0.7366    2.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -1.0590    4.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200   -0.7277    1.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    3.0154    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    2.0667    4.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188    1.9878    2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    1.5796    4.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670    3.4254    4.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927    2.7517    4.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    4.3241    3.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    4.8183    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.9724   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896   -3.1866   -3.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -1.7462   -4.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.3420   -3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290   -1.6696   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -2.0428   -2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870   -3.1107   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -0.8633   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444    0.2037   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540   -1.2262    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -2.5560    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -2.4640    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -3.4579   -4.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -1.0410   -4.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    1.2658   -4.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    2.0630   -3.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    1.8631   -3.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    2.0935    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -0.0980    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -0.1572    4.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899   -1.5137    4.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.7610    4.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 25  3  1  0  0  0  0
 38 26  1  0  0  0  0
 41  3  1  0  0  0  0
 11  4  1  0  0  0  0
 21 12  1  0  0  0  0
 42 26  1  0  0  0  0
 23 10  1  0  0  0  0
 38 31  1  0  0  0  0
 20 15  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
  9 54  1  0  0  0  0
 15 55  1  1  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  6  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  1  0  0  0
 21 63  1  6  0  0  0
 25 64  1  1  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 41 72  1  1  0  0  0
 42 73  1  6  0  0  0
 45 74  1  0  0  0  0
 45 75  1  0  0  0  0
 45 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015182

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C2C3=C1C(=O)O[C@]1([H])C3=C(O[C@@]3([H])OC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]13[H])[C@@]1([H])[C@]2(OC([H])([H])[H])[C@@]2([H])C(=O)C3=C4C(C(=O)OC([H])([H])[C@@]14[C@@]2([H])OC(=O)C([H])([H])[H])=C(O[H])C([H])=C3C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H30O12/c1-10-6-15(37)19-23-16(10)25(38)24-29(44-13(4)35)33(23,9-43-30(19)39)28-27-21-20-18(14(36)7-11(2)22(20)34(24,28)41-5)31(40)45-26(21)17-12(3)8-42-32(17)46-27/h6-7,12,17,24,26,28-29,32,36-37H,8-9H2,1-5H3/t12-,17-,24-,26-,28+,29-,32+,33-,34+/m0/s1

> <INCHI_KEY>
SVOQJMLNJOHGBN-NPZFWSCHSA-N

> <FORMULA>
C34H30O12

> <MOLECULAR_WEIGHT>
630.602

> <EXACT_MASS>
630.173726406

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
60.881592115694716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,13S,14S,22S,23S,24R,27R,31S)-8,18-dihydroxy-14-methoxy-10,16,24-trimethyl-6,12,20-trioxo-5,21,26,28-tetraoxanonacyclo[13.13.2.1^{3,7}.1^{3,13}.0^{2,14}.0^{19,30}.0^{22,29}.0^{23,27}.0^{11,32}]dotriaconta-1(29),7,9,11(32),15(30),16,18-heptaen-31-yl acetate

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.642018858666666

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.59663671360226

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.015563997713297

> <JCHEM_PKA_STRONGEST_BASIC>
-3.908076720294336

> <JCHEM_POLAR_SURFACE_AREA>
164.11999999999998

> <JCHEM_REFRACTIVITY>
157.6314

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,13S,14S,22S,23S,24R,27R,31S)-8,18-dihydroxy-14-methoxy-10,16,24-trimethyl-6,12,20-trioxo-5,21,26,28-tetraoxanonacyclo[13.13.2.1^{3,7}.1^{3,13}.0^{2,14}.0^{19,30}.0^{22,29}.0^{23,27}.0^{11,32}]dotriaconta-1(29),7,9,11(32),15(30),16,18-heptaen-31-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 84  0  0  0  0  0  0  0  0999 V2000
   -2.2052    2.0162    2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    0.9321    2.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    0.7787    1.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5871    1.6863    1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    2.6197    2.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    2.5594    4.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    3.5724    2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.6246    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784    4.5844    1.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    2.6577    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    1.6772    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    0.4829   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702   -0.5528    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -1.7347   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -2.0441   -1.3568 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6099   -2.1715   -2.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   -2.1254   -3.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -1.2147   -2.6435 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9067   -2.0619   -2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -0.8709   -1.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0641    0.3743   -1.5842 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7743    1.5401   -1.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    2.5495   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    3.3978   -1.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -0.5655    1.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5216   -1.1712    0.6448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8729   -2.4774    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -3.6202    0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -3.6590   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -4.7396   -1.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -2.3581   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -2.2951   -2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4493    0.0869   -2.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    1.4089   -3.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0138   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -1.1933   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    1.2143   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    2.2737   -1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    1.1430    0.7626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5762   -0.0885    0.9984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9166   -0.4165    2.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772   -0.7366    2.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -1.0590    4.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200   -0.7277    1.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    3.0154    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    2.0667    4.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188    1.9878    2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    1.5796    4.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670    3.4254    4.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927    2.7517    4.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    4.3241    3.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    4.8183    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.9724   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896   -3.1866   -3.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -1.7462   -4.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.3420   -3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290   -1.6696   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -2.0428   -2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870   -3.1107   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -0.8633   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444    0.2037   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540   -1.2262    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -2.5560    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -2.4640    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -3.4579   -4.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -1.0410   -4.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    1.2658   -4.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    2.0630   -3.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    1.8631   -3.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    2.0935    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -0.0980    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -0.1572    4.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899   -1.5137    4.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.7610    4.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 13 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 25  3  1  0
 38 26  1  0
 41  3  1  0
 11  4  1  0
 21 12  1  0
 42 26  1  0
 23 10  1  0
 38 31  1  0
 20 15  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  6 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  9 54  1  0
 15 55  1  1
 17 56  1  0
 17 57  1  0
 18 58  1  6
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 19 61  1  0
 20 62  1  1
 21 63  1  6
 25 64  1  1
 27 65  1  0
 27 66  1  0
 33 67  1  0
 34 68  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
 41 72  1  1
 42 73  1  6
 45 74  1  0
 45 75  1  0
 45 76  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      -2.205   2.016   2.962  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.384   0.932   2.920  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.577   0.779   1.798  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.587   1.686   1.738  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.831   2.620   2.715  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.313   2.559   4.112  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.809   3.572   2.450  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.554   3.625   1.265  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.478   4.584   1.085  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.284   2.658   0.326  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.308   1.677   0.547  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   0.483  -0.299  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.670  -0.553   0.129  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.883  -1.735  -0.557  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.970  -2.044  -1.357  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.610  -2.172  -2.723  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.814  -2.125  -3.416  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.724  -1.215  -2.644  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.907  -2.062  -2.164  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.918  -0.871  -1.442  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.064   0.374  -1.584  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.774   1.540  -1.883  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.013   2.550  -0.938  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.902   3.398  -1.202  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.285  -0.566   1.285  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.522  -1.171   0.645  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.873  -2.477   1.250  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.576  -3.620   0.527  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.641  -3.659  -0.845  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.733  -4.740  -1.498  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.600  -2.358  -1.545  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.621  -2.295  -2.919  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.720  -3.478  -3.644  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.547  -1.081  -3.598  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.449   0.087  -2.862  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.366   1.409  -3.534  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.429   0.014  -1.477  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.504  -1.193  -0.818  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.342   1.214  -0.628  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.948   2.274  -1.226  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.692   1.143   0.763  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.576  -0.089   0.998  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.917  -0.417   2.286  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.177  -0.737   2.773  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.312  -1.059   4.205  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.120  -0.728   1.949  0.00  0.00           O+0
HETATM   47  H   UNK     0      -1.826   3.015   2.788  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.487   2.067   4.109  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.219   1.988   2.553  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.063   1.580   4.495  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.267   3.425   4.438  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.293   2.752   4.730  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.004   4.324   3.219  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.089   4.818   0.384  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.493  -2.972  -1.028  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.190  -3.187  -3.446  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.712  -1.746  -4.438  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.067  -0.342  -3.226  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.229  -1.670  -1.171  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.742  -2.043  -2.892  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.587  -3.111  -1.993  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.501  -0.863  -0.498  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.344   0.204  -2.389  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.054  -1.226   2.097  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.270  -2.556   2.209  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.927  -2.464   1.623  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.738  -3.458  -4.646  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.565  -1.041  -4.678  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.604   1.266  -4.632  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.189   2.063  -3.179  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.361   1.863  -3.437  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.180   2.094   1.022  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.415  -0.098   0.273  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.170  -0.157   4.855  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.290  -1.514   4.457  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.494  -1.761   4.478  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   25   41                                             
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   50   51   52                                             
CONECT    7    5    8   53                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   54                                                       
CONECT   10    8   11   23                                                  
CONECT   11   10   12    4                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20   55                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   56   57                                             
CONECT   18   17   19   20   58                                             
CONECT   19   18   59   60   61                                             
CONECT   20   18   21   15   62                                             
CONECT   21   20   22   12   63                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   10                                                  
CONECT   24   23                                                            
CONECT   25   13   26    3   64                                             
CONECT   26   25   27   38   42                                             
CONECT   27   26   28   65   66                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   38                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   67                                                       
CONECT   34   32   35   68                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   69   70   71                                             
CONECT   37   35   38   39                                                  
CONECT   38   37   26   31                                                  
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42    3   72                                             
CONECT   42   41   43   26   73                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   74   75   76                                             
CONECT   46   44                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    9                                                            
CONECT   55   15                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   25                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
CONECT   69   36                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   41                                                            
CONECT   73   42                                                            
CONECT   74   45                                                            
CONECT   75   45                                                            
CONECT   76   45                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  168    0
END

RDKit          3D

76 84  0  0  0  0  0  0  0  0999 V2000
   -2.2052    2.0162    2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    0.9321    2.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    0.7787    1.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5871    1.6863    1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    2.6197    2.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    2.5594    4.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    3.5724    2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.6246    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784    4.5844    1.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    2.6577    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    1.6772    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342    0.4829   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702   -0.5528    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -1.7347   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -2.0441   -1.3568 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6099   -2.1715   -2.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   -2.1254   -3.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -1.2147   -2.6435 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9067   -2.0619   -2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -0.8709   -1.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0641    0.3743   -1.5842 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7743    1.5401   -1.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    2.5495   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    3.3978   -1.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -0.5655    1.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5216   -1.1712    0.6448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8729   -2.4774    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -3.6202    0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -3.6590   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -4.7396   -1.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -2.3581   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -2.2951   -2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -3.4782   -3.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472   -1.0814   -3.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493    0.0869   -2.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    1.4089   -3.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0138   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -1.1933   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    1.2143   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    2.2737   -1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    1.1430    0.7626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5762   -0.0885    0.9984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9166   -0.4165    2.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772   -0.7366    2.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -1.0590    4.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200   -0.7277    1.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    3.0154    2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    2.0667    4.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188    1.9878    2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    1.5796    4.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670    3.4254    4.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927    2.7517    4.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    4.3241    3.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    4.8183    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.9724   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896   -3.1866   -3.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -1.7462   -4.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.3420   -3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290   -1.6696   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -2.0428   -2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870   -3.1107   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -0.8633   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444    0.2037   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540   -1.2262    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -2.5560    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -2.4640    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -3.4579   -4.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -1.0410   -4.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    1.2658   -4.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    2.0630   -3.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    1.8631   -3.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    2.0935    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -0.0980    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -0.1572    4.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899   -1.5137    4.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.7610    4.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 13 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 25  3  1  0
 38 26  1  0
 41  3  1  0
 11  4  1  0
 21 12  1  0
 42 26  1  0
 23 10  1  0
 38 31  1  0
 20 15  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  6 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  9 54  1  0
 15 55  1  1
 17 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  1
 21 63  1  6
 25 64  1  1
 27 65  1  0
 27 66  1  0
 33 67  1  0
 34 68  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
 41 72  1  1
 42 73  1  6
 45 74  1  0
 45 75  1  0
 45 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3R,13S,14S,22S,23S,24R,27R,31S)-8,18-Dihydroxy-14-methoxy-10,16,24-trimethyl-6,12,20-trioxo-5,21,26,28-tetraoxanonacyclo[13.13.2.1,.1,.0,.0,.0,.0,.0,]dotriaconta-1(29),7,9,11(32),15(30),16,18-heptaen-31-yl acetic acid	Generator

Chemical Formula

C₃₄H₃₀O₁₂

Average Mass

630.6020 Da

Monoisotopic Mass

630.17373 Da

IUPAC Name

(2S,3R,13S,14S,22S,23S,24R,27R,31S)-8,18-dihydroxy-14-methoxy-10,16,24-trimethyl-6,12,20-trioxo-5,21,26,28-tetraoxanonacyclo[13.13.2.1^{3,7}.1^{3,13}.0^{2,14}.0^{19,30}.0^{22,29}.0^{23,27}.0^{11,32}]dotriaconta-1(29),7,9,11(32),15(30),16,18-heptaen-31-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@]12[C@@H]3[C@H](OC(C)=O)[C@]4(COC(=O)C5=C(O)C=C(C)C(C3=O)=C45)[C@H]1C1=C3[C@@H](OC(=O)C4=C(O)C=C(C)C2=C34)[C@@H]2[C@@H](C)CO[C@@H]2O1

InChI Identifier

InChI=1S/C34H30O12/c1-10-6-15(37)19-23-16(10)25(38)24-29(44-13(4)35)33(23,9-43-30(19)39)28-27-21-20-18(14(36)7-11(2)22(20)34(24,28)41-5)31(40)45-26(21)17-12(3)8-42-32(17)46-27/h6-7,12,17,24,26,28-29,32,36-37H,8-9H2,1-5H3/t12-,17-,24-,26-,28+,29-,32+,33-,34+/m0/s1

InChI Key

SVOQJMLNJOHGBN-NPZFWSCHSA-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
Talaromyces stipitatus	LOTUS Database	35616633
Talaromyces stipitatus ATCC 10500	NPAtlas	26837531

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	3.27	ALOGPS
logP	3.64	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.02	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	164.12 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	157.63 m³·mol⁻¹	ChemAxon
Polarizability	60.88 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014512

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587130

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Talaroketal B (NP0015182)

MOL for NP0015182 (Talaroketal B)

3D MOL for NP0015182 (Talaroketal B)

3D SDF for NP0015182 (Talaroketal B)

3D-SDF for NP0015182 (Talaroketal B)

PDB for NP0015182 (Talaroketal B)

3D PDB for NP0015182 (Talaroketal B)

SMILES for NP0015182 (Talaroketal B)

INCHI for NP0015182 (Talaroketal B)

Structure for NP0015182 (Talaroketal B)

3D Structure for NP0015182 (Talaroketal B)