NP-MRD: Showing NP-Card for Roridin R (NP0006628)

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Record Information

Version

2.0

Created at

2020-12-09 03:35:22 UTC

Updated at

2021-07-15 16:55:20 UTC

NP-MRD ID

NP0006628

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Roridin R

Provided By

NPAtlas

Description

Roridin R is found in Myrothecium and Paramyrothecium roridum. Roridin R was first documented in 2006 (PMID: 17080680). Based on a literature review very few articles have been published on (1'R,2S,3'R,8'R,12'S,13'R,19'Z,21'Z,25'R,26'S)-12'-hydroxy-5',13',17',26'-tetramethyl-2',10',16',24',29'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.1¹⁵,¹⁸.0³,⁸.0⁸,²⁶]Nonacosane]-4',19',21'-triene-11',23'-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119063D          

 76 81  0  0  0  0            999 V2000
   -6.1146   -1.7880   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865   -1.5397   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799   -0.5793   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -0.3905   -1.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6533    0.7144   -2.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    1.9125   -1.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0688    2.2521   -1.6785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5392    1.6539   -0.3652 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1539    2.5993    0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    3.3488    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    4.0520    2.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    3.5029    1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    3.7527    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    3.4373   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    2.2438   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795    1.0104    0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9523   -0.1114   -0.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -0.9683   -0.2106 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2170   -1.9756    0.7039 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3218   -2.8218   -0.1618 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1840   -3.9612   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -3.3673    0.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3072   -4.0616   -0.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -2.1933    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347   -2.2358    2.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -1.1395    0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.1781   -0.5950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9907   -0.4182   -0.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6974   -1.2636    0.7275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6048   -2.3203    0.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7023    0.9765    0.2581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5402    0.9646    1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.8217   -0.2192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1468    1.8958    0.2804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2601    2.9358    0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -0.2582    0.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    1.0659    0.4773 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2873    1.6618   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7211   -1.6895   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4720   -1.0129    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3357   -2.7870    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347    0.0332   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -1.2672   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    2.7361   -2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    3.3408   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612    1.8242   -2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.8451   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    3.4070    2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    4.2395    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    4.2165   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    2.0807   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    1.0287    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -1.4880   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -1.3999    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670   -2.5942    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -2.1825   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818   -4.1261   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -4.8696   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -3.5941   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -4.0744    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -4.0386   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -0.9277   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -2.2465   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -1.7910    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -0.6269    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927   -2.9072   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   -2.9520    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    0.0407    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    1.1548    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    1.7963    2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435    1.4958    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    2.1569   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    1.6557    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645    1.1052   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    1.4703   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    2.7174   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30  2  1  0  0  0  0
 33 35  1  1  0  0  0
 28  4  1  0  0  0  0
 33  6  1  0  0  0  0
 31  8  1  0  0  0  0
 37 16  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  6  0  0  0
  6 44  1  6  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  6  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  1  0  0  0
 18 53  1  6  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  6  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  1  0  0  0
 23 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 37 73  1  1  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  END

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
   -6.1146   -1.7880   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865   -1.5397   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799   -0.5793   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -0.3905   -1.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6533    0.7144   -2.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    1.9125   -1.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0688    2.2521   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    1.6539   -0.3652 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1539    2.5993    0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    3.3488    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    4.0520    2.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    3.5029    1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    3.7527    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    3.4373   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    2.2438   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795    1.0104    0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9523   -0.1114   -0.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -0.9683   -0.2106 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2170   -1.9756    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -2.8218   -0.1618 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1840   -3.9612   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -3.3673    0.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3072   -4.0616   -0.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -2.1933    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347   -2.2358    2.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -1.1395    0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.1781   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -0.4182   -0.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6974   -1.2636    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -2.3203    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023    0.9765    0.2581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5402    0.9646    1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.8217   -0.2192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1468    1.8958    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    2.9358    0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -0.2582    0.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    1.0659    0.4773 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2873    1.6618   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7211   -1.6895   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4720   -1.0129    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3357   -2.7870    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347    0.0332   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -1.2672   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    2.7361   -2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    3.3408   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612    1.8242   -2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.8451   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    3.4070    2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    4.2395    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    4.2165   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    2.0807   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4876   -1.4880   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9670   -2.5942    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -2.1825   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818   -4.1261   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -4.8696   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -3.5941   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -4.0744    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -4.0386   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -0.9277   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -2.2465   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -1.7910    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -0.6269    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927   -2.9072   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   -2.9520    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    0.0407    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    1.1548    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    1.7963    2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435    1.4958    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    2.1569   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    1.6557    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645    1.1052   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    1.4703   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    2.7174   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 28 27  1  6
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 34 35  1  0
 18 36  1  0
 36 37  1  0
 37 38  1  0
 30  2  1  0
 33 35  1  1
 28  4  1  0
 33  6  1  0
 31  8  1  0
 37 16  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  6
  6 44  1  6
  7 45  1  0
  7 46  1  0
  8 47  1  6
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  1
 18 53  1  6
 19 54  1  0
 19 55  1  0
 20 56  1  6
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  1
 23 61  1  0
 27 62  1  0
 27 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 34 71  1  0
 34 72  1  0
 37 73  1  1
 38 74  1  0
 38 75  1  0
 38 76  1  0
M  END


  Mrv1652307012119063D          

 76 81  0  0  0  0            999 V2000
   -6.1146   -1.7880   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865   -1.5397   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799   -0.5793   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -0.3905   -1.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6533    0.7144   -2.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    1.9125   -1.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0688    2.2521   -1.6785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5392    1.6539   -0.3652 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1539    2.5993    0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    3.3488    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    4.0520    2.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    3.5029    1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    3.7527    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    3.4373   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    2.2438   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795    1.0104    0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9523   -0.1114   -0.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -0.9683   -0.2106 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2170   -1.9756    0.7039 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3218   -2.8218   -0.1618 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1840   -3.9612   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -3.3673    0.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3072   -4.0616   -0.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -2.1933    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347   -2.2358    2.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -1.1395    0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.1781   -0.5950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9907   -0.4182   -0.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6974   -1.2636    0.7275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6048   -2.3203    0.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7023    0.9765    0.2581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5402    0.9646    1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.8217   -0.2192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1468    1.8958    0.2804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2601    2.9358    0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -0.2582    0.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    1.0659    0.4773 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2873    1.6618   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7211   -1.6895   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4720   -1.0129    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3357   -2.7870    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347    0.0332   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -1.2672   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    2.7361   -2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    3.3408   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612    1.8242   -2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.8451   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    3.4070    2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    4.2395    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    4.2165   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    2.0807   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    1.0287    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -1.4880   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -1.3999    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670   -2.5942    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -2.1825   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818   -4.1261   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -4.8696   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -3.5941   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -4.0744    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -4.0386   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -0.9277   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -2.2465   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -1.7910    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -0.6269    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927   -2.9072   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   -2.9520    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    0.0407    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    1.1548    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    1.7963    2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435    1.4958    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    2.1569   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    1.6557    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645    1.1052   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    1.4703   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    2.7174   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30  2  1  0  0  0  0
 33 35  1  1  0  0  0
 28  4  1  0  0  0  0
 33  6  1  0  0  0  0
 31  8  1  0  0  0  0
 37 16  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  6  0  0  0
  6 44  1  6  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  6  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  1  0  0  0
 18 53  1  6  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  6  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  1  0  0  0
 23 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 37 73  1  1  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006628

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=O)OC([H])([H])[C@]23C([H])([H])C([H])([H])C(=C([H])[C@@]2([H])O[C@]2([H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]4([H])O[C@@]([H])(O[C@@]4([H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@@]21OC1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O9/c1-16-9-10-28-14-33-26(32)25(31)17(2)12-24-35-18(3)19(36-24)7-5-6-8-23(30)38-20-13-22(37-21(28)11-16)29(15-34-29)27(20,28)4/h5-8,11,17-22,24-25,31H,9-10,12-15H2,1-4H3/b7-5-,8-6-/t17-,18+,19-,20-,21-,22-,24-,25+,27-,28-,29+/m1/s1

> <INCHI_KEY>
IDKGOOSUZDQUOK-CNKICRAXSA-N

> <FORMULA>
C29H38O9

> <MOLECULAR_WEIGHT>
530.614

> <EXACT_MASS>
530.251582804

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.99201356004991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2S,3'R,8'R,12'S,13'R,15'R,17'S,18'R,19'Z,21'Z,25'R,26'S)-12'-hydroxy-5',13',17',26'-tetramethyl-2',10',16',24',29'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.1^{15,18}.0^{3,8}.0^{8,26}]nonacosane]-4',19',21'-triene-11',23'-dione

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.853623423666665

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.472818905034927

> <JCHEM_PKA_STRONGEST_BASIC>
-3.688390668488774

> <JCHEM_POLAR_SURFACE_AREA>
113.05000000000001

> <JCHEM_REFRACTIVITY>
136.6399

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,3'R,8'R,12'S,13'R,15'R,17'S,18'R,19'Z,21'Z,25'R,26'S)-12'-hydroxy-5',13',17',26'-tetramethyl-2',10',16',24',29'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.1^{15,18}.0^{3,8}.0^{8,26}]nonacosane]-4',19',21'-triene-11',23'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
   -6.1146   -1.7880   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865   -1.5397   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799   -0.5793   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -0.3905   -1.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6533    0.7144   -2.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    1.9125   -1.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0688    2.2521   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    1.6539   -0.3652 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1539    2.5993    0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    3.3488    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    4.0520    2.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    3.5029    1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    3.7527    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    3.4373   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    2.2438   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795    1.0104    0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9523   -0.1114   -0.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -0.9683   -0.2106 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2170   -1.9756    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -2.8218   -0.1618 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1840   -3.9612   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -3.3673    0.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3072   -4.0616   -0.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -2.1933    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347   -2.2358    2.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -1.1395    0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.1781   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -0.4182   -0.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6974   -1.2636    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -2.3203    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023    0.9765    0.2581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5402    0.9646    1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.8217   -0.2192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1468    1.8958    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    2.9358    0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -0.2582    0.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    1.0659    0.4773 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2873    1.6618   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7211   -1.6895   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4720   -1.0129    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3357   -2.7870    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347    0.0332   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -1.2672   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    2.7361   -2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    3.3408   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612    1.8242   -2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.8451   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    3.4070    2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    4.2395    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    4.2165   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    2.0807   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    1.0287    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -1.4880   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -1.3999    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670   -2.5942    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -2.1825   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818   -4.1261   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -4.8696   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -3.5941   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -4.0744    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -4.0386   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -0.9277   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -2.2465   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -1.7910    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -0.6269    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927   -2.9072   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   -2.9520    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    0.0407    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    1.1548    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    1.7963    2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435    1.4958    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    2.1569   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    1.6557    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645    1.1052   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    1.4703   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    2.7174   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 28 27  1  6
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 34 35  1  0
 18 36  1  0
 36 37  1  0
 37 38  1  0
 30  2  1  0
 33 35  1  1
 28  4  1  0
 33  6  1  0
 31  8  1  0
 37 16  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  6
  6 44  1  6
  7 45  1  0
  7 46  1  0
  8 47  1  6
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  1
 18 53  1  6
 19 54  1  0
 19 55  1  0
 20 56  1  6
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  1
 23 61  1  0
 27 62  1  0
 27 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 34 71  1  0
 34 72  1  0
 37 73  1  1
 38 74  1  0
 38 75  1  0
 38 76  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.115  -1.788  -0.330  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.686  -1.540  -0.554  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.280  -0.579  -1.361  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.820  -0.391  -1.537  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.653   0.714  -2.346  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.566   1.913  -1.692  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.069   2.252  -1.679  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.539   1.654  -0.365  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.154   2.599   0.263  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.426   3.349   1.313  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.439   4.052   2.007  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.800   3.503   1.869  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.869   3.753   1.139  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.959   3.437  -0.274  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.720   2.244  -0.785  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.979   1.010   0.039  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.952  -0.111  -0.725  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.893  -0.968  -0.211  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.217  -1.976   0.704  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.322  -2.822  -0.162  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.184  -3.961  -0.706  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.149  -3.367   0.644  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.307  -4.062  -0.186  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.533  -2.193   1.308  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.435  -2.236   2.577  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.110  -1.139   0.527  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.702  -1.178  -0.595  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.991  -0.418  -0.314  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.697  -1.264   0.728  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.605  -2.320   0.101  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.702   0.977   0.258  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.540   0.965   1.738  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.857   1.822  -0.219  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.147   1.896   0.280  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.260   2.936   0.450  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.783  -0.258   0.567  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.452   1.066   0.477  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.287   1.662  -0.661  0.00  0.00           C+0
HETATM   39  H   UNK     0      -6.721  -1.690  -1.263  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.472  -1.013   0.408  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.336  -2.787   0.087  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.035   0.033  -1.862  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.503  -1.267  -2.182  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.124   2.736  -2.176  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.918   3.341  -1.720  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.561   1.824  -2.565  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.182   0.845  -0.692  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.948   3.407   2.959  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.742   4.239   1.626  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.252   4.216  -1.010  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.339   2.081  -1.781  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.309   1.029   0.894  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.488  -1.488  -0.994  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.671  -1.400   1.469  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.967  -2.594   1.242  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.958  -2.183  -0.992  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.082  -4.126  -0.069  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.571  -4.870  -0.828  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.585  -3.594  -1.684  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.595  -4.074   1.377  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.610  -4.039  -1.133  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.241  -0.928  -1.557  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.043  -2.247  -0.737  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.025  -1.791   1.401  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.432  -0.627   1.308  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.093  -2.907  -0.666  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.959  -2.952   0.914  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.782   0.041   2.258  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.458   1.155   1.973  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.101   1.796   2.211  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.543   1.496   1.244  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.004   2.157  -0.408  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.575   1.656   1.383  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.264   1.105  -0.677  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.820   1.470  -1.640  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.527   2.717  -0.485  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   30                                                  
CONECT    3    2    4   42                                                  
CONECT    4    3    5   28   43                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   33   44                                             
CONECT    7    6    8   45   46                                             
CONECT    8    7    9   31   47                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   48                                                  
CONECT   13   12   14   49                                                  
CONECT   14   13   15   50                                                  
CONECT   15   14   16   51                                                  
CONECT   16   15   17   37   52                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   36   53                                             
CONECT   19   18   20   54   55                                             
CONECT   20   19   21   22   56                                             
CONECT   21   20   57   58   59                                             
CONECT   22   20   23   24   60                                             
CONECT   23   22   61                                                       
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   62   63                                             
CONECT   28   27   29   31    4                                             
CONECT   29   28   30   64   65                                             
CONECT   30   29    2   66   67                                             
CONECT   31   28   32   33    8                                             
CONECT   32   31   68   69   70                                             
CONECT   33   31   34   35    6                                             
CONECT   34   33   35   71   72                                             
CONECT   35   34   33                                                       
CONECT   36   18   37                                                       
CONECT   37   36   38   16   73                                             
CONECT   38   37   74   75   76                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

RDKit          3D

76 81  0  0  0  0  0  0  0  0999 V2000
   -6.1146   -1.7880   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865   -1.5397   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799   -0.5793   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -0.3905   -1.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6533    0.7144   -2.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    1.9125   -1.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0688    2.2521   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    1.6539   -0.3652 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1539    2.5993    0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    3.3488    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    4.0520    2.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    3.5029    1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    3.7527    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    3.4373   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    2.2438   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795    1.0104    0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9523   -0.1114   -0.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -0.9683   -0.2106 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2170   -1.9756    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -2.8218   -0.1618 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1840   -3.9612   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -3.3673    0.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3072   -4.0616   -0.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -2.1933    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347   -2.2358    2.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -1.1395    0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.1781   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -0.4182   -0.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6974   -1.2636    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -2.3203    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023    0.9765    0.2581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5402    0.9646    1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.8217   -0.2192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1468    1.8958    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    2.9358    0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -0.2582    0.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    1.0659    0.4773 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2873    1.6618   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7211   -1.6895   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3357   -2.7870    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347    0.0332   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -1.2672   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    2.7361   -2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    3.3408   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612    1.8242   -2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.8451   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    3.4070    2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    4.2395    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    4.2165   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    2.0807   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    1.0287    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -1.4880   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -1.3999    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670   -2.5942    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -2.1825   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818   -4.1261   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -4.8696   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -3.5941   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -4.0744    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -4.0386   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -0.9277   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -2.2465   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -1.7910    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -0.6269    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927   -2.9072   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   -2.9520    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    0.0407    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    1.1548    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    1.7963    2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435    1.4958    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    2.1569   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    1.6557    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645    1.1052   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    1.4703   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    2.7174   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
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 24 26  1  0
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 31 33  1  0
 33 34  1  0
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 18 36  1  0
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 37 38  1  0
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 37 16  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  6
  6 44  1  6
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  7 46  1  0
  8 47  1  6
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 38 74  1  0
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 38 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈O₉

Average Mass

530.6140 Da

Monoisotopic Mass

530.25158 Da

IUPAC Name

(1'R,2S,3'R,8'R,12'S,13'R,15'R,17'S,18'R,19'Z,21'Z,25'R,26'S)-12'-hydroxy-5',13',17',26'-tetramethyl-2',10',16',24',29'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.1^{15,18}.0^{3,8}.0^{8,26}]nonacosane]-4',19',21'-triene-11',23'-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC2C[C@@H](C)[C@H](O)C(=O)OC[C@]34CCC(C)=C[C@H]3O[C@@H]3C[C@@H](OC(=O)\C=C/C=C\C1O2)[C@@]4(C)[C@]31CO1

InChI Identifier

InChI=1S/C29H38O9/c1-16-9-10-28-14-33-26(32)25(31)17(2)12-24-35-18(3)19(36-24)7-5-6-8-23(30)38-20-13-22(37-21(28)11-16)29(15-34-29)27(20,28)4/h5-8,11,17-22,24-25,31H,9-10,12-15H2,1-4H3/b7-5-,8-6-/t17-,18?,19?,20-,21-,22-,24?,25+,27-,28-,29+/m1/s1

InChI Key

IDKGOOSUZDQUOK-CNKICRAXSA-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
Myrothecium	NPAtlas	17080680
Myrothecium roridum	LOTUS Database	35616633

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	2.92	ALOGPS
logP	2.85	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.47	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	113.05 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	136.64 m³·mol⁻¹	ChemAxon
Polarizability	53.99 Å³	ChemAxon
Number of Rings	6	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

NPA018270

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17243428

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18293505

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu J, Takasaki A, Kobayashi H, Oda T, Yamada J, Mangindaan RE, Ukai K, Nagai H, Namikoshi M: Four new macrocyclic trichothecenes from two strains of marine-derived fungi of the genus Myrothecium. J Antibiot (Tokyo). 2006 Aug;59(8):451-5. doi: 10.1038/ja.2006.63. [PubMed:17080680 ]

Showing NP-Card for Roridin R (NP0006628)

MOL for NP0006628 (Roridin R)

3D MOL for NP0006628 (Roridin R)

3D SDF for NP0006628 (Roridin R)

3D-SDF for NP0006628 (Roridin R)

PDB for NP0006628 (Roridin R)

3D PDB for NP0006628 (Roridin R)

SMILES for NP0006628 (Roridin R)

INCHI for NP0006628 (Roridin R)

Structure for NP0006628 (Roridin R)

3D Structure for NP0006628 (Roridin R)