NP-MRD: Showing NP-Card for Roridin E acetate (NP0001573)

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Record Information

Version

1.0

Created at

2020-09-23 01:56:57 UTC

Updated at

2021-08-10 02:55:21 UTC

NP-MRD ID

NP0001573

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Roridin E acetate

Provided By

NPAtlas

Description

Roridin E acetate is found in Myrothecium and Myrothecium verrucaria. It was first documented in 1999 (PMID: 10075777). Based on a literature review very few articles have been published on (1R)-1-[(1'R,2S,3'R,8'R,17'R,18'E,20'E,24'R,25'S)-5',13',25'-trimethyl-11',22'-dioxo-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]Heptacosane]-4',12',18',20'-tetraen-17'-yl]ethyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117043D          

 80 84  0  0  0  0            999 V2000
    6.5809    2.9127   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764    2.3515    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    3.1551    0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    1.0074    0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322    0.4509    1.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1586   -0.3798    2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -0.3807    0.3114 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4441   -1.2368    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -1.2094    2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.2871    3.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141    0.9692    3.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    1.7816    2.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    2.9401    2.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    1.4212    1.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    1.2019    0.7641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6551    2.3984    0.3399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9702    2.2721    1.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9999    1.8853    0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    0.7308   -0.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1592    0.1447   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852   -1.1427   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831   -1.6826   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -2.0818   -0.7622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2995   -1.5525    0.2839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7546   -0.1790   -0.0863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8063   -0.4740   -1.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7324   -1.2792   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -2.1963   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -3.3266   -1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.0046   -3.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -1.0210   -3.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -1.0229   -5.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449    0.1242   -2.7865 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8385   -0.1906   -1.9402 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7548    0.4164   -0.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309    0.2180    1.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4380   -0.9318    1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    1.1002    2.0042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6421    0.7557    2.9984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4139    1.3345    3.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    3.7548   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800    3.2863   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276    2.1358   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414    1.3090    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -0.2853    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -0.1001    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254   -1.4671    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -1.0445   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -2.0760    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -2.0354    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -0.7505    4.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    1.5466    4.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    0.8178   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    3.2895    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710    2.5930   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650    3.1684    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    1.1246   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596    0.8036   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2870   -1.8483   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3373   -0.9535   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7159   -2.6224   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496   -3.0362   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034   -2.3385   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -2.3053    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -1.4335    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    0.4608   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -0.9282   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -2.7961   -3.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -1.7335   -5.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -0.0034   -5.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621   -1.4332   -5.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    0.6200   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    0.9314   -3.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -1.2991   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.1854   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -1.6585    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -1.4109    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -0.5003    2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772    1.3335    3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -0.2936    3.3878 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
 12 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35  7  1  0  0  0  0
 38 40  1  1  0  0  0
 36 15  1  0  0  0  0
 38 17  1  0  0  0  0
 25 19  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  5 44  1  1  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  6  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
 15 53  1  6  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  1  0  0  0
 19 57  1  6  0  0  0
 20 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 30 68  1  0  0  0  0
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 32 71  1  0  0  0  0
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 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
M  END

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    6.5809    2.9127   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764    2.3515    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    3.1551    0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    1.0074    0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322    0.4509    1.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1586   -0.3798    2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -0.3807    0.3114 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4441   -1.2368    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -1.2094    2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.2871    3.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141    0.9692    3.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    1.7816    2.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    2.9401    2.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    1.4212    1.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    1.2019    0.7641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6551    2.3984    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702    2.2721    1.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9999    1.8853    0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    0.7308   -0.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1592    0.1447   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852   -1.1427   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831   -1.6826   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -2.0818   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995   -1.5525    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546   -0.1790   -0.0863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8063   -0.4740   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -1.2792   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -2.1963   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -3.3266   -1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.0046   -3.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -1.0210   -3.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -1.0229   -5.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449    0.1242   -2.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385   -0.1906   -1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    0.4164   -0.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309    0.2180    1.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4380   -0.9318    1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    1.1002    2.0042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6421    0.7557    2.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    1.3345    3.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    3.7548   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800    3.2863   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276    2.1358   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414    1.3090    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -0.2853    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -0.1001    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254   -1.4671    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -1.0445   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -2.0760    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -2.0354    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -0.7505    4.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    1.5466    4.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    0.8178   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    3.2895    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710    2.5930   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650    3.1684    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    1.1246   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596    0.8036   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2870   -1.8483   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3373   -0.9535   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7159   -2.6224   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496   -3.0362   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034   -2.3385   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -2.3053    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -1.4335    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    0.4608   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -0.9282   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -2.7961   -3.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -1.7335   -5.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -0.0034   -5.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621   -1.4332   -5.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    0.6200   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    0.9314   -3.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -1.2991   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.1854   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -1.6585    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -1.4109    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -0.5003    2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772    1.3335    3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -0.2936    3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 25 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  1  0
 35  7  1  0
 38 40  1  1
 36 15  1  0
 38 17  1  0
 25 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  1
  6 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  6
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 15 53  1  6
 16 54  1  0
 16 55  1  0
 17 56  1  1
 19 57  1  6
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 26 66  1  0
 26 67  1  0
 30 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
 39 79  1  0
 39 80  1  0
M  END


  Mrv1652307012117043D          

 80 84  0  0  0  0            999 V2000
    6.5809    2.9127   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764    2.3515    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    3.1551    0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    1.0074    0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322    0.4509    1.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1586   -0.3798    2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -0.3807    0.3114 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4441   -1.2368    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -1.2094    2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.2871    3.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141    0.9692    3.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    1.7816    2.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    2.9401    2.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    1.4212    1.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    1.2019    0.7641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6551    2.3984    0.3399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9702    2.2721    1.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9999    1.8853    0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    0.7308   -0.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1592    0.1447   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852   -1.1427   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831   -1.6826   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -2.0818   -0.7622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2995   -1.5525    0.2839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7546   -0.1790   -0.0863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8063   -0.4740   -1.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7324   -1.2792   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -2.1963   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -3.3266   -1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.0046   -3.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -1.0210   -3.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -1.0229   -5.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449    0.1242   -2.7865 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8385   -0.1906   -1.9402 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7548    0.4164   -0.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309    0.2180    1.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4380   -0.9318    1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    1.1002    2.0042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6421    0.7557    2.9984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4139    1.3345    3.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    3.7548   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800    3.2863   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276    2.1358   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414    1.3090    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -0.2853    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -0.1001    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254   -1.4671    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -1.0445   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -2.0760    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -2.0354    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -0.7505    4.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    1.5466    4.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    0.8178   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    3.2895    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710    2.5930   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650    3.1684    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    1.1246   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596    0.8036   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2870   -1.8483   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3373   -0.9535   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7159   -2.6224   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496   -3.0362   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034   -2.3385   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -2.3053    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -1.4335    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    0.4608   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -0.9282   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -2.7961   -3.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -1.7335   -5.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -0.0034   -5.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621   -1.4332   -5.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    0.6200   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    0.9314   -3.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -1.2991   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.1854   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -1.6585    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -1.4109    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -0.5003    2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772    1.3335    3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -0.2936    3.3878 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
 12 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35  7  1  0  0  0  0
 38 40  1  1  0  0  0
 36 15  1  0  0  0  0
 38 17  1  0  0  0  0
 25 19  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  5 44  1  1  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  6  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
 15 53  1  6  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  1  0  0  0
 19 57  1  6  0  0  0
 20 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 30 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001573

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])OC(=O)\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])O[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)O[C@]4([H])C([H])([H])[C@@]([H])(O[C@]12[H])[C@]1(OC1([H])[H])[C@@]34C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O9/c1-19-10-12-30-17-36-28(34)15-20(2)11-13-35-23(21(3)38-22(4)32)8-6-7-9-27(33)40-24-16-26(39-25(30)14-19)31(18-37-31)29(24,30)5/h6-9,14-15,21,23-26H,10-13,16-18H2,1-5H3/b8-6-,9-7-,20-15-/t21-,23-,24-,25-,26-,29-,30-,31+/m1/s1

> <INCHI_KEY>
UMMRHXXIVGSHOW-HPQVGXGNSA-N

> <FORMULA>
C31H40O9

> <MOLECULAR_WEIGHT>
556.652

> <EXACT_MASS>
556.267232868

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.22486111376163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-[(1'R,2S,3'R,8'R,12'Z,17'R,18'Z,20'Z,24'R,25'S)-5',13',25'-trimethyl-11',22'-dioxo-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',12',18',20'-tetraen-17'-yl]ethyl acetate

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.7065818583333323

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.595948891870844

> <JCHEM_PKA_STRONGEST_BASIC>
-3.734723058047598

> <JCHEM_POLAR_SURFACE_AREA>
109.89000000000003

> <JCHEM_REFRACTIVITY>
147.5727

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(1'R,2S,3'R,8'R,12'Z,17'R,18'Z,20'Z,24'R,25'S)-5',13',25'-trimethyl-11',22'-dioxo-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',12',18',20'-tetraen-17'-yl]ethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    6.5809    2.9127   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764    2.3515    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    3.1551    0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    1.0074    0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322    0.4509    1.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1586   -0.3798    2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -0.3807    0.3114 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4441   -1.2368    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -1.2094    2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.2871    3.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141    0.9692    3.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    1.7816    2.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    2.9401    2.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    1.4212    1.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    1.2019    0.7641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6551    2.3984    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702    2.2721    1.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9999    1.8853    0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    0.7308   -0.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1592    0.1447   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852   -1.1427   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831   -1.6826   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -2.0818   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995   -1.5525    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546   -0.1790   -0.0863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8063   -0.4740   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -1.2792   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -2.1963   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -3.3266   -1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.0046   -3.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -1.0210   -3.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -1.0229   -5.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449    0.1242   -2.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385   -0.1906   -1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    0.4164   -0.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309    0.2180    1.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4380   -0.9318    1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    1.1002    2.0042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6421    0.7557    2.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    1.3345    3.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    3.7548   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800    3.2863   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276    2.1358   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414    1.3090    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -0.2853    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -0.1001    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254   -1.4671    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -1.0445   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -2.0760    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -2.0354    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -0.7505    4.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    1.5466    4.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    0.8178   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    3.2895    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710    2.5930   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650    3.1684    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    1.1246   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596    0.8036   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2870   -1.8483   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3373   -0.9535   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7159   -2.6224   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496   -3.0362   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034   -2.3385   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -2.3053    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -1.4335    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    0.4608   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -0.9282   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -2.7961   -3.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -1.7335   -5.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -0.0034   -5.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621   -1.4332   -5.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    0.6200   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    0.9314   -3.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -1.2991   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.1854   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -1.6585    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -1.4109    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -0.5003    2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772    1.3335    3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -0.2936    3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 25 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  1  0
 35  7  1  0
 38 40  1  1
 36 15  1  0
 38 17  1  0
 25 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  1
  6 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  6
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 15 53  1  6
 16 54  1  0
 16 55  1  0
 17 56  1  1
 19 57  1  6
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 26 66  1  0
 26 67  1  0
 30 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
 39 79  1  0
 39 80  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       6.581   2.913  -0.837  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.576   2.352   0.110  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.969   3.155   0.852  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.309   1.007   0.184  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.332   0.451   1.101  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.159  -0.380   2.061  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.392  -0.381   0.311  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.444  -1.237   1.015  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.949  -1.209   2.226  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.179  -0.287   3.320  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.814   0.969   3.442  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.052   1.782   2.460  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.591   2.940   2.167  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.085   1.421   1.896  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.797   1.202   0.764  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.655   2.398   0.340  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.970   2.272   1.034  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.000   1.885   0.237  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.815   0.731  -0.498  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.159   0.145  -0.680  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.385  -1.143  -0.809  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.783  -1.683  -0.994  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.244  -2.082  -0.762  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.300  -1.553   0.284  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.755  -0.179  -0.086  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.806  -0.474  -1.262  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.732  -1.279  -0.920  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.064  -2.196  -1.711  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.164  -3.327  -1.132  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.383  -2.005  -3.075  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.113  -1.021  -3.554  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.466  -1.023  -5.031  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.645   0.124  -2.787  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.838  -0.191  -1.940  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.755   0.416  -0.663  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.931   0.218   1.107  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.438  -0.932   1.928  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.760   1.100   2.004  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.642   0.756   2.998  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.414   1.335   3.303  0.00  0.00           O+0
HETATM   41  H   UNK     0       6.134   3.755  -1.420  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.480   3.286  -0.313  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.928   2.136  -1.577  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.941   1.309   1.626  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.268  -0.285   1.861  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.040  -0.100   3.111  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.925  -1.467   1.968  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.074  -1.044  -0.336  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.079  -2.076   0.359  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.222  -2.035   2.522  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.750  -0.751   4.187  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.083   1.547   4.355  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.206   0.818  -0.086  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.125   3.289   0.797  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.671   2.593  -0.721  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.265   3.168   1.589  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.550   1.125  -1.538  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.060   0.804  -0.714  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.287  -1.848  -0.030  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.337  -0.954  -1.632  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.716  -2.622  -1.580  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.650  -3.036  -0.333  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.803  -2.338  -1.717  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.524  -2.305   0.453  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.917  -1.434   1.220  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.416   0.461  -1.713  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.404  -0.928  -2.109  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.062  -2.796  -3.779  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.293  -1.734  -5.210  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.644  -0.003  -5.396  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.562  -1.433  -5.535  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.909   0.620  -2.158  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.992   0.931  -3.499  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.006  -1.299  -1.830  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.804   0.185  -2.388  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.839  -1.659   1.384  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.293  -1.411   2.446  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.806  -0.500   2.737  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.577   1.333   3.211  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.731  -0.294   3.388  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   44                                             
CONECT    6    5   45   46   47                                             
CONECT    7    5    8   35   48                                             
CONECT    8    7    9   49                                                  
CONECT    9    8   10   50                                                  
CONECT   10    9   11   51                                                  
CONECT   11   10   12   52                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   36   53                                             
CONECT   16   15   17   54   55                                             
CONECT   17   16   18   38   56                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   25   57                                             
CONECT   20   19   21   58                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   59   60   61                                             
CONECT   23   21   24   62   63                                             
CONECT   24   23   25   64   65                                             
CONECT   25   24   26   36   19                                             
CONECT   26   25   27   66   67                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   68                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   69   70   71                                             
CONECT   33   31   34   72   73                                             
CONECT   34   33   35   74   75                                             
CONECT   35   34    7                                                       
CONECT   36   25   37   38   15                                             
CONECT   37   36   76   77   78                                             
CONECT   38   36   39   40   17                                             
CONECT   39   38   40   79   80                                             
CONECT   40   39   38                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   30                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
    6.5809    2.9127   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764    2.3515    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    3.1551    0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    1.0074    0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322    0.4509    1.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1586   -0.3798    2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -0.3807    0.3114 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4441   -1.2368    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -1.2094    2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.2871    3.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141    0.9692    3.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    1.7816    2.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    2.9401    2.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    1.4212    1.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    1.2019    0.7641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6551    2.3984    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702    2.2721    1.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9999    1.8853    0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    0.7308   -0.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1592    0.1447   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852   -1.1427   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831   -1.6826   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -2.0818   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7324   -1.2792   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -2.1963   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -3.3266   -1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.0046   -3.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -1.0210   -3.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -1.0229   -5.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449    0.1242   -2.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385   -0.1906   -1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    0.4164   -0.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309    0.2180    1.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4380   -0.9318    1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    1.1002    2.0042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6421    0.7557    2.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2650    3.1684    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3373   -0.9535   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8034   -2.3385   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -2.3053    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -1.4335    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    0.4608   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -0.9282   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -2.7961   -3.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -1.7335   -5.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -0.0034   -5.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621   -1.4332   -5.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    0.6200   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    0.9314   -3.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -1.2991   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.1854   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7307   -0.2936    3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 39 80  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R)-1-[(1'r,2S,3'r,8'r,17'r,18'e,20'e,24'r,25's)-5',13',25'-Trimethyl-11',22'-dioxo-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0,.0,]heptacosane]-4',12',18',20'-tetraen-17'-yl]ethyl acetic acid	Generator

Chemical Formula

C₃₁H₄₀O₉

Average Mass

556.6520 Da

Monoisotopic Mass

556.26723 Da

IUPAC Name

(1R)-1-[(1'R,2S,3'R,8'R,12'Z,17'R,18'Z,20'Z,24'R,25'S)-5',13',25'-trimethyl-11',22'-dioxo-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',12',18',20'-tetraen-17'-yl]ethyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])OC(=O)\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])O[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)O[C@]4([H])C([H])([H])[C@@]([H])(O[C@]12[H])[C@]1(OC1([H])[H])[C@@]34C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H40O9/c1-19-10-12-30-17-36-28(34)15-20(2)11-13-35-23(21(3)38-22(4)32)8-6-7-9-27(33)40-24-16-26(39-25(30)14-19)31(18-37-31)29(24,30)5/h6-9,14-15,21,23-26H,10-13,16-18H2,1-5H3/b8-6-,9-7-,20-15-/t21-,23-,24-,25-,26-,29-,30-,31+/m1/s1

InChI Key

UMMRHXXIVGSHOW-HPQVGXGNSA-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	10075777
Myrothecium verrucaria	Fungi	KNApSAcK

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	3.72	ALOGPS
logP	3.71	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	17.6	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	109.89 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	147.57 m³·mol⁻¹	ChemAxon
Polarizability	58.22 Å³	ChemAxon
Number of Rings	5	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

NPA012196

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Isaka M, Punya J, Lertwerawat Y, Tanticharoen M, Thebtaranonth Y: Antimalarial activity of macrocyclic trichothecenes isolated from the fungus Myrothecium verrucaria. J Nat Prod. 1999 Feb;62(2):329-31. doi: 10.1021/np980323x. [PubMed:10075777 ]

Showing NP-Card for Roridin E acetate (NP0001573)

MOL for NP0001573 (Roridin E acetate)

3D MOL for NP0001573 (Roridin E acetate)

3D SDF for NP0001573 (Roridin E acetate)

3D-SDF for NP0001573 (Roridin E acetate)

PDB for NP0001573 (Roridin E acetate)

3D PDB for NP0001573 (Roridin E acetate)

SMILES for NP0001573 (Roridin E acetate)

INCHI for NP0001573 (Roridin E acetate)

Structure for NP0001573 (Roridin E acetate)

3D Structure for NP0001573 (Roridin E acetate)