NP-MRD: Showing NP-Card for Terreolide C (NP0012760)

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Record Information

Version

2.0

Created at

2021-01-05 22:03:06 UTC

Updated at

2021-07-15 17:12:38 UTC

NP-MRD ID

NP0012760

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Terreolide C

Provided By

NPAtlas

Description

Terreolide C is found in Tricholoma terreum. Based on a literature review very few articles have been published on (1S)-1-[(1S,3R)-2,2-dimethyl-6-methylidene-3-{2-[(1S,5S,5'S,6S)-3,3,5-trimethyl-2-oxo-4,7-dioxaspiro[bicyclo[3.2.1]Octane-6,2'-oxane]-5'-yl]ethyl}cyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122003D          

 86 90  0  0  0  0            999 V2000
   -5.0350   -2.0481    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841   -1.6102    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -2.6032    0.9567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5984   -1.8685    1.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1307   -0.8701    0.2950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2055   -1.4152   -0.7345 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0659   -2.0010   -0.1941 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8948   -1.0143    0.5942 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1583   -1.6839    1.1205 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2277   -0.6147    1.1732 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5648   -0.2467   -0.2464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4098    0.0381   -0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    0.2102   -0.1599 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2052   -1.2776   -0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862   -0.8011   -1.4525 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0905    0.6877   -1.7134 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.8601   -1.2723    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2361    3.1519   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  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
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 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
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 23 24  2  0  0  0  0
  5 25  1  0  0  0  0
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 13  8  1  0  0  0  0
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 17 11  1  0  0  0  0
  1 41  1  0  0  0  0
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M  END

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
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    4.3755    2.6517    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    2.1127   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -1.2723    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708    0.1440    2.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064    0.1884    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598    1.4485    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522    2.2927   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2399    0.8370   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590   -0.2550   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -1.7390   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -0.3460   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    2.0367    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    1.4401   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    1.7675   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638   -0.0519    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982    1.8049    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451    0.2783    2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3972    0.6150   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502    2.2622   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8289    1.1675   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0467   -0.4409    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3614    1.3797   -3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529    2.1303   -3.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361    3.1519   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  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  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 20 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  1  6
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 29 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 28  2  1  0
 35 31  1  0
 13  8  1  0
 23 15  1  0
 17 11  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  1
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  1
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 13 57  1  0
 13 58  1  0
 15 59  1  6
 16 60  1  0
 16 61  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  1
 29 78  1  1
 30 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 39 84  1  0
 39 85  1  0
 39 86  1  0
M  END


  Mrv1652307012122003D          

 86 90  0  0  0  0            999 V2000
   -5.0350   -2.0481    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841   -1.6102    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -2.6032    0.9567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5984   -1.8685    1.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1307   -0.8701    0.2950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2055   -1.4152   -0.7345 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0659   -2.0010   -0.1941 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8948   -1.0143    0.5942 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1583   -1.6839    1.1205 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2277   -0.6147    1.1732 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5648   -0.2467   -0.2464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4098    0.0381   -0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    0.2102   -0.1599 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2052   -1.2776   -0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862   -0.8011   -1.4525 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0905    0.6877   -1.7134 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4480    0.9829   -0.3482 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    2.2471   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3517    1.1234    0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4951    0.3613    0.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8343   -0.1648    1.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6451    1.2930    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3890   -0.7792   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -1.7276   -0.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -0.0530   -0.3370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5175   -0.6365   -1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966    1.3625   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594   -0.1966    0.5664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5347    0.8086    0.3883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5617    0.5923    1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8439    0.7608    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6395    1.1691    0.1356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0436    0.6649    0.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0900    0.8348    1.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8266    0.5439    2.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5875    0.1612    3.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886    0.9101   -0.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0549    2.0938   -1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    2.1993   -2.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996    3.1047   -1.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960   -3.0977   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897   -1.3608   -0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -3.0247    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -3.4323    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -1.4055    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -2.6215    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -0.1143    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -0.6945   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -2.2953   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -2.8472    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -2.4347   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -0.7264    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026   -2.4879    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -2.0568    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.2784    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000   -1.0849    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    0.5056   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    1.0606    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092   -1.3212   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179    0.7578   -2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9938    1.2638   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874    2.9981   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755    2.6517    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    2.1127   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -1.2723    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708    0.1440    2.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064    0.1884    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598    1.4485    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522    2.2927   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2399    0.8370   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590   -0.2550   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -1.7390   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -0.3460   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    2.0367    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    1.4401   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    1.7675   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638   -0.0519    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982    1.8049    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451    0.2783    2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3972    0.6150   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502    2.2622   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8289    1.1675   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0467   -0.4409    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3614    1.3797   -3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529    2.1303   -3.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361    3.1519   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  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  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 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  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 28  2  1  0  0  0  0
 35 31  1  0  0  0  0
 13  8  1  0  0  0  0
 23 15  1  0  0  0  0
 17 11  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  1  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  1  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 15 59  1  6  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 28 77  1  1  0  0  0
 29 78  1  1  0  0  0
 30 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 39 84  1  0  0  0  0
 39 85  1  0  0  0  0
 39 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012760

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]2([H])C([H])([H])O[C@]3(O[C@]4([H])C(=O)C(O[C@@]3(C([H])([H])[H])C4([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(\[H])=C1\C(=O)OC([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O8/c1-19-8-10-23(29(3,4)26(19)24(38-20(2)33)16-22-13-15-36-28(22)35)11-9-21-12-14-32(37-18-21)31(7)17-25(39-32)27(34)30(5,6)40-31/h16,21,23-26H,1,8-15,17-18H2,2-7H3/b22-16+/t21-,23-,24-,25-,26+,31-,32-/m0/s1

> <INCHI_KEY>
UNZYNNXFBCZNTE-SGDAVDGUSA-N

> <FORMULA>
C32H46O8

> <MOLECULAR_WEIGHT>
558.712

> <EXACT_MASS>
558.319268441

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.92726178958938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-[(1S,3R)-2,2-dimethyl-6-methylidene-3-{2-[(1S,5S,5'S,6S)-3,3,5-trimethyl-2-oxo-4,7-dioxaspiro[bicyclo[3.2.1]octane-6,2'-oxane]-5'-yl]ethyl}cyclohexyl]-2-[(3E)-2-oxooxolan-3-ylidene]ethyl acetate

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
5.433588324666665

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.73356068421687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8792329816366924

> <JCHEM_POLAR_SURFACE_AREA>
97.36000000000001

> <JCHEM_REFRACTIVITY>
148.69970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[(1S,3R)-2,2-dimethyl-6-methylidene-3-{2-[(1S,5S,5'S,6S)-3,3,5-trimethyl-2-oxo-4,7-dioxaspiro[bicyclo[3.2.1]octane-6,2'-oxane]-5'-yl]ethyl}cyclohexyl]-2-[(3E)-2-oxooxolan-3-ylidene]ethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
   -5.0350   -2.0481    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841   -1.6102    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5984   -1.8685    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -0.8701    0.2950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2055   -1.4152   -0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -2.0010   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948   -1.0143    0.5942 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1583   -1.6839    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277   -0.6147    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -0.2467   -0.2464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4098    0.0381   -0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    0.2102   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -1.2776   -0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862   -0.8011   -1.4525 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0905    0.6877   -1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    0.9829   -0.3482 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    2.2471   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3517    1.1234    0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4951    0.3613    0.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8343   -0.1648    1.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6451    1.2930    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3890   -0.7792   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -1.7276   -0.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -0.0530   -0.3370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5175   -0.6365   -1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966    1.3625   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594   -0.1966    0.5664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5347    0.8086    0.3883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5617    0.5923    1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8439    0.7608    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6395    1.1691    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0436    0.6649    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0900    0.8348    1.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8266    0.5439    2.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5875    0.1612    3.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886    0.9101   -0.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0549    2.0938   -1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    2.1993   -2.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996    3.1047   -1.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960   -3.0977   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897   -1.3608   -0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -3.0247    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -3.4323    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -1.4055    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -2.6215    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -0.1143    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -0.6945   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -2.2953   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -2.8472    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -2.4347   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -0.7264    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026   -2.4879    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -2.0568    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.2784    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000   -1.0849    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    0.5056   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    1.0606    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092   -1.3212   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179    0.7578   -2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9938    1.2638   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874    2.9981   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755    2.6517    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    2.1127   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -1.2723    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708    0.1440    2.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064    0.1884    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598    1.4485    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522    2.2927   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2399    0.8370   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590   -0.2550   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -1.7390   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -0.3460   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    2.0367    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    1.4401   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    1.7675   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638   -0.0519    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982    1.8049    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451    0.2783    2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3972    0.6150   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502    2.2622   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8289    1.1675   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0467   -0.4409    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3614    1.3797   -3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529    2.1303   -3.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361    3.1519   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  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  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 20 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  1  6
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 29 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 28  2  1  0
 35 31  1  0
 13  8  1  0
 23 15  1  0
 17 11  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  1
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  1
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 13 57  1  0
 13 58  1  0
 15 59  1  6
 16 60  1  0
 16 61  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  1
 29 78  1  1
 30 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 39 84  1  0
 39 85  1  0
 39 86  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      -5.035  -2.048   0.031  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.884  -1.610   0.478  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.856  -2.603   0.957  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.598  -1.869   1.288  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.131  -0.870   0.295  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.206  -1.415  -0.735  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.066  -2.001  -0.194  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.895  -1.014   0.594  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.158  -1.684   1.121  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.228  -0.615   1.173  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.565  -0.247  -0.246  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.410   0.038  -0.970  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.293   0.210  -0.160  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.205  -1.278  -0.894  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.386  -0.801  -1.452  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.090   0.688  -1.713  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.448   0.983  -0.348  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.636   2.247  -0.483  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.352   1.123   0.659  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.495   0.361   0.555  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.834  -0.165   1.934  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.645   1.293   0.151  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.389  -0.779  -0.355  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.130  -1.728  -0.216  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.265  -0.053  -0.337  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.518  -0.637  -1.708  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.797   1.363  -0.500  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.459  -0.197   0.566  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.535   0.809   0.388  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.562   0.592   1.466  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.844   0.761   1.294  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.640   1.169   0.136  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.044   0.665   0.498  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.090   0.835   1.881  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.827   0.544   2.372  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.588   0.161   3.545  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.089   0.910  -0.883  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.055   2.094  -1.633  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.645   2.199  -2.987  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.500   3.105  -1.131  0.00  0.00           O+0
HETATM   41  H   UNK     0      -5.296  -3.098  -0.017  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.790  -1.361  -0.323  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.274  -3.025   1.897  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.736  -3.432   0.251  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.767  -1.406   2.311  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.808  -2.622   1.477  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.521  -0.114   0.884  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.058  -0.695  -1.530  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.750  -2.295  -1.219  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.853  -2.847   0.488  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.689  -2.435  -1.028  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.308  -0.726   1.490  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.503  -2.488   0.441  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.995  -2.057   2.131  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.867   0.278   1.731  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.100  -1.085   1.673  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.472   0.506  -0.834  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.415   1.061   0.544  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.709  -1.321  -2.351  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.318   0.758  -2.479  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.994   1.264  -1.883  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.287   2.998  -0.991  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.375   2.652   0.499  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.760   2.113  -1.151  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.860  -1.272   1.972  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.071   0.144   2.694  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.806   0.188   2.298  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.360   1.448   0.985  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.252   2.293  -0.123  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.240   0.837  -0.673  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.459  -0.255  -2.158  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.627  -1.739  -1.710  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.723  -0.346  -2.421  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.103   2.037   0.331  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.690   1.440  -0.532  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.128   1.768  -1.502  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.064  -0.052   1.611  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.098   1.805   0.630  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.145   0.278   2.425  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.397   0.615  -0.809  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.650   2.262  -0.037  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.829   1.167  -0.067  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.047  -0.441   0.294  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.361   1.380  -3.192  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.853   2.130  -3.769  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.236   3.152  -3.110  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2    1    3   28                                                  
CONECT    3    2    4   43   44                                             
CONECT    4    3    5   45   46                                             
CONECT    5    4    6   25   47                                             
CONECT    6    5    7   48   49                                             
CONECT    7    6    8   50   51                                             
CONECT    8    7    9   13   52                                             
CONECT    9    8   10   53   54                                             
CONECT   10    9   11   55   56                                             
CONECT   11   10   12   14   17                                             
CONECT   12   11   13                                                       
CONECT   13   12    8   57   58                                             
CONECT   14   11   15                                                       
CONECT   15   14   16   23   59                                             
CONECT   16   15   17   60   61                                             
CONECT   17   16   18   19   11                                             
CONECT   18   17   62   63   64                                             
CONECT   19   17   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20   65   66   67                                             
CONECT   22   20   68   69   70                                             
CONECT   23   20   24   15                                                  
CONECT   24   23                                                            
CONECT   25    5   26   27   28                                             
CONECT   26   25   71   72   73                                             
CONECT   27   25   74   75   76                                             
CONECT   28   25   29    2   77                                             
CONECT   29   28   30   37   78                                             
CONECT   30   29   31   79                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33   80   81                                             
CONECT   33   32   34   82   83                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   31                                                  
CONECT   36   35                                                            
CONECT   37   29   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   84   85   86                                             
CONECT   40   38                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   39                                                            
CONECT   85   39                                                            
CONECT   86   39                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  180    0
END

RDKit          3D

86 90  0  0  0  0  0  0  0  0999 V2000
   -5.0350   -2.0481    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841   -1.6102    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -2.6032    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -1.8685    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -0.8701    0.2950 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0659   -2.0010   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948   -1.0143    0.5942 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1583   -1.6839    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277   -0.6147    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -0.2467   -0.2464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4098    0.0381   -0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    0.2102   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -1.2776   -0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862   -0.8011   -1.4525 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0905    0.6877   -1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3517    1.1234    0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8601   -1.2723    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708    0.1440    2.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064    0.1884    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2522    2.2927   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2399    0.8370   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590   -0.2550   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  1  0
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  5 25  1  0
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  1 41  1  0
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 33 83  1  0
 39 84  1  0
 39 85  1  0
 39 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S)-1-[(1S,3R)-2,2-Dimethyl-6-methylidene-3-{2-[(1S,5S,5's,6S)-3,3,5-trimethyl-2-oxo-4,7-dioxaspiro[bicyclo[3.2.1]octane-6,2'-oxane]-5'-yl]ethyl}cyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl acetic acid	Generator

Chemical Formula

C₃₂H₄₆O₈

Average Mass

558.7120 Da

Monoisotopic Mass

558.31927 Da

IUPAC Name

(1S)-1-[(1S,3R)-2,2-dimethyl-6-methylidene-3-{2-[(1S,5S,5'S,6S)-3,3,5-trimethyl-2-oxo-4,7-dioxaspiro[bicyclo[3.2.1]octane-6,2'-oxane]-5'-yl]ethyl}cyclohexyl]-2-[(3E)-2-oxooxolan-3-ylidene]ethyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H](C=C1CCOC1=O)[C@H]1C(=C)CC[C@@H](CC[C@H]2CC[C@@]3(O[C@H]4C[C@]3(C)OC(C)(C)C4=O)OC2)C1(C)C

InChI Identifier

InChI=1S/C32H46O8/c1-19-8-10-23(29(3,4)26(19)24(38-20(2)33)16-22-13-15-36-28(22)35)11-9-21-12-14-32(37-18-21)31(7)17-25(39-32)27(34)30(5,6)40-31/h16,21,23-26H,1,8-15,17-18H2,2-7H3/t21-,23-,24-,25-,26+,31-,32-/m0/s1

InChI Key

UNZYNNXFBCZNTE-SGDAVDGUSA-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
Tricholoma terreum	NPAtlas	24753190

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.33	ALOGPS
logP	5.43	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	17.73	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	97.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.7 m³·mol⁻¹	ChemAxon
Polarizability	61.93 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA012186

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441205

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586495

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Terreolide C (NP0012760)

MOL for NP0012760 (Terreolide C)

3D MOL for NP0012760 (Terreolide C)

3D SDF for NP0012760 (Terreolide C)

3D-SDF for NP0012760 (Terreolide C)

PDB for NP0012760 (Terreolide C)

3D PDB for NP0012760 (Terreolide C)

SMILES for NP0012760 (Terreolide C)

INCHI for NP0012760 (Terreolide C)

Structure for NP0012760 (Terreolide C)

3D Structure for NP0012760 (Terreolide C)