NP-MRD: Showing NP-Card for sartorypyrone B (NP0042524)

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Record Information

Version

2.0

Created at

2021-06-21 00:09:51 UTC

Updated at

2021-06-30 00:17:39 UTC

NP-MRD ID

NP0042524

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sartorypyrone B

Provided By

JEOL Database JEOL Logo

Description

sartorypyrone B is found in Aspergillus tsunodae and Neosartorya tsunodae (KUFC 9213). sartorypyrone B was first documented in 2013 (Eamvijarn, A., et al.). Based on a literature review very few articles have been published on (1R,2S,11S,14R,15R,17S,18R,20R)-17-(acetyloxy)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]Docosa-4(9),6-dien-18-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102093D          

 79 83  0  0  0  0            999 V2000
   -3.1717    0.5805    5.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    1.4068    4.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510    2.2981    4.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    1.0068    3.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    1.6680    2.3688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6238    1.7806    1.6376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0448    0.4589    1.0287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4539   -0.3936    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -0.2520    0.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6640   -1.4957   -0.5313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5414   -1.1350   -1.5121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6556   -0.3708   -0.8828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4840   -1.3901   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.2728   -2.0403 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0409   -0.6980   -3.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9158    0.0236   -4.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    1.2617   -3.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    1.9253   -4.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745    1.3071   -6.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108    2.1398   -6.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    0.0727   -6.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -0.6634   -5.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -1.7989   -5.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    1.9624   -2.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    1.2201   -1.5786 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8825    0.5533   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    2.2861   -0.6258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2356    1.7190    0.5141 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0911    0.8288   -0.0248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5597   -0.4546    0.9558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6467   -0.9050   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -1.5552    2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    0.9340    1.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2526    0.7828    2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945    1.8549    2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3032    1.5807    3.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    2.8803    1.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    0.9117    6.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    0.7087    6.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -0.4707    5.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    2.6905    2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    2.2064    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    2.5115    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -1.4436    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -0.3896    3.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -0.0171    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405    0.4592   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -1.9545   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -2.2685    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -0.5248   -2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -2.0584   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -2.1835    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.9149   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -0.9340    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    0.9232   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123   -1.5243   -2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -1.1364   -3.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    3.0698   -7.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611    2.3938   -6.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    1.6198   -7.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -0.4264   -7.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    0.1782    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -0.2737   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049    1.2747   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701    2.9898   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    2.8996   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    2.5738    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    1.1783    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    1.4761   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -1.9218   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6461   -0.9075    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790   -0.2355   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -2.5120    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -1.7222    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -1.3286    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055    1.5650    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8907    2.4978    3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9171    0.8131    2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9995    1.2610    4.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
 34 35  1  0  0  0  0
 30  9  1  0  0  0  0
 35 36  1  0  0  0  0
  7  6  1  0  0  0  0
 35 37  2  0  0  0  0
 25 14  1  0  0  0  0
 29 12  1  0  0  0  0
 12 14  1  0  0  0  0
  7  9  1  0  0  0  0
 27 28  1  0  0  0  0
 25 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 24  1  0  0  0  0
 17 16  2  0  0  0  0
 28 29  1  0  0  0  0
  7  8  1  1  0  0  0
  5 33  1  0  0  0  0
 30 31  1  6  0  0  0
  5  6  1  0  0  0  0
 17 18  1  0  0  0  0
 16 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 19  2  0  0  0  0
 19 18  1  0  0  0  0
 29 69  1  6  0  0  0
 19 20  1  0  0  0  0
 33 30  1  0  0  0  0
 22 23  2  0  0  0  0
  9 47  1  6  0  0  0
 25 26  1  1  0  0  0
 27 25  1  0  0  0  0
  5  4  1  0  0  0  0
  7 29  1  0  0  0  0
 30 32  1  0  0  0  0
  9 10  1  0  0  0  0
 14 55  1  6  0  0  0
 12 13  1  1  0  0  0
  4  2  1  0  0  0  0
 10 11  1  0  0  0  0
  2  3  2  0  0  0  0
 33 34  1  0  0  0  0
  2  1  1  0  0  0  0
  5 41  1  1  0  0  0
 33 76  1  6  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 21 61  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -3.1717    0.5805    5.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    1.4068    4.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510    2.2981    4.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    1.0068    3.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    1.6680    2.3688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6238    1.7806    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    0.4589    1.0287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4539   -0.3936    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -0.2520    0.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6640   -1.4957   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -1.1350   -1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -0.3708   -0.8828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4840   -1.3901   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.2728   -2.0403 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0409   -0.6980   -3.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    0.0236   -4.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    1.2617   -3.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    1.9253   -4.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745    1.3071   -6.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108    2.1398   -6.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    0.0727   -6.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -0.6634   -5.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -1.7989   -5.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    1.9624   -2.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    1.2201   -1.5786 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8825    0.5533   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    2.2861   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    1.7190    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911    0.8288   -0.0248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5597   -0.4546    0.9558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6467   -0.9050   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -1.5552    2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    0.9340    1.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2526    0.7828    2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945    1.8549    2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3032    1.5807    3.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    2.8803    1.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    0.9117    6.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    0.7087    6.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -0.4707    5.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    2.6905    2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    2.2064    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    2.5115    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -1.4436    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -0.3896    3.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -0.0171    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405    0.4592   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -1.9545   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -2.2685    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -0.5248   -2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -2.0584   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -2.1835    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.9149   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -0.9340    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    0.9232   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123   -1.5243   -2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -1.1364   -3.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    3.0698   -7.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611    2.3938   -6.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    1.6198   -7.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -0.4264   -7.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    0.1782    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -0.2737   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049    1.2747   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701    2.9898   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    2.8996   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    2.5738    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    1.1783    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    1.4761   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -1.9218   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6461   -0.9075    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790   -0.2355   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -2.5120    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -1.7222    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -1.3286    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055    1.5650    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8907    2.4978    3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9171    0.8131    2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9995    1.2610    4.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 34 35  1  0
 30  9  1  0
 35 36  1  0
  7  6  1  0
 35 37  2  0
 25 14  1  0
 29 12  1  0
 12 14  1  0
  7  9  1  0
 27 28  1  0
 25 24  1  0
 14 15  1  0
 15 16  1  0
 17 24  1  0
 17 16  2  0
 28 29  1  0
  7  8  1  1
  5 33  1  0
 30 31  1  6
  5  6  1  0
 17 18  1  0
 16 22  1  0
 22 21  1  0
 21 19  2  0
 19 18  1  0
 29 69  1  6
 19 20  1  0
 33 30  1  0
 22 23  2  0
  9 47  1  6
 25 26  1  1
 27 25  1  0
  5  4  1  0
  7 29  1  0
 30 32  1  0
  9 10  1  0
 14 55  1  6
 12 13  1  1
  4  2  1  0
 10 11  1  0
  2  3  2  0
 33 34  1  0
  2  1  1  0
  5 41  1  1
 33 76  1  6
  6 42  1  0
  6 43  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 28 67  1  0
 28 68  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 27 65  1  0
 27 66  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 36 77  1  0
 36 78  1  0
 36 79  1  0
 15 56  1  0
 15 57  1  0
 21 61  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
M  END


  Mrv1652306212102093D          

 79 83  0  0  0  0            999 V2000
   -3.1717    0.5805    5.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    1.4068    4.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510    2.2981    4.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    1.0068    3.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    1.6680    2.3688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6238    1.7806    1.6376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0448    0.4589    1.0287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4539   -0.3936    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -0.2520    0.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6640   -1.4957   -0.5313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5414   -1.1350   -1.5121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6556   -0.3708   -0.8828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4840   -1.3901   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.2728   -2.0403 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0409   -0.6980   -3.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9158    0.0236   -4.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    1.2617   -3.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    1.9253   -4.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745    1.3071   -6.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108    2.1398   -6.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    0.0727   -6.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -0.6634   -5.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -1.7989   -5.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    1.9624   -2.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    1.2201   -1.5786 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8825    0.5533   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    2.2861   -0.6258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2356    1.7190    0.5141 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0911    0.8288   -0.0248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5597   -0.4546    0.9558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6467   -0.9050   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -1.5552    2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    0.9340    1.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2526    0.7828    2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945    1.8549    2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3032    1.5807    3.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    2.8803    1.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    0.9117    6.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    0.7087    6.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -0.4707    5.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    2.6905    2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    2.2064    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    2.5115    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -1.4436    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -0.3896    3.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -0.0171    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405    0.4592   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -1.9545   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -2.2685    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -0.5248   -2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -2.0584   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -2.1835    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.9149   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -0.9340    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    0.9232   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123   -1.5243   -2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -1.1364   -3.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    3.0698   -7.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611    2.3938   -6.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    1.6198   -7.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -0.4264   -7.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    0.1782    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -0.2737   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049    1.2747   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701    2.9898   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    2.8996   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    2.5738    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    1.1783    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    1.4761   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -1.9218   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6461   -0.9075    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790   -0.2355   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -2.5120    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -1.7222    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -1.3286    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055    1.5650    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8907    2.4978    3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9171    0.8131    2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9995    1.2610    4.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
 34 35  1  0  0  0  0
 30  9  1  0  0  0  0
 35 36  1  0  0  0  0
  7  6  1  0  0  0  0
 35 37  2  0  0  0  0
 25 14  1  0  0  0  0
 29 12  1  0  0  0  0
 12 14  1  0  0  0  0
  7  9  1  0  0  0  0
 27 28  1  0  0  0  0
 25 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 24  1  0  0  0  0
 17 16  2  0  0  0  0
 28 29  1  0  0  0  0
  7  8  1  1  0  0  0
  5 33  1  0  0  0  0
 30 31  1  6  0  0  0
  5  6  1  0  0  0  0
 17 18  1  0  0  0  0
 16 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 19  2  0  0  0  0
 19 18  1  0  0  0  0
 29 69  1  6  0  0  0
 19 20  1  0  0  0  0
 33 30  1  0  0  0  0
 22 23  2  0  0  0  0
  9 47  1  6  0  0  0
 25 26  1  1  0  0  0
 27 25  1  0  0  0  0
  5  4  1  0  0  0  0
  7 29  1  0  0  0  0
 30 32  1  0  0  0  0
  9 10  1  0  0  0  0
 14 55  1  6  0  0  0
 12 13  1  1  0  0  0
  4  2  1  0  0  0  0
 10 11  1  0  0  0  0
  2  3  2  0  0  0  0
 33 34  1  0  0  0  0
  2  1  1  0  0  0  0
  5 41  1  1  0  0  0
 33 76  1  6  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 21 61  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042524

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(OC2=C(C1=O)C([H])([H])[C@]1([H])[C@](O2)(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]21C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O7/c1-16-13-20(33)19-14-24-28(6)11-9-22-27(4,5)25(36-18(3)32)21(35-17(2)31)15-29(22,7)23(28)10-12-30(24,8)37-26(19)34-16/h13,21-25H,9-12,14-15H2,1-8H3/t21-,22-,23-,24-,25-,28+,29-,30-/m0/s1

> <INCHI_KEY>
DFAVZYUGRTVMCA-KNUPVKMWSA-N

> <FORMULA>
C30H42O7

> <MOLECULAR_WEIGHT>
514.659

> <EXACT_MASS>
514.293053692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.91210133615076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,11S,14R,15R,17S,18R,20R)-17-(acetyloxy)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),6-dien-18-yl acetate

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
4.736733014999999

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.936421535017083

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
148.01009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,11S,14R,15R,17S,18R,20R)-17-(acetyloxy)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),6-dien-18-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -3.1717    0.5805    5.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    1.4068    4.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510    2.2981    4.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    1.0068    3.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    1.6680    2.3688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6238    1.7806    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    0.4589    1.0287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4539   -0.3936    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -0.2520    0.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6640   -1.4957   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -1.1350   -1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -0.3708   -0.8828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4840   -1.3901   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.2728   -2.0403 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0409   -0.6980   -3.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    0.0236   -4.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    1.2617   -3.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    1.9253   -4.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745    1.3071   -6.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108    2.1398   -6.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    0.0727   -6.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -0.6634   -5.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -1.7989   -5.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    1.9624   -2.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    1.2201   -1.5786 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8825    0.5533   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    2.2861   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    1.7190    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911    0.8288   -0.0248 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4592   -1.9545   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -2.2685    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -0.5248   -2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -2.0584   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -2.1835    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.9149   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -0.9340    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    0.9232   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123   -1.5243   -2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -1.1364   -3.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    3.0698   -7.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611    2.3938   -6.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    1.6198   -7.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -0.4264   -7.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    0.1782    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -0.2737   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049    1.2747   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701    2.9898   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    2.8996   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    2.5738    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    1.1783    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    1.4761   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -1.9218   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6461   -0.9075    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790   -0.2355   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -2.5120    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -1.7222    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -1.3286    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055    1.5650    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8907    2.4978    3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9171    0.8131    2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9995    1.2610    4.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 34 35  1  0
 30  9  1  0
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 32 73  1  0
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  1 38  1  0
  1 39  1  0
  1 40  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.172   0.581   5.894  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.515   1.407   4.692  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.351   2.298   4.688  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.763   1.007   3.633  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.973   1.668   2.369  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.624   1.781   1.638  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.045   0.459   1.029  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.454  -0.394   2.173  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.189  -0.252   0.212  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.664  -1.496  -0.531  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.541  -1.135  -1.512  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.656  -0.371  -0.883  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.484  -1.390  -0.065  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.518   0.273  -2.040  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.041  -0.698  -3.115  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.916   0.024  -4.093  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.397   1.262  -3.888  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.167   1.925  -4.832  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.474   1.307  -6.030  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.311   2.140  -6.947  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.060   0.073  -6.337  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.238  -0.663  -5.363  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.849  -1.799  -5.610  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.164   1.962  -2.719  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.660   1.220  -1.579  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.882   0.553  -0.921  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.085   2.286  -0.626  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.236   1.719   0.514  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.091   0.829  -0.025  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.560  -0.455   0.956  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.647  -0.905  -0.067  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.536  -1.555   2.033  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.019   0.934   1.507  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.253   0.783   2.242  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.095   1.855   2.213  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.303   1.581   3.054  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.914   2.880   1.571  0.00  0.00           O+0
HETATM   38  H   UNK     0      -3.773   0.912   6.745  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.115   0.709   6.142  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.396  -0.471   5.696  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.319   2.691   2.566  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.895   2.206   2.339  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.754   2.511   0.828  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.336  -1.444   1.909  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.059  -0.390   3.077  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.522  -0.017   2.492  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.441   0.459  -0.594  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.459  -1.954  -1.127  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.336  -2.268   0.169  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.983  -0.525  -2.312  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.193  -2.058  -1.992  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.867  -2.184   0.363  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.221  -1.915  -0.677  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.022  -0.934   0.767  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.817   0.923  -2.593  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.612  -1.524  -2.684  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.189  -1.136  -3.648  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.789   3.070  -7.195  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.261   2.394  -6.467  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.535   1.620  -7.885  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.292  -0.426  -7.268  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.683   0.178   0.082  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.275  -0.274  -1.521  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.705   1.275  -0.836  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.470   2.990  -1.205  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.895   2.900  -0.211  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.832   2.574   1.065  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.873   1.178   1.218  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.429   1.476  -0.751  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.471  -1.922  -0.432  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.646  -0.908   0.383  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.679  -0.236  -0.934  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.204  -2.512   1.615  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.537  -1.722   2.448  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.888  -1.329   2.876  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.205   1.565   0.625  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.891   2.498   3.153  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.917   0.813   2.576  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.000   1.261   4.054  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   33    6    4   41                                             
CONECT    6    7    5   42   43                                             
CONECT    7    6    9    8   29                                             
CONECT    8    7   44   45   46                                             
CONECT    9   30    7   47   10                                             
CONECT   10    9   11   48   49                                             
CONECT   11   12   10   50   51                                             
CONECT   12   11   29   14   13                                             
CONECT   13   12   52   53   54                                             
CONECT   14   25   12   15   55                                             
CONECT   15   14   16   56   57                                             
CONECT   16   15   17   22                                                  
CONECT   17   24   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   21   18   20                                                  
CONECT   20   19   58   59   60                                             
CONECT   21   22   19   61                                                  
CONECT   22   16   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25   17                                                       
CONECT   25   14   24   26   27                                             
CONECT   26   25   62   63   64                                             
CONECT   27   28   25   65   66                                             
CONECT   28   27   29   67   68                                             
CONECT   29   12   28   69    7                                             
CONECT   30    9   31   33   32                                             
CONECT   31   30   70   71   72                                             
CONECT   32   30   73   74   75                                             
CONECT   33    5   30   34   76                                             
CONECT   34   35   33                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   77   78   79                                             
CONECT   37   35                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

RDKit          3D

79 83  0  0  0  0  0  0  0  0999 V2000
   -3.1717    0.5805    5.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    1.4068    4.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510    2.2981    4.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    1.0068    3.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    1.6680    2.3688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6238    1.7806    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    0.4589    1.0287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4539   -0.3936    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -0.2520    0.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6640   -1.4957   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -1.1350   -1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -0.3708   -0.8828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4840   -1.3901   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.2728   -2.0403 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0409   -0.6980   -3.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    0.0236   -4.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    1.2617   -3.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    1.9253   -4.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745    1.3071   -6.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108    2.1398   -6.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    0.0727   -6.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -0.6634   -5.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -1.7989   -5.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    1.9624   -2.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    1.2201   -1.5786 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8825    0.5533   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    2.2861   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    1.7190    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911    0.8288   -0.0248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5597   -0.4546    0.9558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6467   -0.9050   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -1.5552    2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    0.9340    1.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2526    0.7828    2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945    1.8549    2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3032    1.5807    3.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    2.8803    1.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    0.9117    6.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    0.7087    6.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7537    2.5115    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -1.4436    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -0.3896    3.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -0.0171    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405    0.4592   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -1.9545   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9826   -0.5248   -2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -2.0584   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -2.1835    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.9149   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -0.9340    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    0.9232   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123   -1.5243   -2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -1.1364   -3.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    3.0698   -7.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611    2.3938   -6.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    1.6198   -7.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -0.4264   -7.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    0.1782    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -0.2737   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049    1.2747   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701    2.9898   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    2.8996   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    2.5738    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    1.1783    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    1.4761   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -1.9218   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6461   -0.9075    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790   -0.2355   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -2.5120    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -1.7222    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -1.3286    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055    1.5650    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8907    2.4978    3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9171    0.8131    2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9995    1.2610    4.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
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  1 40  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,2S,11S,14R,15R,17S,18R,20R)-17-(Acetyloxy)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.0,.0,.0,]docosa-4(9),6-dien-18-yl acetic acid	Generator

Chemical Formula

C₃₀H₄₂O₇

Average Mass

514.6590 Da

Monoisotopic Mass

514.29305 Da

IUPAC Name

(1R,2S,11S,14R,15R,17S,18R,20R)-17-(acetyloxy)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),6-dien-18-yl acetate

Traditional Name

(1R,2S,11S,14R,15R,17S,18R,20R)-17-(acetyloxy)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),6-dien-18-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C(OC2=C(C1=O)C([H])([H])[C@]1([H])[C@](O2)(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]21C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H42O7/c1-16-13-20(33)19-14-24-28(6)11-9-22-27(4,5)25(36-18(3)32)21(35-17(2)31)15-29(22,7)23(28)10-12-30(24,8)37-26(19)34-16/h13,21-25H,9-12,14-15H2,1-8H3/t21-,22-,23-,24-,25-,28+,29-,30-/m0/s1

InChI Key

DFAVZYUGRTVMCA-KNUPVKMWSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus tsunodae	LOTUS Database	35616633
Neosartorya tsunodae (KUFC 9213)	JEOL database	Eamvijarn, A., et al, Tetrahedron 69, 8583 (2013)

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	5.24	ALOGPS
logP	4.74	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	148.01 m³·mol⁻¹	ChemAxon
Polarizability	57.91 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72547444

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Eamvijarn, A., et al. (2013). Eamvijarn, A., et al, Tetrahedron 69, 8583 (2013). Tetrahedron.

Showing NP-Card for sartorypyrone B (NP0042524)

MOL for NP0042524 (sartorypyrone B)

3D MOL for NP0042524 (sartorypyrone B)

3D SDF for NP0042524 (sartorypyrone B)

3D-SDF for NP0042524 (sartorypyrone B)

PDB for NP0042524 (sartorypyrone B)

3D PDB for NP0042524 (sartorypyrone B)

SMILES for NP0042524 (sartorypyrone B)

INCHI for NP0042524 (sartorypyrone B)

Structure for NP0042524 (sartorypyrone B)

3D Structure for NP0042524 (sartorypyrone B)