NP-MRD: Showing NP-Card for Berkelic acid (NP0006449)

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Record Information

Version

2.0

Created at

2020-12-09 03:27:39 UTC

Updated at

2021-07-15 16:54:50 UTC

NP-MRD ID

NP0006449

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Berkelic acid

Provided By

NPAtlas

Description

Berkelic acid is found in Penicillium sp. Berkelic acid was first documented in 2006 (PMID: 16808526). Based on a literature review very few articles have been published on (2S,3R,4R,7'R)-4-(3-ethyl-4-methoxy-3-methyl-2,4-dioxobutyl)-11'-hydroxy-3-methyl-7'-pentyl-2',6'-dioxaspiro[oxolane-2,3'-tricyclo[7.3.1.0⁵,¹³]Tridecane]-1'(13'),9',11'-triene-12'-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119053D          

 78 81  0  0  0  0            999 V2000
    8.3162    2.6479   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3533    3.7989    0.2025 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0752    3.5307   -0.5387 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4124    2.2457   -0.0803 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1285    1.9887   -0.8402 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5404    0.6986   -0.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4181   -0.4927   -0.4896 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7012   -1.6741    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -2.8091    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -3.8915    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -5.0353    1.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -3.8566    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974   -4.9994    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -6.0407    1.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298   -4.9444    1.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -2.6965    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -1.6463    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161   -0.3985   -0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2890   -0.8871   -0.7183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4487   -1.4390    0.4746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4386   -0.4357    1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    0.5552    0.8460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4081   -0.2049    0.2321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5984    0.1239    1.0563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8684   -0.4901    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -1.6865    0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0833    0.3418    0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3574    1.0821    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2416   -0.5464    0.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4874    0.2715   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    1.3594   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5755    1.3752   -1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    2.3449   -0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068    3.2984   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -1.5997    0.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2277   -2.3787   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -2.6068    0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    0.4090   -0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3315    3.0003    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    2.4498   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264    1.7508    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2090    3.9083    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    4.7062   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032    3.4150   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560    4.3661   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    2.3444    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450    1.4244   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    2.0358   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    2.8079   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.8393    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408   -0.5999   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805   -0.4321    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607   -2.8747    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3889   -5.0784    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -4.8228    2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778    0.1415    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -0.1365   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164   -1.7579   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604    1.2110    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    1.1989    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586    0.1180   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    1.2386    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -0.1749    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544    2.0742    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4497    1.1905    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9697    0.4650    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3864   -1.2996    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9705   -1.1043   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2261    1.3639    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8702    0.0857   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2088   -0.0072    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    3.4903   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    4.2424   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156    2.9498   -2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -2.1347    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356   -1.9463   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -2.3427   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -3.4179   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 20 37  1  0  0  0  0
 18 38  1  0  0  0  0
 38  6  1  0  0  0  0
 17  8  1  0  0  0  0
 35 20  1  0  0  0  0
 37 16  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  1  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  9 53  1  0  0  0  0
 11 54  1  0  0  0  0
 15 55  1  0  0  0  0
 18 56  1  1  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  6  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  1  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    8.3162    2.6479   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3533    3.7989    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    3.5307   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.2457   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    1.9887   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    0.6986   -0.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4181   -0.4927   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -1.6741    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -2.8091    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -3.8915    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -5.0353    1.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -3.8566    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974   -4.9994    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -6.0407    1.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298   -4.9444    1.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -2.6965    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -1.6463    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161   -0.3985   -0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2890   -0.8871   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487   -1.4390    0.4746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4386   -0.4357    1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    0.5552    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -0.2049    0.2321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5984    0.1239    1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684   -0.4901    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -1.6865    0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0833    0.3418    0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3574    1.0821    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2416   -0.5464    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4874    0.2715   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    1.3594   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5755    1.3752   -1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    2.3449   -0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068    3.2984   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -1.5997    0.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2277   -2.3787   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -2.6068    0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    0.4090   -0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3315    3.0003    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    2.4498   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264    1.7508    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2090    3.9083    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    4.7062   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032    3.4150   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560    4.3661   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    2.3444    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450    1.4244   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    2.0358   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    2.8079   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.8393    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408   -0.5999   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805   -0.4321    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607   -2.8747    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3889   -5.0784    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -4.8228    2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778    0.1415    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -0.1365   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164   -1.7579   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604    1.2110    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    1.1989    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586    0.1180   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    1.2386    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -0.1749    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544    2.0742    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4497    1.1905    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9697    0.4650    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3864   -1.2996    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9705   -1.1043   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2261    1.3639    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8702    0.0857   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2088   -0.0072    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    3.4903   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    4.2424   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156    2.9498   -2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -2.1347    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356   -1.9463   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -2.3427   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -3.4179   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 27 25  1  1
 27 28  1  0
 27 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 23 35  1  0
 35 36  1  0
 20 37  1  0
 18 38  1  0
 38  6  1  0
 17  8  1  0
 35 20  1  0
 37 16  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  1
  7 51  1  0
  7 52  1  0
  9 53  1  0
 11 54  1  0
 15 55  1  0
 18 56  1  1
 19 57  1  0
 19 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  6
 24 62  1  0
 24 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  1
 36 76  1  0
 36 77  1  0
 36 78  1  0
M  END


  Mrv1652307012119053D          

 78 81  0  0  0  0            999 V2000
    8.3162    2.6479   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3533    3.7989    0.2025 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0752    3.5307   -0.5387 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4124    2.2457   -0.0803 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1285    1.9887   -0.8402 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5404    0.6986   -0.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4181   -0.4927   -0.4896 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7012   -1.6741    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -2.8091    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -3.8915    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -5.0353    1.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -3.8566    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974   -4.9994    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -6.0407    1.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298   -4.9444    1.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -2.6965    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -1.6463    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161   -0.3985   -0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2890   -0.8871   -0.7183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4487   -1.4390    0.4746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4386   -0.4357    1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    0.5552    0.8460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4081   -0.2049    0.2321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5984    0.1239    1.0563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8684   -0.4901    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -1.6865    0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0833    0.3418    0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3574    1.0821    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2416   -0.5464    0.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4874    0.2715   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    1.3594   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5755    1.3752   -1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    2.3449   -0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068    3.2984   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -1.5997    0.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2277   -2.3787   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -2.6068    0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    0.4090   -0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3315    3.0003    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    2.4498   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264    1.7508    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2090    3.9083    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    4.7062   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032    3.4150   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560    4.3661   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    2.3444    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450    1.4244   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    2.0358   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    2.8079   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.8393    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408   -0.5999   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805   -0.4321    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607   -2.8747    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3889   -5.0784    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -4.8228    2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778    0.1415    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -0.1365   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164   -1.7579   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604    1.2110    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    1.1989    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586    0.1180   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    1.2386    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -0.1749    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544    2.0742    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4497    1.1905    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9697    0.4650    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3864   -1.2996    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9705   -1.1043   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2261    1.3639    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8702    0.0857   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2088   -0.0072    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    3.4903   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    4.2424   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156    2.9498   -2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -2.1347    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356   -1.9463   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -2.3427   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -3.4179   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 20 37  1  0  0  0  0
 18 38  1  0  0  0  0
 38  6  1  0  0  0  0
 17  8  1  0  0  0  0
 35 20  1  0  0  0  0
 37 16  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  1  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  9 53  1  0  0  0  0
 11 54  1  0  0  0  0
 15 55  1  0  0  0  0
 18 56  1  1  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  6  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  1  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006449

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C([H])=C2C3=C1O[C@@]1(OC([H])([H])[C@]([H])(C([H])([H])C(=O)[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[C@]3([H])O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O9/c1-6-8-9-10-19-11-17-12-20(30)24(26(32)33)25-23(17)21(37-19)14-29(38-25)16(3)18(15-36-29)13-22(31)28(4,7-2)27(34)35-5/h12,16,18-19,21,30H,6-11,13-15H2,1-5H3,(H,32,33)/t16-,18+,19-,21+,28+,29+/m1/s1

> <INCHI_KEY>
KUPCHRRTAPZASB-YKVDFVGGSA-N

> <FORMULA>
C29H40O9

> <MOLECULAR_WEIGHT>
532.63

> <EXACT_MASS>
532.267232868

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
59.11271794303771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5'S,7'R)-4-[(3S)-3-ethyl-4-methoxy-3-methyl-2,4-dioxobutyl]-11'-hydroxy-3-methyl-7'-pentyl-2',6'-dioxaspiro[oxolane-2,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),9',11'-triene-12'-carboxylic acid

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
6.73685213

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.335689063420851

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.447646512503785

> <JCHEM_PKA_STRONGEST_BASIC>
-3.934644707336052

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
138.56910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5'S,7'R)-4-[(3S)-3-ethyl-4-methoxy-3-methyl-2,4-dioxobutyl]-11'-hydroxy-3-methyl-7'-pentyl-2',6'-dioxaspiro[oxolane-2,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),9',11'-triene-12'-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    8.3162    2.6479   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3533    3.7989    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    3.5307   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.2457   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    1.9887   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    0.6986   -0.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4181   -0.4927   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -1.6741    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -2.8091    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -3.8915    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -5.0353    1.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -3.8566    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974   -4.9994    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -6.0407    1.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298   -4.9444    1.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -2.6965    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -1.6463    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161   -0.3985   -0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2890   -0.8871   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487   -1.4390    0.4746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4386   -0.4357    1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    0.5552    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -0.2049    0.2321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5984    0.1239    1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684   -0.4901    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -1.6865    0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0833    0.3418    0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3574    1.0821    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2416   -0.5464    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4874    0.2715   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    1.3594   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5755    1.3752   -1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    2.3449   -0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068    3.2984   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -1.5997    0.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2277   -2.3787   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -2.6068    0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    0.4090   -0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3315    3.0003    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    2.4498   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264    1.7508    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2090    3.9083    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    4.7062   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032    3.4150   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560    4.3661   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    2.3444    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450    1.4244   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    2.0358   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    2.8079   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.8393    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408   -0.5999   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805   -0.4321    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607   -2.8747    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3889   -5.0784    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -4.8228    2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778    0.1415    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -0.1365   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164   -1.7579   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604    1.2110    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    1.1989    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586    0.1180   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    1.2386    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -0.1749    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544    2.0742    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4497    1.1905    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9697    0.4650    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3864   -1.2996    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9705   -1.1043   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2261    1.3639    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8702    0.0857   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2088   -0.0072    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    3.4903   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    4.2424   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156    2.9498   -2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -2.1347    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356   -1.9463   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -2.3427   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -3.4179   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 27 25  1  1
 27 28  1  0
 27 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 23 35  1  0
 35 36  1  0
 20 37  1  0
 18 38  1  0
 38  6  1  0
 17  8  1  0
 35 20  1  0
 37 16  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  1
  7 51  1  0
  7 52  1  0
  9 53  1  0
 11 54  1  0
 15 55  1  0
 18 56  1  1
 19 57  1  0
 19 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  6
 24 62  1  0
 24 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  1
 36 76  1  0
 36 77  1  0
 36 78  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       8.316   2.648  -0.043  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.353   3.799   0.203  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.075   3.531  -0.539  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.412   2.246  -0.080  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.128   1.989  -0.840  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.540   0.699  -0.323  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.418  -0.493  -0.490  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.701  -1.674   0.054  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.384  -2.809   0.373  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.682  -3.892   0.874  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.397  -5.035   1.192  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.300  -3.857   1.062  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.597  -4.999   1.585  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.237  -6.041   1.876  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.230  -4.944   1.764  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.598  -2.696   0.736  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.341  -1.646   0.241  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.616  -0.399  -0.118  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.289  -0.887  -0.718  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.449  -1.439   0.475  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.439  -0.436   1.439  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.220   0.555   0.846  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.408  -0.205   0.232  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.598   0.124   1.056  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.868  -0.490   0.672  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.964  -1.687   0.483  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.083   0.342   0.497  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.357   1.082   1.791  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.242  -0.546   0.157  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.487   0.272  -0.028  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.862   1.359  -0.567  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.575   1.375  -1.621  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.882   2.345  -0.490  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.707   3.298  -1.535  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.923  -1.600   0.240  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.228  -2.379  -1.009  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.207  -2.607   0.905  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.313   0.409  -0.966  0.00  0.00           O+0
HETATM   39  H   UNK     0       9.332   3.000   0.213  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.318   2.450  -1.146  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.026   1.751   0.540  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.209   3.908   1.293  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.820   4.706  -0.226  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.303   3.415  -1.617  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.356   4.366  -0.380  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.223   2.344   1.015  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.145   1.424  -0.203  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.268   2.036  -1.918  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.428   2.808  -0.553  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.343   0.839   0.759  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.641  -0.600  -1.573  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.380  -0.432   0.062  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.461  -2.875   0.242  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.389  -5.078   1.063  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.086  -4.823   2.719  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.378   0.142   0.824  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.232  -0.137  -1.297  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.516  -1.758  -1.401  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.560   1.211   1.695  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.708   1.199   0.142  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.559   0.118  -0.826  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.665   1.239   1.129  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.414  -0.175   2.140  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.854   2.074   1.754  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.450   1.190   1.917  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.970   0.465   2.631  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.386  -1.300   0.964  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.971  -1.104  -0.757  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.226   1.364   0.021  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.870   0.086  -1.054  0.00  0.00           H+0
HETATM   71  H   UNK     0      -9.209  -0.007   0.758  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.606   3.490  -1.670  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.170   4.242  -1.186  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.116   2.950  -2.493  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.339  -2.135   1.107  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.136  -1.946  -1.469  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.396  -2.343  -1.745  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.458  -3.418  -0.723  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   42   43                                             
CONECT    3    2    4   44   45                                             
CONECT    4    3    5   46   47                                             
CONECT    5    4    6   48   49                                             
CONECT    6    5    7   38   50                                             
CONECT    7    6    8   51   52                                             
CONECT    8    7    9   17                                                  
CONECT    9    8   10   53                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   54                                                       
CONECT   12   10   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   55                                                       
CONECT   16   12   17   37                                                  
CONECT   17   16   18    8                                                  
CONECT   18   17   19   38   56                                             
CONECT   19   18   20   57   58                                             
CONECT   20   19   21   37   35                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   59   60                                             
CONECT   23   22   24   35   61                                             
CONECT   24   23   25   62   63                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   31                                             
CONECT   28   27   64   65   66                                             
CONECT   29   27   30   67   68                                             
CONECT   30   29   69   70   71                                             
CONECT   31   27   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   72   73   74                                             
CONECT   35   23   36   20   75                                             
CONECT   36   35   76   77   78                                             
CONECT   37   20   16                                                       
CONECT   38   18    6                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    9                                                            
CONECT   54   11                                                            
CONECT   55   15                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
    8.3162    2.6479   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3533    3.7989    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    3.5307   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.2457   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    1.9887   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    0.6986   -0.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4181   -0.4927   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -1.6741    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -2.8091    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -3.8915    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -5.0353    1.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -3.8566    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974   -4.9994    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -6.0407    1.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298   -4.9444    1.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -2.6965    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -1.6463    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161   -0.3985   -0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2890   -0.8871   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487   -1.4390    0.4746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4386   -0.4357    1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    0.5552    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -0.2049    0.2321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5984    0.1239    1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684   -0.4901    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -1.6865    0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0833    0.3418    0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3574    1.0821    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2416   -0.5464    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4874    0.2715   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    1.3594   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5755    1.3752   -1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0863   -4.8228    2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778    0.1415    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -0.1365   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164   -1.7579   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604    1.2110    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    1.1989    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586    0.1180   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    1.2386    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -0.1749    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544    2.0742    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4497    1.1905    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9697    0.4650    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3864   -1.2996    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9705   -1.1043   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4583   -3.4179   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3R,4R,7'r)-4-(3-Ethyl-4-methoxy-3-methyl-2,4-dioxobutyl)-11'-hydroxy-3-methyl-7'-pentyl-2',6'-dioxaspiro[oxolane-2,3'-tricyclo[7.3.1.0,]tridecane]-1'(13'),9',11'-triene-12'-carboxylate	Generator
Berkelate	Generator

Chemical Formula

C₂₉H₄₀O₉

Average Mass

532.6300 Da

Monoisotopic Mass

532.26723 Da

IUPAC Name

(2S,3R,4R,5'S,7'R)-4-[(3S)-3-ethyl-4-methoxy-3-methyl-2,4-dioxobutyl]-11'-hydroxy-3-methyl-7'-pentyl-2',6'-dioxaspiro[oxolane-2,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),9',11'-triene-12'-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCC[C@@H]1CC2=CC(O)=C(C(O)=O)C3=C2C(C[C@]2(OC[C@H](CC(=O)C(C)(CC)C(=O)OC)[C@H]2C)O3)O1

InChI Identifier

InChI=1S/C29H40O9/c1-6-8-9-10-19-11-17-12-20(30)24(26(32)33)25-23(17)21(37-19)14-29(38-25)16(3)18(15-36-29)13-22(31)28(4,7-2)27(34)35-5/h12,16,18-19,21,30H,6-11,13-15H2,1-5H3,(H,32,33)/t16-,18+,19-,21?,28?,29+/m1/s1

InChI Key

KUPCHRRTAPZASB-YKVDFVGGSA-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
Penicillium sp.	NPAtlas	16808526

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	4.22	ALOGPS
logP	6.74	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	2.45	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	138.57 m³·mol⁻¹	ChemAxon
Polarizability	59.11 Å³	ChemAxon
Number of Rings	4	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

NPA003891

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436691

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584175

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Stierle AA, Stierle DB, Kelly K: Berkelic acid, a novel spiroketal with selective anticancer activity from an acid mine waste fungal extremophile. J Org Chem. 2006 Jul 7;71(14):5357-60. doi: 10.1021/jo060018d. [PubMed:16808526 ]

Showing NP-Card for Berkelic acid (NP0006449)

MOL for NP0006449 (Berkelic acid)

3D MOL for NP0006449 (Berkelic acid)

3D SDF for NP0006449 (Berkelic acid)

3D-SDF for NP0006449 (Berkelic acid)

PDB for NP0006449 (Berkelic acid)

3D PDB for NP0006449 (Berkelic acid)

SMILES for NP0006449 (Berkelic acid)

INCHI for NP0006449 (Berkelic acid)

Structure for NP0006449 (Berkelic acid)

3D Structure for NP0006449 (Berkelic acid)