NP-MRD: Showing NP-Card for 15G256alpha (NP0024414)

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Record Information

Version

2.0

Created at

2021-06-19 16:48:02 UTC

Updated at

2021-06-29 23:48:44 UTC

NP-MRD ID

NP0024414

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15G256alpha

Provided By

JEOL Database JEOL Logo

Description

15G256alpha is found in Halorosellinia oceanica, Hypoxylon oceanicum LL-15G256 and Talaromyces verruculosus. 15G256alpha was first documented in 2002 (Schlingmann, G., et al.). Based on a literature review very few articles have been published on (4R,8R,18R,22S,26R)-12,14,30,32-tetrahydroxy-22-(hydroxymethyl)-4,8,18,26-tetramethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.0¹⁰,¹⁵]Dotriaconta-1(32),10,12,14,28,30-hexaene-2,6,16,20,24-pentone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118483D          

 85 87  0  0  0  0            999 V2000
   -1.5745    5.1600    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    4.0702    1.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6722    4.4633    2.4490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2227    3.4857    3.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    3.7527    3.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    2.8592    4.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770    3.1875    5.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221    1.6702    5.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563    1.3835    4.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    0.1695    5.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    2.2907    3.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    1.8956    3.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    0.7331    3.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    2.9321    3.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212    2.6248    3.1336 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8941    3.6698    3.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    2.6773    1.6126 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2650    1.7483    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    1.4054    1.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949    1.3527   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.3750   -0.7382 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5712    0.3504   -2.2414 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8947    1.6156   -2.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -1.0125   -0.1032 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3014   -1.3911    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -1.0886   -0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -2.0989    1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -2.2287    1.8498 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0816   -2.4841    3.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -3.3593    1.1595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2575   -3.6639    1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -4.9192    2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622   -5.2452    3.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -6.4761    3.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -4.3371    3.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828   -3.0927    2.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439   -2.2406    2.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -2.7540    1.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -1.4355    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -0.4622    1.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -1.5085   -0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463   -0.3464   -0.8867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7734   -0.7835   -2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234    0.8060   -0.4748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9087    2.0798   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    2.4033   -0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444    2.8444    0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    6.1194    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    5.2848    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    4.8966   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178    3.9303    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834    5.4588    2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    4.5811    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407    4.6586    3.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035    2.4629    5.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    0.9548    5.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -0.0513    4.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    1.6403    3.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    3.5139    3.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    4.6824    3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    3.6284    4.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    3.6906    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    2.3684    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.7341   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    0.1675   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665   -0.4107   -2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    2.2776   -2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -1.0016    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181   -1.7869   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -1.2751    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393   -2.4861    3.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.4402    3.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -1.7087    3.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -3.1508    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -4.2606    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -5.6525    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -6.5669    4.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034   -4.5702    3.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695   -1.3325    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -0.0753   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -1.1512   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340   -1.6124   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    0.0395   -3.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    1.0071   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    0.5751    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
 28 29  1  0  0  0  0
 15 17  1  0  0  0  0
 28 30  1  0  0  0  0
  6  8  1  0  0  0  0
 30 31  1  0  0  0  0
 17 18  1  0  0  0  0
 31 32  2  0  0  0  0
  8  9  2  0  0  0  0
 32 33  1  0  0  0  0
 18 20  1  0  0  0  0
 33 35  2  0  0  0  0
  9 10  1  0  0  0  0
 35 36  1  0  0  0  0
 18 19  2  0  0  0  0
 36 38  2  0  0  0  0
 38 31  1  0  0  0  0
 11  4  2  0  0  0  0
  4  3  1  0  0  0  0
 20 21  1  0  0  0  0
  3  2  1  0  0  0  0
 11 12  1  0  0  0  0
  2 47  1  0  0  0  0
 21 24  1  0  0  0  0
 47 45  1  0  0  0  0
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 24 25  1  0  0  0  0
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 12 13  2  0  0  0  0
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 25 27  1  0  0  0  0
 41 39  1  0  0  0  0
 39 38  1  0  0  0  0
  4  5  1  0  0  0  0
 39 40  2  0  0  0  0
 25 26  2  0  0  0  0
 45 46  2  0  0  0  0
 12 14  1  0  0  0  0
  6  7  1  0  0  0  0
 21 22  1  0  0  0  0
 36 37  1  0  0  0  0
  9 11  1  0  0  0  0
 33 34  1  0  0  0  0
 22 23  1  0  0  0  0
 15 16  1  0  0  0  0
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  2  1  1  0  0  0  0
 27 28  1  0  0  0  0
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  8 56  1  0  0  0  0
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M  END

     RDKit          3D

 85 87  0  0  0  0  0  0  0  0999 V2000
   -1.5745    5.1600    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    4.0702    1.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6722    4.4633    2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    3.4857    3.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    3.7527    3.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    2.8592    4.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770    3.1875    5.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221    1.6702    5.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563    1.3835    4.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    0.1695    5.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    2.2907    3.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    1.8956    3.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    0.7331    3.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    2.9321    3.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212    2.6248    3.1336 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8941    3.6698    3.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    2.6773    1.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650    1.7483    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    1.4054    1.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949    1.3527   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.3750   -0.7382 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5712    0.3504   -2.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947    1.6156   -2.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -1.0125   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -1.3911    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -1.0886   -0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -2.0989    1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -2.2287    1.8498 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0816   -2.4841    3.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -3.3593    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -3.6639    1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -4.9192    2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622   -5.2452    3.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9087    2.0798   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7035    2.4629    5.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    0.9548    5.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -0.0513    4.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    1.6403    3.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    3.5139    3.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    4.6824    3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    3.6284    4.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    3.6906    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    2.3684    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.7341   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    0.1675   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665   -0.4107   -2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    2.2776   -2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -1.0016    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181   -1.7869   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -1.2751    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393   -2.4861    3.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.4402    3.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -1.7087    3.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -3.1508    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -4.2606    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -5.6525    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -6.5669    4.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034   -4.5702    3.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695   -1.3325    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -0.0753   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -1.1512   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340   -1.6124   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    0.0395   -3.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    1.0071   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    0.5751    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
 28 29  1  0
 15 17  1  0
 28 30  1  0
  6  8  1  0
 30 31  1  0
 17 18  1  0
 31 32  2  0
  8  9  2  0
 32 33  1  0
 18 20  1  0
 33 35  2  0
  9 10  1  0
 35 36  1  0
 18 19  2  0
 36 38  2  0
 38 31  1  0
 11  4  2  0
  4  3  1  0
 20 21  1  0
  3  2  1  0
 11 12  1  0
  2 47  1  0
 21 24  1  0
 47 45  1  0
 45 44  1  0
 24 25  1  0
 44 42  1  0
 12 13  2  0
 42 41  1  0
 25 27  1  0
 41 39  1  0
 39 38  1  0
  4  5  1  0
 39 40  2  0
 25 26  2  0
 45 46  2  0
 12 14  1  0
  6  7  1  0
 21 22  1  0
 36 37  1  0
  9 11  1  0
 33 34  1  0
 22 23  1  0
 15 16  1  0
 14 15  1  0
  2  1  1  0
 27 28  1  0
 42 43  1  0
  8 56  1  0
  5 54  1  0
 10 57  1  0
 15 58  1  1
 17 62  1  0
 17 63  1  0
 21 64  1  6
 24 68  1  0
 24 69  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 28 70  1  1
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 35 78  1  0
  3 52  1  0
  3 53  1  0
  2 51  1  1
 44 84  1  0
 44 85  1  0
 42 80  1  6
  7 55  1  0
 37 79  1  0
 34 77  1  0
 16 59  1  0
 16 60  1  0
 16 61  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 43 81  1  0
 43 82  1  0
 43 83  1  0
M  END


  Mrv1652306192118483D          

 85 87  0  0  0  0            999 V2000
   -1.5745    5.1600    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    4.0702    1.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6722    4.4633    2.4490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2227    3.4857    3.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    3.7527    3.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    2.8592    4.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770    3.1875    5.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221    1.6702    5.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563    1.3835    4.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    0.1695    5.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    2.2907    3.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    1.8956    3.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    0.7331    3.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    2.9321    3.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212    2.6248    3.1336 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8941    3.6698    3.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    2.6773    1.6126 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2650    1.7483    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    1.4054    1.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949    1.3527   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.3750   -0.7382 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5712    0.3504   -2.2414 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8947    1.6156   -2.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -1.0125   -0.1032 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3014   -1.3911    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -1.0886   -0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -2.0989    1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -2.2287    1.8498 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0816   -2.4841    3.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -3.3593    1.1595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2575   -3.6639    1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -4.9192    2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622   -5.2452    3.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -6.4761    3.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -4.3371    3.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828   -3.0927    2.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439   -2.2406    2.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -2.7540    1.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -1.4355    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -0.4622    1.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -1.5085   -0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463   -0.3464   -0.8867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7734   -0.7835   -2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234    0.8060   -0.4748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9087    2.0798   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    2.4033   -0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444    2.8444    0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    6.1194    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    5.2848    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    4.8966   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178    3.9303    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834    5.4588    2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    4.5811    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407    4.6586    3.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035    2.4629    5.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    0.9548    5.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -0.0513    4.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    1.6403    3.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    3.5139    3.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    4.6824    3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    3.6284    4.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    3.6906    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    2.3684    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.7341   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    0.1675   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665   -0.4107   -2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    2.2776   -2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -1.0016    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181   -1.7869   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -1.2751    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393   -2.4861    3.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.4402    3.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -1.7087    3.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -3.1508    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -4.2606    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -5.6525    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -6.5669    4.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034   -4.5702    3.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695   -1.3325    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -0.0753   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -1.1512   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340   -1.6124   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    0.0395   -3.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    1.0071   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    0.5751    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
 28 29  1  0  0  0  0
 15 17  1  0  0  0  0
 28 30  1  0  0  0  0
  6  8  1  0  0  0  0
 30 31  1  0  0  0  0
 17 18  1  0  0  0  0
 31 32  2  0  0  0  0
  8  9  2  0  0  0  0
 32 33  1  0  0  0  0
 18 20  1  0  0  0  0
 33 35  2  0  0  0  0
  9 10  1  0  0  0  0
 35 36  1  0  0  0  0
 18 19  2  0  0  0  0
 36 38  2  0  0  0  0
 38 31  1  0  0  0  0
 11  4  2  0  0  0  0
  4  3  1  0  0  0  0
 20 21  1  0  0  0  0
  3  2  1  0  0  0  0
 11 12  1  0  0  0  0
  2 47  1  0  0  0  0
 21 24  1  0  0  0  0
 47 45  1  0  0  0  0
 45 44  1  0  0  0  0
 24 25  1  0  0  0  0
 44 42  1  0  0  0  0
 12 13  2  0  0  0  0
 42 41  1  0  0  0  0
 25 27  1  0  0  0  0
 41 39  1  0  0  0  0
 39 38  1  0  0  0  0
  4  5  1  0  0  0  0
 39 40  2  0  0  0  0
 25 26  2  0  0  0  0
 45 46  2  0  0  0  0
 12 14  1  0  0  0  0
  6  7  1  0  0  0  0
 21 22  1  0  0  0  0
 36 37  1  0  0  0  0
  9 11  1  0  0  0  0
 33 34  1  0  0  0  0
 22 23  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  0  0  0  0
  2  1  1  0  0  0  0
 27 28  1  0  0  0  0
 42 43  1  0  0  0  0
  8 56  1  0  0  0  0
  5 54  1  0  0  0  0
 10 57  1  0  0  0  0
 15 58  1  1  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 21 64  1  6  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 28 70  1  1  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 32 76  1  0  0  0  0
 35 78  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  2 51  1  1  0  0  0
 44 84  1  0  0  0  0
 44 85  1  0  0  0  0
 42 80  1  6  0  0  0
  7 55  1  0  0  0  0
 37 79  1  0  0  0  0
 34 77  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 43 81  1  0  0  0  0
 43 82  1  0  0  0  0
 43 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024414

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(O[H])=C1[H])C(=O)O[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])O[H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C(O[H])=C([H])C(O[H])=C1C(=O)O[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O15/c1-15-5-19-9-21(34)11-24(36)29(19)32(42)46-18(4)8-27(39)47-23(14-33)13-28(40)44-16(2)6-20-10-22(35)12-25(37)30(20)31(41)45-17(3)7-26(38)43-15/h9-12,15-18,23,33-37H,5-8,13-14H2,1-4H3/t15-,16-,17-,18-,23+/m1/s1

> <INCHI_KEY>
QFILNQIVBJLREP-RZOYPLJHSA-N

> <FORMULA>
C32H38O15

> <MOLECULAR_WEIGHT>
662.641

> <EXACT_MASS>
662.221070524

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
64.50020121046543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,8R,18R,22S,26R)-12,14,30,32-tetrahydroxy-22-(hydroxymethyl)-4,8,18,26-tetramethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.0^{10,15}]dotriaconta-1(32),10(15),11,13,28,30-hexaene-2,6,16,20,24-pentone

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
4.737596744666666

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.798653226246163

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.208735832174286

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9597079791153

> <JCHEM_POLAR_SURFACE_AREA>
232.64999999999995

> <JCHEM_REFRACTIVITY>
161.00640000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,8R,18R,22S,26R)-12,14,30,32-tetrahydroxy-22-(hydroxymethyl)-4,8,18,26-tetramethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.0^{10,15}]dotriaconta-1(32),10(15),11,13,28,30-hexaene-2,6,16,20,24-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 87  0  0  0  0  0  0  0  0999 V2000
   -1.5745    5.1600    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    4.0702    1.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6722    4.4633    2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    3.4857    3.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    3.7527    3.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    2.8592    4.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770    3.1875    5.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0004   -0.0513    4.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9552    3.5139    3.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    4.6824    3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    3.6284    4.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    3.6906    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    2.3684    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.7341   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    0.1675   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665   -0.4107   -2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2479   -1.0016    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181   -1.7869   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1393   -2.4861    3.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.4402    3.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -1.7087    3.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -3.1508    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -4.2606    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -5.6525    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -6.5669    4.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034   -4.5702    3.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695   -1.3325    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -0.0753   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -1.1512   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340   -1.6124   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    0.0395   -3.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    1.0071   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    0.5751    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
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 43 81  1  0
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 43 83  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.575   5.160   0.037  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.032   4.070   1.004  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.672   4.463   2.449  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.223   3.486   3.470  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.508   3.753   3.986  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.135   2.859   4.849  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.377   3.188   5.306  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.522   1.670   5.211  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.256   1.383   4.707  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.734   0.170   5.080  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.579   2.291   3.866  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.218   1.896   3.433  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.070   0.733   3.181  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.651   2.932   3.482  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.021   2.625   3.134  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.894   3.670   3.822  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.180   2.677   1.613  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.265   1.748   1.135  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.242   1.405   1.782  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.995   1.353  -0.139  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.882   0.375  -0.738  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.571   0.350  -2.241  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.895   1.616  -2.821  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.740  -1.012  -0.103  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.301  -1.391   0.136  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.368  -1.089  -0.591  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.196  -2.099   1.292  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.869  -2.229   1.850  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.082  -2.484   3.342  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.084  -3.359   1.159  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.258  -3.664   1.797  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.402  -4.919   2.423  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.562  -5.245   3.120  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.626  -6.476   3.702  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.603  -4.337   3.232  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.483  -3.093   2.619  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.544  -2.241   2.804  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.338  -2.754   1.867  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.365  -1.436   1.191  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.919  -0.462   1.683  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.837  -1.508  -0.051  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.046  -0.346  -0.887  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.773  -0.784  -2.323  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.123   0.806  -0.475  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.909   2.080  -0.298  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.878   2.403  -0.971  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.344   2.844   0.680  0.00  0.00           O+0
HETATM   48  H   UNK     0      -2.047   6.119   0.268  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.487   5.285   0.076  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.821   4.897  -0.997  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.118   3.930   0.926  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.083   5.459   2.666  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.592   4.581   2.557  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.041   4.659   3.702  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.704   2.463   5.866  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.010   0.955   5.865  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.000  -0.051   4.468  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.289   1.640   3.538  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.955   3.514   3.607  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.616   4.682   3.509  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.749   3.628   4.907  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.401   3.691   1.261  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.244   2.368   1.136  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.913   0.734  -0.617  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.512   0.168  -2.444  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.167  -0.411  -2.755  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.355   2.278  -2.352  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.248  -1.002   0.869  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.218  -1.787  -0.712  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.347  -1.275   1.739  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.139  -2.486   3.897  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.591  -3.440   3.507  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.726  -1.709   3.772  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.054  -3.151   0.093  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.713  -4.261   1.160  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.598  -5.652   2.388  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.487  -6.567   4.144  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.503  -4.570   3.791  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.269  -1.333   2.548  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.108  -0.075  -0.824  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.748  -1.151  -2.436  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.434  -1.612  -2.600  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.934   0.040  -3.026  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.352   1.007  -1.226  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.617   0.575   0.467  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    3   47    1   51                                             
CONECT    3    4    2   52   53                                             
CONECT    4   11    3    5                                                  
CONECT    5    6    4   54                                                  
CONECT    6    5    8    7                                                  
CONECT    7    6   55                                                       
CONECT    8    6    9   56                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   57                                                       
CONECT   11    4   12    9                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   17   16   14   58                                             
CONECT   16   15   59   60   61                                             
CONECT   17   15   18   62   63                                             
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   24   22   64                                             
CONECT   22   21   23   65   66                                             
CONECT   23   22   67                                                       
CONECT   24   21   25   68   69                                             
CONECT   25   24   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   29   30   27   70                                             
CONECT   29   28   71   72   73                                             
CONECT   30   28   31   74   75                                             
CONECT   31   30   32   38                                                  
CONECT   32   31   33   76                                                  
CONECT   33   32   35   34                                                  
CONECT   34   33   77                                                       
CONECT   35   33   36   78                                                  
CONECT   36   35   38   37                                                  
CONECT   37   36   79                                                       
CONECT   38   36   31   39                                                  
CONECT   39   41   38   40                                                  
CONECT   40   39                                                            
CONECT   41   42   39                                                       
CONECT   42   44   41   43   80                                             
CONECT   43   42   81   82   83                                             
CONECT   44   45   42   84   85                                             
CONECT   45   47   44   46                                                  
CONECT   46   45                                                            
CONECT   47    2   45                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    5                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57   10                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   32                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   37                                                            
CONECT   80   42                                                            
CONECT   81   43                                                            
CONECT   82   43                                                            
CONECT   83   43                                                            
CONECT   84   44                                                            
CONECT   85   44                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  174    0
END

RDKit          3D

85 87  0  0  0  0  0  0  0  0999 V2000
   -1.5745    5.1600    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
BK223-b	MeSH
BK223-a	MeSH

Chemical Formula

C₃₂H₃₈O₁₅

Average Mass

662.6410 Da

Monoisotopic Mass

662.22107 Da

IUPAC Name

(4R,8R,18R,22S,26R)-12,14,30,32-tetrahydroxy-22-(hydroxymethyl)-4,8,18,26-tetramethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.0^{10,15}]dotriaconta-1(32),10(15),11,13,28,30-hexaene-2,6,16,20,24-pentone

Traditional Name

(4R,8R,18R,22S,26R)-12,14,30,32-tetrahydroxy-22-(hydroxymethyl)-4,8,18,26-tetramethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.0^{10,15}]dotriaconta-1(32),10(15),11,13,28,30-hexaene-2,6,16,20,24-pentone

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(O[H])=C1[H])C(=O)O[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])O[H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C(O[H])=C([H])C(O[H])=C1C(=O)O[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])[H])C2([H])[H]

InChI Identifier

InChI=1S/C32H38O15/c1-15-5-19-9-21(34)11-24(36)29(19)32(42)46-18(4)8-27(39)47-23(14-33)13-28(40)44-16(2)6-20-10-22(35)12-25(37)30(20)31(41)45-17(3)7-26(38)43-15/h9-12,15-18,23,33-37H,5-8,13-14H2,1-4H3/t15-,16-,17-,18-,23+/m1/s1

InChI Key

QFILNQIVBJLREP-RZOYPLJHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Halorosellinia oceanica	LOTUS Database	35616633
Hypoxylon oceanicum LL-15G256	JEOL database	Schlingmann, G., et al, Tetrahedron 58, 6825 (2002)
Talaromyces verruculosus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.36	ALOGPS
logP	4.74	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	232.65 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	161.01 m³·mol⁻¹	ChemAxon
Polarizability	64.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

10476959

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21774848

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Schlingmann, G., et al. (2002). Schlingmann, G., et al, Tetrahedron 58, 6825 (2002). Tetrahedron.

Showing NP-Card for 15G256alpha (NP0024414)

MOL for NP0024414 (15G256alpha)

3D MOL for NP0024414 (15G256alpha)

3D SDF for NP0024414 (15G256alpha)

3D-SDF for NP0024414 (15G256alpha)

PDB for NP0024414 (15G256alpha)

3D PDB for NP0024414 (15G256alpha)

SMILES for NP0024414 (15G256alpha)

INCHI for NP0024414 (15G256alpha)

Structure for NP0024414 (15G256alpha)

3D Structure for NP0024414 (15G256alpha)