NP-MRD: Showing NP-Card for grabretal protolimonoid of 21,23-epoxy-3alpha,7alpha,21,24,25-pentaacetox+ (NP0030366)

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Record Information

Version

2.0

Created at

2021-06-19 21:44:36 UTC

Updated at

2021-06-29 23:58:17 UTC

NP-MRD ID

NP0030366

Secondary Accession Numbers

None

Natural Product Identification

Common Name

grabretal protolimonoid of 21,23-epoxy-3alpha,7alpha,21,24,25-pentaacetox+

Provided By

JEOL Database JEOL Logo

Description

grabretal protolimonoid of 21,23-epoxy-3alpha,7alpha,21,24,25-pentaacetox+ is found in Guarea jamaicensis. grabretal protolimonoid of 21,23-epoxy-3alpha,7alpha,21,24,25-pentaacetox+ was first documented in 2001 (Harding, W. W., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123443D          

111116  0  0  0  0            999 V2000
   -1.8032    2.6782    5.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468    2.5719    4.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    1.5668    3.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903    3.7451    3.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    3.7665    2.3564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2325    5.1388    1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    5.6499    2.4739 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5719    6.8161    1.6392 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7454    7.3207    2.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.1316    1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    7.7621    2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646    6.5313    0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842    8.0112    1.4101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1543    8.6363    2.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    9.1287    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    7.6216    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718    7.0235   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720    6.6445   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050    6.8154   -1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    4.4479    2.5964 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0871    3.2216    2.2567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4831    2.6313    0.8857 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2311    3.5150   -0.3544 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2344    2.5322   -1.5390 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7522    1.2028   -0.9575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5372    1.2770   -0.1633 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8053    1.3045    0.5506 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    0.1083    1.4162 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6781   -1.1060    0.6581 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9446   -1.3419   -0.6798 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1082   -2.8021   -1.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5917   -3.2055   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -3.8213   -0.2841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2703   -5.0046   -0.9249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3365   -5.4314   -2.2587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3423   -6.6125   -2.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -7.8070   -2.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -8.9197   -2.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -7.9664   -1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -4.2885   -3.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1119   -4.3809   -4.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462   -4.5180   -4.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -2.8677   -2.6343 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6802   -1.7141   -3.5962 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4157   -0.3304   -2.9765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0024   -0.2274   -2.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    0.2191   -3.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110    0.3018   -3.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.5059   -4.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -0.1248   -1.6512 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7177    0.0179   -1.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463    2.8712    6.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    3.4755    5.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    1.7352    5.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    3.2772    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    6.0101    3.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    6.4143    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    8.8318    2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    7.6356    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678    7.2762    3.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987    9.5012    2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    7.9324    3.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096    8.9696    3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    9.6136    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    9.8951    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    8.7438   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670    6.1617   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967    7.5394   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    5.9385   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    4.3827    3.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    4.5265    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    2.4526    3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628    2.4209    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562    4.0097   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    4.2915   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    2.8763   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    2.4849   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    0.4077   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390    2.1753   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231   -0.1902    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    0.3785    2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -0.9650    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -1.9785    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249   -1.3065   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -2.8777   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -2.8115   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372   -4.2882   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -3.3200    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -4.2092    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -5.8430   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273   -4.7471   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -5.6888   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707   -8.8023   -2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -8.9221   -3.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -9.8765   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -5.3132   -4.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -3.5639   -4.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -4.3357   -3.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -4.4246   -3.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -5.5247   -4.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -3.8121   -5.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -2.6622   -2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -1.7979   -4.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -1.7892   -3.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    0.4550   -3.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668   -0.6925   -2.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359    0.6799   -4.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862    0.9912   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    0.7124   -2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867   -0.9055   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    0.4047   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0  0  0  0
 30 29  1  0  0  0  0
 37 38  1  0  0  0  0
 50 25  1  0  0  0  0
 37 39  2  0  0  0  0
 27 28  1  1  0  0  0
 45 46  1  0  0  0  0
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 46 47  1  0  0  0  0
 27 25  1  0  0  0  0
 47 49  2  0  0  0  0
 34 35  1  0  0  0  0
 47 48  1  0  0  0  0
 34 33  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 35 40  1  0  0  0  0
 31 30  1  0  0  0  0
 43 44  1  0  0  0  0
 25 24  1  6  0  0  0
 20  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5 21  1  0  0  0  0
 24 23  1  0  0  0  0
  5  4  1  0  0  0  0
 23 22  1  0  0  0  0
  7  8  1  0  0  0  0
 22 27  1  0  0  0  0
  8 13  1  0  0  0  0
 44 45  1  0  0  0  0
 13 16  1  6  0  0  0
 35 36  1  0  0  0  0
 16 17  1  0  0  0  0
 45 50  1  0  0  0  0
  8  9  1  0  0  0  0
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 13 15  1  0  0  0  0
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 17 19  2  0  0  0  0
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M  END

     RDKit          3D

111116  0  0  0  0  0  0  0  0999 V2000
   -1.8032    2.6782    5.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468    2.5719    4.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    1.5668    3.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903    3.7451    3.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    3.7665    2.3564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2325    5.1388    1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    5.6499    2.4739 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5719    6.8161    1.6392 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7454    7.3207    2.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.1316    1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    7.7621    2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646    6.5313    0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842    8.0112    1.4101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1543    8.6363    2.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    9.1287    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    7.6216    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718    7.0235   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720    6.6445   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050    6.8154   -1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    4.4479    2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871    3.2216    2.2567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4831    2.6313    0.8857 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2311    3.5150   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    2.5322   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522    1.2028   -0.9575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5372    1.2770   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053    1.3045    0.5506 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    0.1083    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -1.1060    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192123443D          

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    0.7026    0.4550   -3.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8683    0.7124   -2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867   -0.9055   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    0.4047   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0030366

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C(=O)O[C@@]([H])([C@@]1([H])O[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C1([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]12C([H])([H])C([H])([H])[C@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]31C([H])([H])[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O11/c1-21(41)46-31-14-15-37(10)29-13-16-39-20-40(39,38(29,11)32(47-22(2)42)19-30(37)35(31,6)7)17-12-27(39)26-18-28(50-34(26)49-24(4)44)33(48-23(3)43)36(8,9)51-25(5)45/h26-34H,12-20H2,1-11H3/t26-,27+,28+,29-,30+,31-,32-,33+,34+,37-,38+,39-,40-/m1/s1

> <INCHI_KEY>
MPUXRIPOXUIXNC-CAGGQFHTSA-N

> <FORMULA>
C40H60O11

> <MOLECULAR_WEIGHT>
716.909

> <EXACT_MASS>
716.413562752

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.8314912771145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-(acetyloxy)-1-[(2S,4R,5R)-5-(acetyloxy)-4-[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-3,7-bis(acetyloxy)-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-15-yl]oxolan-2-yl]-2-methylpropan-2-yl acetate

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
4.6315399573333345

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.359135553780715

> <JCHEM_POLAR_SURFACE_AREA>
140.73000000000002

> <JCHEM_REFRACTIVITY>
182.44200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-(acetyloxy)-1-[(2S,4R,5R)-5-(acetyloxy)-4-[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-3,7-bis(acetyloxy)-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-15-yl]oxolan-2-yl]-2-methylpropan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111116  0  0  0  0  0  0  0  0999 V2000
   -1.8032    2.6782    5.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468    2.5719    4.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    1.5668    3.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903    3.7451    3.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    3.7665    2.3564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2325    5.1388    1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    5.6499    2.4739 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5719    6.8161    1.6392 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7454    7.3207    2.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.1316    1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    7.7621    2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646    6.5313    0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842    8.0112    1.4101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1543    8.6363    2.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    9.1287    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    7.6216    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718    7.0235   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720    6.6445   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050    6.8154   -1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    4.4479    2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871    3.2216    2.2567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4831    2.6313    0.8857 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2311    3.5150   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    2.5322   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522    1.2028   -0.9575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5372    1.2770   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053    1.3045    0.5506 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    0.1083    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -1.1060    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -1.3419   -0.6798 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1082   -2.8021   -1.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5917   -3.2055   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -3.8213   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -5.0046   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365   -5.4314   -2.2587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3423   -6.6125   -2.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -7.8070   -2.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -8.9197   -2.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -7.9664   -1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -4.2885   -3.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1119   -4.3809   -4.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462   -4.5180   -4.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -2.8677   -2.6343 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6802   -1.7141   -3.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -0.3304   -2.9765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0024   -0.2274   -2.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    0.2191   -3.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110    0.3018   -3.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.5059   -4.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -0.1248   -1.6512 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7177    0.0179   -1.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463    2.8712    6.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    3.4755    5.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    1.7352    5.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    3.2772    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    6.0101    3.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    6.4143    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    8.8318    2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    7.6356    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678    7.2762    3.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987    9.5012    2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    7.9324    3.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096    8.9696    3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    9.6136    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    9.8951    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    8.7438   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670    6.1617   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967    7.5394   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    5.9385   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    4.3827    3.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    4.5265    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    2.4526    3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628    2.4209    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562    4.0097   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    4.2915   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    2.8763   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    2.4849   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    0.4077   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390    2.1753   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231   -0.1902    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    0.3785    2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -0.9650    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -1.9785    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249   -1.3065   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -2.8777   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -2.8115   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372   -4.2882   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -3.3200    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -4.2092    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -5.8430   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273   -4.7471   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -5.6888   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707   -8.8023   -2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -8.9221   -3.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -9.8765   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -5.3132   -4.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -3.5639   -4.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -4.3357   -3.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -4.4246   -3.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -5.5247   -4.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -3.8121   -5.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -2.6622   -2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -1.7979   -4.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -1.7892   -3.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    0.4550   -3.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668   -0.6925   -2.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359    0.6799   -4.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862    0.9912   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    0.7124   -2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867   -0.9055   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    0.4047   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0
 30 29  1  0
 37 38  1  0
 50 25  1  0
 37 39  2  0
 27 28  1  1
 45 46  1  0
 28 29  1  0
 46 47  1  0
 27 25  1  0
 47 49  2  0
 34 35  1  0
 47 48  1  0
 34 33  1  0
 22 21  1  0
 21 20  1  0
 35 40  1  0
 31 30  1  0
 43 44  1  0
 25 24  1  6
 20  7  1  0
  7  6  1  0
  6  5  1  0
  5 21  1  0
 24 23  1  0
  5  4  1  0
 23 22  1  0
  7  8  1  0
 22 27  1  0
  8 13  1  0
 44 45  1  0
 13 16  1  6
 35 36  1  0
 16 17  1  0
 45 50  1  0
  8  9  1  0
 40 41  1  6
 13 14  1  0
 30 50  1  0
 13 15  1  0
 27 26  1  0
 17 19  2  0
 25 26  1  0
 17 18  1  0
 40 43  1  0
  4  2  1  0
 40 42  1  0
  2  1  1  0
 31 33  1  0
  2  3  2  0
 31 32  1  6
  9 10  1  0
 31 43  1  0
 10 11  1  0
 50 51  1  6
 10 12  2  0
 34 90  1  0
 34 91  1  0
 35 92  1  1
 33 88  1  0
 33 89  1  0
 43102  1  1
 44103  1  0
 44104  1  0
 45105  1  6
 30 84  1  1
 28 80  1  0
 28 81  1  0
 29 82  1  0
 29 83  1  0
 24 76  1  0
 24 77  1  0
 23 74  1  0
 23 75  1  0
 22 73  1  1
 41 96  1  0
 41 97  1  0
 41 98  1  0
 26 78  1  0
 26 79  1  0
 42 99  1  0
 42100  1  0
 42101  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 51109  1  0
 51110  1  0
 51111  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 48106  1  0
 48107  1  0
 48108  1  0
 21 72  1  1
 20 70  1  0
 20 71  1  0
  7 56  1  1
  5 55  1  6
  8 57  1  6
 14 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 15 66  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 11 58  1  0
 11 59  1  0
 11 60  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      -1.803   2.678   5.536  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.347   2.572   4.113  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.459   1.567   3.427  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.790   3.745   3.717  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.335   3.767   2.356  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.233   5.139   1.945  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.996   5.650   2.474  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.572   6.816   1.639  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.745   7.321   2.336  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.958   7.132   1.750  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.028   7.762   2.587  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.165   6.531   0.707  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.584   8.011   1.410  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.154   8.636   2.752  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.250   9.129   0.583  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.668   7.622   0.783  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.672   7.024  -0.436  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.072   6.644  -0.810  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.305   6.815  -1.140  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.937   4.448   2.596  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.087   3.222   2.257  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.483   2.631   0.886  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.231   3.515  -0.354  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.234   2.532  -1.539  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.752   1.203  -0.958  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.537   1.277  -0.163  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.805   1.305   0.551  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.133   0.108   1.416  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.678  -1.106   0.658  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.945  -1.342  -0.680  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.108  -2.802  -1.289  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.592  -3.205  -1.460  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.461  -3.821  -0.284  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.270  -5.005  -0.925  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.337  -5.431  -2.259  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.342  -6.612  -2.740  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.085  -7.807  -2.248  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.717  -8.920  -2.851  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.983  -7.966  -1.435  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.238  -4.289  -3.323  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.112  -4.381  -4.091  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.346  -4.518  -4.375  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.305  -2.868  -2.634  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.680  -1.714  -3.596  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.416  -0.330  -2.977  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.002  -0.227  -2.704  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.789   0.219  -3.718  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.211   0.302  -3.256  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.412   0.506  -4.845  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.209  -0.125  -1.651  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.718   0.018  -1.998  0.00  0.00           C+0
HETATM   52  H   UNK     0      -0.946   2.871   6.186  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.545   3.475   5.629  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.267   1.735   5.839  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.065   3.277   1.708  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.794   6.010   3.491  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.847   6.414   0.660  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.832   8.832   2.695  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.996   7.636   2.093  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.068   7.276   3.565  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.499   9.501   2.583  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.436   7.932   3.348  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.010   8.970   3.348  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.062   9.614   1.135  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.518   9.895   0.304  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.672   8.744  -0.350  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.067   6.162  -1.791  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.697   7.539  -0.865  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.472   5.939  -0.078  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.307   4.383   3.627  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.823   4.527   1.960  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.258   2.453   3.019  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.563   2.421   0.918  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.256   4.010  -0.310  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.992   4.292  -0.475  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.577   2.876  -2.344  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.253   2.485  -1.928  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.173   0.408  -0.047  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.139   2.175  -0.246  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.223  -0.190   1.953  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.860   0.379   2.191  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.751  -0.965   0.493  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.591  -1.978   1.315  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.125  -1.307  -0.434  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.014  -2.878  -2.410  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.221  -2.812  -0.657  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.737  -4.288  -1.431  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.266  -3.320   0.368  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.232  -4.209   0.395  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.287  -5.843  -0.218  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.327  -4.747  -1.073  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.390  -5.689  -2.108  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.771  -8.802  -2.587  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.589  -8.922  -3.937  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.363  -9.877  -2.457  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.193  -5.313  -4.661  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.225  -3.564  -4.811  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.964  -4.336  -3.405  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.346  -4.425  -3.943  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.274  -5.525  -4.803  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.272  -3.812  -5.208  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.736  -2.662  -2.335  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.079  -1.798  -4.508  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.726  -1.789  -3.909  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.703   0.455  -3.688  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.567  -0.693  -2.974  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.836   0.680  -4.069  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.286   0.991  -2.411  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.868   0.712  -2.833  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.187  -0.906  -2.320  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.296   0.405  -1.153  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   21    4   55                                             
CONECT    6    7    5                                                       
CONECT    7   20    6    8   56                                             
CONECT    8    7   13    9   57                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   58   59   60                                             
CONECT   12   10                                                            
CONECT   13    8   16   14   15                                             
CONECT   14   13   61   62   63                                             
CONECT   15   13   64   65   66                                             
CONECT   16   13   17                                                       
CONECT   17   16   19   18                                                  
CONECT   18   17   67   68   69                                             
CONECT   19   17                                                            
CONECT   20   21    7   70   71                                             
CONECT   21   22   20    5   72                                             
CONECT   22   21   23   27   73                                             
CONECT   23   24   22   74   75                                             
CONECT   24   25   23   76   77                                             
CONECT   25   50   27   24   26                                             
CONECT   26   27   25   78   79                                             
CONECT   27   28   25   22   26                                             
CONECT   28   27   29   80   81                                             
CONECT   29   30   28   82   83                                             
CONECT   30   29   31   50   84                                             
CONECT   31   30   33   32   43                                             
CONECT   32   31   85   86   87                                             
CONECT   33   34   31   88   89                                             
CONECT   34   35   33   90   91                                             
CONECT   35   34   40   36   92                                             
CONECT   36   37   35                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   93   94   95                                             
CONECT   39   37                                                            
CONECT   40   35   41   43   42                                             
CONECT   41   40   96   97   98                                             
CONECT   42   40   99  100  101                                             
CONECT   43   44   40   31  102                                             
CONECT   44   43   45  103  104                                             
CONECT   45   46   44   50  105                                             
CONECT   46   45   47                                                       
CONECT   47   46   49   48                                                  
CONECT   48   47  106  107  108                                             
CONECT   49   47                                                            
CONECT   50   25   45   30   51                                             
CONECT   51   50  109  110  111                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    5                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   38                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   42                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
CONECT  106   48                                                            
CONECT  107   48                                                            
CONECT  108   48                                                            
CONECT  109   51                                                            
CONECT  110   51                                                            
CONECT  111   51                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  232    0
END

RDKit          3D

111116  0  0  0  0  0  0  0  0999 V2000
   -1.8032    2.6782    5.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468    2.5719    4.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₀O₁₁

Average Mass

716.9090 Da

Monoisotopic Mass

716.41356 Da

IUPAC Name

(1S)-1-(acetyloxy)-1-[(2S,4R,5R)-5-(acetyloxy)-4-[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-3,7-bis(acetyloxy)-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-15-yl]oxolan-2-yl]-2-methylpropan-2-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C(=O)O[C@@]([H])([C@@]1([H])O[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C1([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]12C([H])([H])C([H])([H])[C@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]31C([H])([H])[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H60O11/c1-21(41)46-31-14-15-37(10)29-13-16-39-20-40(39,38(29,11)32(47-22(2)42)19-30(37)35(31,6)7)17-12-27(39)26-18-28(50-34(26)49-24(4)44)33(48-23(3)43)36(8,9)51-25(5)45/h26-34H,12-20H2,1-11H3/t26-,27+,28+,29-,30+,31-,32-,33+,34+,37-,38+,39-,40-/m1/s1

InChI Key

MPUXRIPOXUIXNC-CAGGQFHTSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Guarea jamaicensis	JEOL database	Harding, W. W., et al, Magn. Reson. Chem. 39, 719 (2001)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.4	ALOGPS
logP	4.63	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	140.73 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	182.44 m³·mol⁻¹	ChemAxon
Polarizability	78.83 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Harding, W. W., et al. (2001). Harding, W. W., et al, Magn. Reson. Chem. 39, 719 (2001). Mag. Reson. Chem..

Showing NP-Card for grabretal protolimonoid of 21,23-epoxy-3alpha,7alpha,21,24,25-pentaacetox+ (NP0030366)

MOL for NP0030366 (grabretal protolimonoid of 21,23-epoxy-3alpha,7alpha,21,24,25-pentaacetox+)

3D MOL for NP0030366 (grabretal protolimonoid of 21,23-epoxy-3alpha,7alpha,21,24,25-pentaacetox+)

3D SDF for NP0030366 (grabretal protolimonoid of 21,23-epoxy-3alpha,7alpha,21,24,25-pentaacetox+)

3D-SDF for NP0030366 (grabretal protolimonoid of 21,23-epoxy-3alpha,7alpha,21,24,25-pentaacetox+)

PDB for NP0030366 (grabretal protolimonoid of 21,23-epoxy-3alpha,7alpha,21,24,25-pentaacetox+)

3D PDB for NP0030366 (grabretal protolimonoid of 21,23-epoxy-3alpha,7alpha,21,24,25-pentaacetox+)

SMILES for NP0030366 (grabretal protolimonoid of 21,23-epoxy-3alpha,7alpha,21,24,25-pentaacetox+)

INCHI for NP0030366 (grabretal protolimonoid of 21,23-epoxy-3alpha,7alpha,21,24,25-pentaacetox+)

Structure for NP0030366 (grabretal protolimonoid of 21,23-epoxy-3alpha,7alpha,21,24,25-pentaacetox+)

3D Structure for NP0030366 (grabretal protolimonoid of 21,23-epoxy-3alpha,7alpha,21,24,25-pentaacetox+)