NP-MRD: Showing NP-Card for Hyalodendroside B (NP0003124)

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Record Information

Version

2.0

Created at

2020-12-09 00:12:34 UTC

Updated at

2021-07-15 16:45:34 UTC

NP-MRD ID

NP0003124

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hyalodendroside B

Provided By

NPAtlas

Description

Hyalodendroside B is found in Hyalodendron and Hyalodendron sp.. Based on a literature review very few articles have been published on (1R,2S,13S,14S,16R,17R,19R)-14-(hydroxymethyl)-1,2,5,18,18-pentamethyl-8-oxo-6-(propan-2-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-9-en-16-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117063D          

108113  0  0  0  0            999 V2000
   -4.5935   -0.7595    4.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398   -1.3241    2.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575   -2.5406    2.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -0.5579    2.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -1.1054    0.9463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0892   -0.8649    1.1500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2469   -1.3739   -0.0342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2592   -2.8479    0.0437 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2880   -3.3505    1.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.7248    0.1652 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8622   -1.1574    1.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6654    0.0162    1.8498 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4627    0.5446    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351    1.0650    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101    1.2233    2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568    1.3041    3.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7778    1.2616    2.1733 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9080    1.2945    0.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5909    0.0963    0.1107 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0200    0.0242    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035   -1.1708    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    1.6740    0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5175    3.2197    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2871    1.3109   -1.2767 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2390    0.2519   -1.5203 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9853    0.5060   -0.7030 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3829    1.8232   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -0.6137   -1.0031 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8238   -1.8365   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -0.2924   -2.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0188   -1.1288   -2.4659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8294   -0.7550   -1.2433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2825   -0.8476   -1.4998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7050   -2.1365   -2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    0.2531   -2.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -0.5157   -0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4482   -0.8825   -0.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3395    0.1523   -0.3596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9962    0.0652    0.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8729    1.1329    1.0586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6734    0.8777    2.3177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5886    1.9010    2.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8379    1.3185   -0.0651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5198    2.5073    0.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1840    1.3000   -1.4346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1654    1.3109   -2.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3375    0.0355   -1.4664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7347   -0.0279   -2.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482   -1.3431    5.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    0.2933    4.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6950   -0.9039    4.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287   -2.1782    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -1.3904    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    0.2079    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325   -3.2129    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133   -3.3995   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -3.3741    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096    0.3626    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -1.4645    2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -1.9763    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    0.8443    2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -0.3640    2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1577    0.2942    2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2459    2.1310    2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    2.1590    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592    0.1433   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3123    1.0926    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7192   -0.4309   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0002   -0.4423    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6121   -1.7906    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -1.7583   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9541   -0.9920    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    3.6059    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115    3.4424    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    3.6568   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198    2.2222   -1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1641    0.9820   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    0.2970   -2.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476   -0.6937   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076    1.9139   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    1.9408   -2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    2.6840   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -1.5939   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -2.1480   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165   -2.7273   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    0.7343   -2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -0.4965   -3.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -2.2009   -2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778   -0.7827   -3.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    0.3629   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481   -2.9173   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -2.4179   -2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -1.8832   -2.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    0.9653   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995   -0.1572   -3.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    0.7801   -2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147    0.6105   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    1.1667   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057    2.0799    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0089    0.8593    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1682   -0.1124    2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691    2.7059    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5357    0.4427   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4863    2.2991    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5578    2.1961   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9912    0.8208   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0222   -0.8341   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3517    0.0338   -3.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 36  5  1  0  0  0  0
 47 38  1  0  0  0  0
 32  7  1  0  0  0  0
 28 10  1  0  0  0  0
 26 13  1  0  0  0  0
 22 14  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  5 52  1  6  0  0  0
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  8 55  1  0  0  0  0
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 41100  1  0  0  0  0
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 42102  1  0  0  0  0
 43103  1  6  0  0  0
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 45105  1  6  0  0  0
 46106  1  0  0  0  0
 47107  1  1  0  0  0
 48108  1  0  0  0  0
M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -4.5935   -0.7595    4.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398   -1.3241    2.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575   -2.5406    2.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -0.5579    2.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -1.1054    0.9463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0892   -0.8649    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -1.3739   -0.0342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2592   -2.8479    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -3.3505    1.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.7248    0.1652 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8622   -1.1574    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    0.0162    1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    0.5446    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351    1.0650    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101    1.2233    2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568    1.3041    3.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7778    1.2616    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9080    1.2945    0.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5909    0.0963    0.1107 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0200    0.0242    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035   -1.1708    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    1.6740    0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5175    3.2197    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2871    1.3109   -1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390    0.2519   -1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    0.5060   -0.7030 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3829    1.8232   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -0.6137   -1.0031 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8238   -1.8365   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -0.2924   -2.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -1.1288   -2.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -0.7550   -1.2433 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117063D          

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   -7.0222   -0.8341   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3517    0.0338   -3.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 51  1  0  0  0  0
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 48108  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003124

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3(C([H])([H])O[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])C3=C5C(=O)C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O10/c1-19(2)22-15-23(42)28-21-9-10-27-37(8,36(21,7)14-13-35(22,28)6)12-11-26-34(4,5)32(24(46-20(3)41)16-38(26,27)18-40)48-33-31(45)30(44)29(43)25(17-39)47-33/h19,22,24-27,29-33,39-40,43-45H,9-18H2,1-8H3/t22-,24+,25+,26-,27-,29+,30-,31+,32-,33-,35+,36+,37+,38+/m0/s1

> <INCHI_KEY>
CXHPXRHMWVTPLG-KGYFCOBJSA-N

> <FORMULA>
C38H60O10

> <MOLECULAR_WEIGHT>
676.888

> <EXACT_MASS>
676.418648132

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
75.71825493538105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R,6S,13S,14S,16R,17R,19R)-14-(hydroxymethyl)-1,2,5,18,18-pentamethyl-8-oxo-6-(propan-2-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-9-en-16-yl acetate

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
2.9937866256666665

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195008190482184

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209841902285918

> <JCHEM_PKA_STRONGEST_BASIC>
-2.760955213617623

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
177.10840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,6S,13S,14S,16R,17R,19R)-14-(hydroxymethyl)-6-isopropyl-1,2,5,18,18-pentamethyl-8-oxo-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-9-en-16-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -4.5935   -0.7595    4.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398   -1.3241    2.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575   -2.5406    2.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -0.5579    2.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -1.1054    0.9463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0892   -0.8649    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -1.3739   -0.0342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2592   -2.8479    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -3.3505    1.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.7248    0.1652 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8622   -1.1574    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    0.0162    1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    0.5446    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351    1.0650    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101    1.2233    2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568    1.3041    3.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7778    1.2616    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9080    1.2945    0.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5909    0.0963    0.1107 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0200    0.0242    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035   -1.1708    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    1.6740    0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5175    3.2197    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2871    1.3109   -1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390    0.2519   -1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0020   -0.6137   -1.0031 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0188   -1.1288   -2.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -0.7550   -1.2433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2825   -0.8476   -1.4998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7050   -2.1365   -2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    0.2531   -2.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -0.5157   -0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4482   -0.8825   -0.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6734    0.8777    2.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1840    1.3000   -1.4346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1654    1.3109   -2.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3375    0.0355   -1.4664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7347   -0.0279   -2.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8287   -2.1782    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3325   -3.2129    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133   -3.3995   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -3.3741    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096    0.3626    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -1.4645    2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -1.9763    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    0.8443    2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -0.3640    2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1577    0.2942    2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2459    2.1310    2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    2.1590    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592    0.1433   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3123    1.0926    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7192   -0.4309   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0002   -0.4423    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6121   -1.7906    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -1.7583   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9541   -0.9920    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9198    2.2222   -1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4778   -0.7827   -3.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    0.3629   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481   -2.9173   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -2.4179   -2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -1.8832   -2.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    0.9653   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995   -0.1572   -3.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1147    0.6105   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    1.1667   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057    2.0799    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0089    0.8593    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1682   -0.1124    2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691    2.7059    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5357    0.4427   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4863    2.2991    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5578    2.1961   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9912    0.8208   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0222   -0.8341   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3517    0.0338   -3.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 36  5  1  0
 47 38  1  0
 32  7  1  0
 28 10  1  0
 26 13  1  0
 22 14  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  6
  6 53  1  0
  6 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
 10 58  1  1
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  1
 19 66  1  6
 20 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 21 72  1  0
 23 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 27 80  1  0
 27 81  1  0
 27 82  1  0
 29 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  1
 34 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  1
 38 98  1  1
 40 99  1  1
 41100  1  0
 41101  1  0
 42102  1  0
 43103  1  6
 44104  1  0
 45105  1  6
 46106  1  0
 47107  1  1
 48108  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.593  -0.760   4.181  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.940  -1.324   2.980  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.058  -2.541   2.704  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.178  -0.558   2.114  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.540  -1.105   0.946  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.089  -0.865   1.150  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.247  -1.374  -0.034  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.259  -2.848   0.044  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.288  -3.350   1.233  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.097  -0.725   0.165  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.862  -1.157   1.358  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.665   0.016   1.850  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.463   0.545   0.700  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.635   1.065   1.056  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.310   1.223   2.380  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.657   1.304   3.450  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.778   1.262   2.173  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.908   1.295   0.675  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.591   0.096   0.111  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.020   0.024   0.697  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.904  -1.171   0.565  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.586   1.674   0.094  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.518   3.220   0.239  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.287   1.311  -1.277  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.239   0.252  -1.520  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.985   0.506  -0.703  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.383   1.823  -1.132  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.002  -0.614  -1.003  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.824  -1.837  -1.330  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.298  -0.292  -2.305  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.019  -1.129  -2.466  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.829  -0.755  -1.243  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.283  -0.848  -1.500  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.705  -2.136  -2.172  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.561   0.253  -2.545  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.101  -0.516  -0.308  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.448  -0.883  -0.396  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.340   0.152  -0.360  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.996   0.065   0.899  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.873   1.133   1.059  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.673   0.878   2.318  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.589   1.901   2.561  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.838   1.319  -0.065  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.520   2.507   0.134  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.184   1.300  -1.435  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.165   1.311  -2.400  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.338   0.036  -1.466  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.735  -0.028  -2.692  0.00  0.00           O+0
HETATM   49  H   UNK     0      -4.248  -1.343   5.083  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.305   0.293   4.348  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.695  -0.904   4.162  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.829  -2.178   0.962  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.799  -1.390   2.096  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.907   0.208   1.225  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.333  -3.213   0.122  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.113  -3.400  -0.840  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.340  -3.374   1.970  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.810   0.363   0.377  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.227  -1.464   2.219  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.600  -1.976   1.192  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.016   0.844   2.212  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.294  -0.364   2.670  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.158   0.294   2.596  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.246   2.131   2.681  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.619   2.159   0.472  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.759   0.143  -0.974  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.312   1.093   0.844  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.719  -0.431  -0.013  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.000  -0.442   1.690  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.612  -1.791   1.130  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.713  -1.758  -0.383  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.954  -0.992   1.108  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.381   3.606   0.786  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.612   3.442   0.800  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.554   3.657  -0.778  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.920   2.222  -1.853  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.164   0.982  -1.894  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.018   0.297  -2.613  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.748  -0.694  -1.244  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.308   1.914  -0.839  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.562   1.941  -2.219  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.869   2.684  -0.658  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.324  -1.594  -2.320  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.538  -2.148  -0.580  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.216  -2.727  -1.609  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.958   0.734  -2.410  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.988  -0.497  -3.153  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.234  -2.201  -2.494  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.478  -0.783  -3.380  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.640   0.363  -1.117  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.048  -2.917  -1.498  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.931  -2.418  -2.890  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.614  -1.883  -2.797  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.266   0.965  -2.077  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.099  -0.157  -3.424  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.629   0.780  -2.840  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.115   0.611  -0.220  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.912   1.167  -0.348  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.306   2.080   1.240  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.009   0.859   3.220  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.168  -0.112   2.272  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.169   2.706   2.903  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.536   0.443  -0.051  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.486   2.299   0.174  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.558   2.196  -1.503  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.991   0.821  -2.116  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.022  -0.834  -1.338  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.352   0.034  -3.455  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   36   52                                             
CONECT    6    5    7   53   54                                             
CONECT    7    6    8   10   32                                             
CONECT    8    7    9   55   56                                             
CONECT    9    8   57                                                       
CONECT   10    7   11   28   58                                             
CONECT   11   10   12   59   60                                             
CONECT   12   11   13   61   62                                             
CONECT   13   12   14   26                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   63   64                                             
CONECT   18   17   19   22   65                                             
CONECT   19   18   20   21   66                                             
CONECT   20   19   67   68   69                                             
CONECT   21   19   70   71   72                                             
CONECT   22   18   23   24   14                                             
CONECT   23   22   73   74   75                                             
CONECT   24   22   25   76   77                                             
CONECT   25   24   26   78   79                                             
CONECT   26   25   27   28   13                                             
CONECT   27   26   80   81   82                                             
CONECT   28   26   29   30   10                                             
CONECT   29   28   83   84   85                                             
CONECT   30   28   31   86   87                                             
CONECT   31   30   32   88   89                                             
CONECT   32   31   33    7   90                                             
CONECT   33   32   34   35   36                                             
CONECT   34   33   91   92   93                                             
CONECT   35   33   94   95   96                                             
CONECT   36   33   37    5   97                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   47   98                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   43   99                                             
CONECT   41   40   42  100  101                                             
CONECT   42   41  102                                                       
CONECT   43   40   44   45  103                                             
CONECT   44   43  104                                                       
CONECT   45   43   46   47  105                                             
CONECT   46   45  106                                                       
CONECT   47   45   48   38  107                                             
CONECT   48   47  108                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   27                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   34                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   35                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   38                                                            
CONECT   99   40                                                            
CONECT  100   41                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  226    0
END

RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -4.5935   -0.7595    4.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398   -1.3241    2.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575   -2.5406    2.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -0.5579    2.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -1.1054    0.9463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0892   -0.8649    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -1.3739   -0.0342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2592   -2.8479    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -3.3505    1.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.7248    0.1652 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8622   -1.1574    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    0.0162    1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    0.5446    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351    1.0650    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101    1.2233    2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568    1.3041    3.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7778    1.2616    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9080    1.2945    0.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5909    0.0963    0.1107 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0200    0.0242    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035   -1.1708    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    1.6740    0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5175    3.2197    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2871    1.3109   -1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390    0.2519   -1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    0.5060   -0.7030 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3829    1.8232   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -0.6137   -1.0031 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,2S,13S,14S,16R,17R,19R)-14-(Hydroxymethyl)-1,2,5,18,18-pentamethyl-8-oxo-6-(propan-2-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0,.0,.0,]henicos-9-en-16-yl acetic acid	Generator

Chemical Formula

C₃₈H₆₀O₁₀

Average Mass

676.8880 Da

Monoisotopic Mass

676.41865 Da

IUPAC Name

(1R,2S,5R,6S,13S,14S,16R,17R,19R)-14-(hydroxymethyl)-1,2,5,18,18-pentamethyl-8-oxo-6-(propan-2-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-9-en-16-yl acetate

Traditional Name

(1R,2S,5R,6S,13S,14S,16R,17R,19R)-14-(hydroxymethyl)-6-isopropyl-1,2,5,18,18-pentamethyl-8-oxo-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-9-en-16-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)C1CC(=O)C2=C3CC[C@H]4[C@@](C)(CC[C@H]5C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](C[C@]45CO)OC(C)=O)[C@]3(C)CCC12C

InChI Identifier

InChI=1S/C38H60O10/c1-19(2)22-15-23(42)28-21-9-10-27-37(8,36(21,7)14-13-35(22,28)6)12-11-26-34(4,5)32(24(46-20(3)41)16-38(26,27)18-40)48-33-31(45)30(44)29(43)25(17-39)47-33/h19,22,24-27,29-33,39-40,43-45H,9-18H2,1-8H3/t22?,24-,25-,26+,27+,29-,30+,31-,32+,33+,35?,36-,37-,38-/m1/s1

InChI Key

CXHPXRHMWVTPLG-KGYFCOBJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hyalodendron	NPAtlas	10650085
Hyalodendron sp.	-	KNApSAcK

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	3.38	ALOGPS
logP	2.99	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	177.11 m³·mol⁻¹	ChemAxon
Polarizability	75.72 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA014787

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10269601

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21635812

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Hyalodendroside B (NP0003124)

MOL for NP0003124 (Hyalodendroside B)

3D MOL for NP0003124 (Hyalodendroside B)

3D SDF for NP0003124 (Hyalodendroside B)

3D-SDF for NP0003124 (Hyalodendroside B)

PDB for NP0003124 (Hyalodendroside B)

3D PDB for NP0003124 (Hyalodendroside B)

SMILES for NP0003124 (Hyalodendroside B)

INCHI for NP0003124 (Hyalodendroside B)

Structure for NP0003124 (Hyalodendroside B)

3D Structure for NP0003124 (Hyalodendroside B)