NP-MRD: Showing NP-Card for pouoside I (NP0036417)

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Record Information

Version

1.0

Created at

2021-06-20 19:35:44 UTC

Updated at

2021-06-30 00:08:03 UTC

NP-MRD ID

NP0036417

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pouoside I

Provided By

JEOL Database JEOL Logo

Description

Pouoside I belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. pouoside I is found in Lipastrotethya sp. It was first documented in 2011 (Lee, J. -H., et al.). Based on a literature review very few articles have been published on Pouoside I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121353D          

113115  0  0  0  0            999 V2000
    2.1951   -6.3313   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -5.1428   -1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -5.0027   -1.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5345   -4.5098   -2.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1294   -3.2276   -2.9871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5071   -2.8696   -4.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882   -1.7435   -4.0874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3681   -1.9601   -3.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -0.8479   -2.9324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2186   -1.2053   -1.7821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4917   -1.2348   -0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310   -0.5604   -4.2373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9208   -1.6366   -4.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -0.3754   -5.3881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7650   -0.2841   -6.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   -1.5427   -5.4579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0795   -1.2652   -6.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -3.3757   -3.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0095   -4.3505   -4.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230   -1.9832   -3.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970   -3.8513   -1.8201 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8502   -3.8972   -1.8039 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4591   -3.8608   -0.3871 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1985   -2.5547    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -1.3788   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -2.5101    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -1.3078    2.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4950   -0.7666    1.6585 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2540    0.6152    2.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    1.7690    1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    1.8512    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    3.0847    2.2640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3843    3.8700    1.7563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7785    3.5389    2.3688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0518    2.0548    2.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064    1.4451    3.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064    1.3430    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    1.9245    0.2336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0536    3.4481    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    4.0382   -0.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373    4.2019    1.5400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6701    5.6980    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    4.1042    2.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    3.8818    2.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    4.8073    2.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    5.5327    2.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    5.0311    3.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -1.6127    2.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   -1.9371    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -2.7859    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -1.6026    0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -7.1977   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -6.4988   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -5.9518   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -4.2975   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -5.2901   -3.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -4.3332   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -2.4350   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -0.8709   -3.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    0.0258   -2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -0.4648   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -2.1963   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -1.6632   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    0.3342   -4.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744   -1.4810   -5.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    0.5684   -5.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806   -0.3377   -7.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -2.4572   -5.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -1.9814   -6.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   -5.3625   -4.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -4.0149   -5.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914   -4.4215   -4.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -2.0177   -3.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -1.5800   -4.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -1.2641   -2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -3.0852   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -4.7898   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -3.0553   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -4.0056   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -4.7099    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676   -1.1532   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -0.4638    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751   -1.6039   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556   -3.4273    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851   -1.6195    3.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -0.5216    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -0.7744    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    0.6441    3.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311    1.7998   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402    1.0545   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955    2.7893   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    2.9039    3.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    3.8035    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    4.9353    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992    3.9943    3.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017    1.8727    4.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    1.6353    4.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    0.3601    3.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237    0.2850    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646    1.5938    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800    1.5656   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    6.2300    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251    5.8558    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358    6.1783    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896    4.5720    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088    3.0723    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    4.6133    3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444    6.0683    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    6.2582    3.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093    4.8228    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -3.6539    2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -2.1940    2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129   -3.1466    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 39  1  0  0  0  0
 39 38  1  0  0  0  0
 38 37  1  0  0  0  0
 37 35  2  0  0  0  0
 23 24  1  0  0  0  0
 35 36  1  0  0  0  0
 14 12  1  0  0  0  0
 41 42  1  6  0  0  0
 24 26  2  0  0  0  0
 41 43  1  0  0  0  0
 12  9  1  0  0  0  0
 39 40  2  0  0  0  0
 26 27  1  0  0  0  0
 32 44  1  0  0  0  0
  9  8  1  0  0  0  0
 28 48  1  0  0  0  0
 28 27  1  0  0  0  0
 30 31  1  0  0  0  0
  8  7  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  0  0  0  0
 23 22  1  0  0  0  0
 21 18  1  0  0  0  0
 12 13  1  0  0  0  0
 29 30  2  0  0  0  0
 30 32  1  0  0  0  0
 14 15  1  0  0  0  0
 32 33  1  0  0  0  0
 21  2  1  0  0  0  0
 18  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
  5  6  1  0  0  0  0
 34 41  1  0  0  0  0
  2  1  2  3  0  0  0
 48 49  1  0  0  0  0
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 10 11  1  0  0  0  0
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  7 16  1  0  0  0  0
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  9 10  1  0  0  0  0
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  7 59  1  1  0  0  0
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  9 60  1  1  0  0  0
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 23 79  1  0  0  0  0
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 46108  1  0  0  0  0
 46109  1  0  0  0  0
 46110  1  0  0  0  0
M  END

     RDKit          3D

113115  0  0  0  0  0  0  0  0999 V2000
    2.1951   -6.3313   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -5.1428   -1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -5.0027   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345   -4.5098   -2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -3.2276   -2.9871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5071   -2.8696   -4.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882   -1.7435   -4.0874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3681   -1.9601   -3.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -0.8479   -2.9324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2186   -1.2053   -1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4917   -1.2348   -0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310   -0.5604   -4.2373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9208   -1.6366   -4.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7650   -0.2841   -6.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   -1.5427   -5.4579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0795   -1.2652   -6.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -3.3757   -3.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0095   -4.3505   -4.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230   -1.9832   -3.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970   -3.8513   -1.8201 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8502   -3.8972   -1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -3.8608   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -2.5547    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -1.3788   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -2.5101    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -1.3078    2.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121353D          

113115  0  0  0  0            999 V2000
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 46110  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(\[H])=C(/C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])C(=C([H])C([H])([H])C(=O)C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([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/C40H62O11/c1-22(12-16-29-23(2)14-18-34(40(29,9)10)51-38-37(47)36(46)35(45)32(21-41)50-38)11-15-28(48-26(5)42)19-25(4)31(49-27(6)43)20-30-24(3)13-17-33(44)39(30,7)8/h11,13,19,28-32,34-38,41,45-47H,2,12,14-18,20-21H2,1,3-10H3/b22-11+,25-19+/t28-,29-,30-,31+,32-,34+,35+,36+,37-,38+/m1/s1

> <INCHI_KEY>
UPGALFIEDBZQHJ-UTLPFFNFSA-N

> <FORMULA>
C40H62O11

> <MOLECULAR_WEIGHT>
718.925

> <EXACT_MASS>
718.429212816

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
78.29187684345757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3E,5R,7E)-2-(acetyloxy)-10-[(1R,3S)-2,2-dimethyl-6-methylidene-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl acetate

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.511208765666664

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199328896282257

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210462048635838

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083544050513

> <JCHEM_POLAR_SURFACE_AREA>
169.05

> <JCHEM_REFRACTIVITY>
193.84030000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3E,5R,7E)-2-(acetyloxy)-10-[(1R,3S)-2,2-dimethyl-6-methylidene-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113115  0  0  0  0  0  0  0  0999 V2000
    2.1951   -6.3313   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -5.1428   -1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -5.0027   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345   -4.5098   -2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -3.2276   -2.9871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5071   -2.8696   -4.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882   -1.7435   -4.0874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3681   -1.9601   -3.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -0.8479   -2.9324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2186   -1.2053   -1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4917   -1.2348   -0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310   -0.5604   -4.2373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9208   -1.6366   -4.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -0.3754   -5.3881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7650   -0.2841   -6.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   -1.5427   -5.4579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0795   -1.2652   -6.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -3.3757   -3.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0095   -4.3505   -4.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230   -1.9832   -3.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970   -3.8513   -1.8201 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8502   -3.8972   -1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -3.8608   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -2.5547    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -1.3788   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -2.5101    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -1.3078    2.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -0.7666    1.6585 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2540    0.6152    2.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    1.7690    1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    1.8512    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    3.0847    2.2640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3843    3.8700    1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    3.5389    2.3688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0518    2.0548    2.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064    1.4451    3.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064    1.3430    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    1.9245    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    3.4481    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    4.0382   -0.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373    4.2019    1.5400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6701    5.6980    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    4.1042    2.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    3.8818    2.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    4.8073    2.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    5.5327    2.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    5.0311    3.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -1.6127    2.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   -1.9371    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -2.7859    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -1.6026    0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -7.1977   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -6.4988   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -5.9518   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -4.2975   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -5.2901   -3.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -4.3332   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -2.4350   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -0.8709   -3.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    0.0258   -2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -0.4648   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -2.1963   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -1.6632   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    0.3342   -4.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744   -1.4810   -5.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    0.5684   -5.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806   -0.3377   -7.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -2.4572   -5.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -1.9814   -6.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   -5.3625   -4.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -4.0149   -5.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914   -4.4215   -4.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -2.0177   -3.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -1.5800   -4.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -1.2641   -2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -3.0852   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2684   -3.0553   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7676   -1.1532   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4799   -0.7744    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    0.6441    3.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8402    1.0545   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955    2.7893   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    2.9039    3.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    3.8035    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    4.9353    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992    3.9943    3.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017    1.8727    4.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    1.6353    4.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    0.3601    3.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237    0.2850    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646    1.5938    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800    1.5656   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    6.2300    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251    5.8558    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358    6.1783    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896    4.5720    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088    3.0723    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    4.6133    3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444    6.0683    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    6.2582    3.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093    4.8228    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -3.6539    2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -2.1940    2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129   -3.1466    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 39  1  0
 39 38  1  0
 38 37  1  0
 37 35  2  0
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 32 44  1  0
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 28 48  1  0
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 18  5  1  0
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  4  3  1  0
  3  2  1  0
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  5  6  1  0
 34 41  1  0
  2  1  2  3
 48 49  1  0
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 10 11  1  0
 49 51  2  0
  7 16  1  0
 44 45  1  0
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 45 47  2  0
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  9 10  1  0
  7  6  1  0
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  7 59  1  1
 12 64  1  1
 14 66  1  1
 15 67  1  0
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 10 62  1  0
  9 60  1  1
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 31 91  1  0
 25 81  1  0
 25 82  1  0
 25 83  1  0
 22 77  1  0
 22 78  1  0
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  5 58  1  1
  4 56  1  0
  4 57  1  0
  3 54  1  0
  3 55  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 20 75  1  0
  1 52  1  0
  1 53  1  0
 50111  1  0
 50112  1  0
 50113  1  0
 46108  1  0
 46109  1  0
 46110  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.195  -6.331  -1.145  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.606  -5.143  -1.361  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.113  -5.003  -1.185  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.535  -4.510  -2.470  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.129  -3.228  -2.987  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.507  -2.870  -4.222  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.388  -1.744  -4.087  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.368  -1.960  -3.079  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.273  -0.848  -2.932  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.219  -1.205  -1.782  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.492  -1.235  -0.549  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.031  -0.560  -4.237  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.921  -1.637  -4.563  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.039  -0.375  -5.388  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.765  -0.284  -6.625  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.055  -1.543  -5.458  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.079  -1.265  -6.479  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.677  -3.376  -3.189  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.010  -4.351  -4.339  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.223  -1.983  -3.594  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.297  -3.851  -1.820  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.850  -3.897  -1.804  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.459  -3.861  -0.387  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.199  -2.555   0.349  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.006  -1.379  -0.135  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.288  -2.510   1.343  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.855  -1.308   2.146  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.495  -0.767   1.659  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.254   0.615   2.216  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.103   1.769   1.530  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.221   1.851   0.028  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.845   3.085   2.264  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.384   3.870   1.756  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.779   3.539   2.369  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.052   2.055   2.538  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.806   1.445   3.890  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.606   1.343   1.542  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.042   1.925   0.234  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.054   3.448   0.204  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.205   4.038  -0.870  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.937   4.202   1.540  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.670   5.698   1.279  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.292   4.104   2.274  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.032   3.882   2.032  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.322   4.807   2.986  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.582   5.533   2.626  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.657   5.031   3.987  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.455  -1.613   2.191  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.561  -1.937   1.348  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.562  -2.786   2.072  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.671  -1.603   0.175  0.00  0.00           O+0
HETATM   52  H   UNK     0       1.618  -7.198  -0.833  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.257  -6.499  -1.278  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.352  -5.952  -0.892  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.084  -4.298  -0.370  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.500  -5.290  -3.241  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.602  -4.333  -2.293  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.027  -2.435  -2.243  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.772  -0.871  -3.833  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.674   0.026  -2.646  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.017  -0.465  -1.677  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.663  -2.196  -1.919  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.631  -1.663  -0.745  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.655   0.334  -4.131  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.174  -1.481  -5.497  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.493   0.568  -5.268  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.081  -0.338  -7.324  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.574  -2.457  -5.771  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.418  -1.981  -6.389  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.641  -5.362  -4.148  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.570  -4.015  -5.285  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.091  -4.422  -4.496  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.279  -2.018  -3.876  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.690  -1.580  -4.462  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.113  -1.264  -2.774  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.004  -3.085  -1.089  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.213  -4.790  -2.327  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.268  -3.055  -2.361  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.544  -4.006  -0.465  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.096  -4.710   0.203  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.768  -1.153  -1.179  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.831  -0.464   0.434  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.075  -1.604  -0.066  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.756  -3.427   1.599  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.785  -1.619   3.197  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.615  -0.522   2.110  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.480  -0.774   0.565  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.188   0.644   3.303  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.231   1.800  -0.436  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.840   1.054  -0.393  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.696   2.789  -0.279  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.756   2.904   3.341  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.431   3.804   0.663  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.198   4.935   1.948  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.799   3.994   3.370  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.502   1.873   4.620  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.792   1.635   4.244  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.955   0.360   3.884  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.824   0.285   1.675  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.065   1.594   0.022  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.380   1.566  -0.561  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.465   6.230   2.215  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.825   5.856   0.601  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.536   6.178   0.807  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.090   4.572   1.684  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.609   3.072   2.454  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.248   4.613   3.243  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.444   6.068   1.683  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.819   6.258   3.409  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.409   4.823   2.549  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.064  -3.654   2.512  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.058  -2.194   2.845  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.313  -3.147   1.364  0.00  0.00           H+0
CONECT    1    2   52   53                                                  
CONECT    2   21    3    1                                                  
CONECT    3    4    2   54   55                                             
CONECT    4    5    3   56   57                                             
CONECT    5   18    4    6   58                                             
CONECT    6    5    7                                                       
CONECT    7    8   16    6   59                                             
CONECT    8    9    7                                                       
CONECT    9   12    8   10   60                                             
CONECT   10   11    9   61   62                                             
CONECT   11   10   63                                                       
CONECT   12   14    9   13   64                                             
CONECT   13   12   65                                                       
CONECT   14   12   15   16   66                                             
CONECT   15   14   67                                                       
CONECT   16   17    7   14   68                                             
CONECT   17   16   69                                                       
CONECT   18   21    5   19   20                                             
CONECT   19   18   70   71   72                                             
CONECT   20   18   73   74   75                                             
CONECT   21   18    2   22   76                                             
CONECT   22   23   21   77   78                                             
CONECT   23   24   22   79   80                                             
CONECT   24   23   26   25                                                  
CONECT   25   24   81   82   83                                             
CONECT   26   24   27   84                                                  
CONECT   27   26   28   85   86                                             
CONECT   28   48   27   29   87                                             
CONECT   29   28   30   88                                                  
CONECT   30   31   29   32                                                  
CONECT   31   30   89   90   91                                             
CONECT   32   44   30   33   92                                             
CONECT   33   32   34   93   94                                             
CONECT   34   41   35   33   95                                             
CONECT   35   37   36   34                                                  
CONECT   36   35   96   97   98                                             
CONECT   37   38   35   99                                                  
CONECT   38   39   37  100  101                                             
CONECT   39   41   38   40                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   34                                             
CONECT   42   41  102  103  104                                             
CONECT   43   41  105  106  107                                             
CONECT   44   32   45                                                       
CONECT   45   44   47   46                                                  
CONECT   46   45  108  109  110                                             
CONECT   47   45                                                            
CONECT   48   28   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49  111  112  113                                             
CONECT   51   49                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    7                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   31                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   36                                                            
CONECT   97   36                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   42                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   43                                                            
CONECT  107   43                                                            
CONECT  108   46                                                            
CONECT  109   46                                                            
CONECT  110   46                                                            
CONECT  111   50                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  230    0
END

RDKit          3D

113115  0  0  0  0  0  0  0  0999 V2000
    2.1951   -6.3313   -1.1451 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

C₄₀H₆₂O₁₁

Average Mass

718.9250 Da

Monoisotopic Mass

718.42921 Da

IUPAC Name

(2S,3E,5R,7E)-2-(acetyloxy)-10-[(1R,3S)-2,2-dimethyl-6-methylidene-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(\[H])=C(/C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])C(=C([H])C([H])([H])C(=O)C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([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/C40H62O11/c1-22(12-16-29-23(2)14-18-34(40(29,9)10)51-38-37(47)36(46)35(45)32(21-41)50-38)11-15-28(48-26(5)42)19-25(4)31(49-27(6)43)20-30-24(3)13-17-33(44)39(30,7)8/h11,13,19,28-32,34-38,41,45-47H,2,12,14-18,20-21H2,1,3-10H3/b22-11+,25-19+/t28-,29-,30-,31+,32-,34+,35+,36+,37-,38+/m1/s1

InChI Key

UPGALFIEDBZQHJ-UTLPFFNFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lipastrotethya sp.	JEOL database	Lee, J. -H., et al, J. Nat. Prod. 74, 2563 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty alcohol ester
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Carboxylic acid ester
Ketone
Cyclic ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

triterpenoid saponin (CHEBI:69160 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.46	ALOGPS
logP	4.51	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	193.84 m³·mol⁻¹	ChemAxon
Polarizability	78.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28478131

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56926619

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee, J. -H., et al. (2011). Lee, J. -H., et al, J. Nat. Prod. 74, 2563 (2011). J. Nat. Prod..

Showing NP-Card for pouoside I (NP0036417)

MOL for NP0036417 (pouoside I)

3D MOL for NP0036417 (pouoside I)

3D SDF for NP0036417 (pouoside I)

3D-SDF for NP0036417 (pouoside I)

PDB for NP0036417 (pouoside I)

3D PDB for NP0036417 (pouoside I)

SMILES for NP0036417 (pouoside I)

INCHI for NP0036417 (pouoside I)

Structure for NP0036417 (pouoside I)

3D Structure for NP0036417 (pouoside I)