NP-MRD: Showing NP-Card for (+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+ (NP0033668)

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Record Information

Version

1.0

Created at

2021-06-20 17:37:23 UTC

Updated at

2021-06-30 00:03:35 UTC

NP-MRD ID

NP0033668

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+

Provided By

JEOL Database JEOL Logo

Description

(+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+ is found in Campanula medium and Iodes cirrhosa. It was first documented in 2008 (Gan, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119373D          

 74 76  0  0  0  0            999 V2000
    2.5753    2.8746    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    2.7326    1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    1.4545    1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    0.2863    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -0.9666    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -2.2382    1.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3301   -3.1322    2.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -2.8967   -0.2550 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4797   -4.4111   -0.2470 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6141   -5.1164    0.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -2.3572   -1.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   -1.1834   -1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -1.0505   -2.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    0.1752   -2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    1.2789   -2.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007    2.6227   -3.4290 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.8345    2.3184   -1.2530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0863    2.6272   -1.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    3.0243   -1.9701 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.5013   -0.1060   -1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1347   -2.7750   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   -4.8221   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1868   -0.6852   -2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7616    0.4231   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4841    0.5596   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9289    2.6861   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0753    3.5982   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106    2.7833   -3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602    4.8366   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    1.9638   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220   -2.0651   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -1.4596   -2.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054   -0.8514   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
M  END

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    2.5753    2.8746    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    2.7326    1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    1.4545    1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    0.2863    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5632   -2.2382    1.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3301   -3.1322    2.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -2.8967   -0.2550 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0352   -2.3572   -1.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0824    0.1752   -2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    1.2789   -2.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007    2.6227   -3.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0786    3.2114   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    3.2422   -2.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0
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 29 30  1  0
 32 12  2  0
 23 24  1  0
 36 35  1  0
 20 19  1  0
 18 19  1  0
 12 13  1  0
 33 34  1  0
 22 23  1  0
  7 44  1  0
  8 45  1  6
  6 43  1  6
  9 46  1  0
  9 47  1  0
  4 42  1  0
 36 73  1  0
 35 72  1  0
 38 74  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 10 48  1  0
 31 68  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  1
 25 62  1  6
 26 63  1  0
 27 64  1  1
 28 65  1  0
 29 66  1  6
 30 67  1  0
 23 59  1  0
 23 60  1  0
 22 58  1  1
 24 61  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
M  END


  Mrv1652306202119373D          

 74 76  0  0  0  0            999 V2000
    2.5753    2.8746    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    2.7326    1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    1.4545    1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    0.2863    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -0.9666    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -2.2382    1.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3301   -3.1322    2.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -2.8967   -0.2550 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4797   -4.4111   -0.2470 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6141   -5.1164    0.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -2.3572   -1.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   -1.1834   -1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -1.0505   -2.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    0.1752   -2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    1.2789   -2.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007    2.6227   -3.4290 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0571    3.6245   -2.2926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0786    3.2114   -1.3605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3138    3.2422   -2.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    2.5866   -1.3419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2076    1.1727   -1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266    0.4566   -0.7282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9152   -1.0373   -0.8857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7722   -1.3732   -2.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6276    0.8015   -1.2589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6385    0.2008   -0.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345    2.3184   -1.2530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0863    2.6272   -1.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    3.0243   -1.9701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8794    4.4447   -1.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    1.1241   -2.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -0.1060   -1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -0.1297   -1.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -1.1916   -1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -1.0282    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    0.1327    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    1.3569    1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    2.4863    2.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856    2.5137    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    2.3724    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    3.9419    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    0.3230    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364   -2.0110    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -2.5840    3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -2.7750   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   -4.8221   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190   -4.6207    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -4.7041    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -1.8893   -2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    0.2715   -3.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    2.5042   -4.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    3.0289   -4.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874    4.5938   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726    3.7590   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    2.2171   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    3.9249   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071    2.9028   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    0.7057    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6912   -1.6699   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611   -1.2761   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868   -0.6852   -2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7616    0.4231   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4841    0.5596   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9289    2.6861   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0753    3.5982   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106    2.7833   -3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602    4.8366   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    1.9638   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220   -2.0651   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -1.4596   -2.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054   -0.8514   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124   -1.9884    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    0.0823    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    3.2095    2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
 35  5  2  0  0  0  0
 13 14  2  0  0  0  0
  5  4  1  0  0  0  0
 14 15  1  0  0  0  0
 15 31  2  0  0  0  0
 37 38  1  0  0  0  0
 15 16  1  0  0  0  0
  8  9  1  0  0  0  0
 16 17  1  0  0  0  0
  3  2  1  0  0  0  0
 17 18  1  0  0  0  0
  4  3  2  0  0  0  0
 32 33  1  0  0  0  0
 12 11  1  0  0  0  0
  2  1  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  9 10  1  0  0  0  0
  3 37  1  0  0  0  0
  8 11  1  0  0  0  0
  6  5  1  0  0  0  0
 37 36  2  0  0  0  0
 31 32  1  0  0  0  0
 20 29  1  0  0  0  0
 29 27  1  0  0  0  0
 27 25  1  0  0  0  0
 25 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 32 12  2  0  0  0  0
 23 24  1  0  0  0  0
 36 35  1  0  0  0  0
 20 19  1  0  0  0  0
 18 19  1  0  0  0  0
 12 13  1  0  0  0  0
 33 34  1  0  0  0  0
 22 23  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  6  0  0  0
  6 43  1  6  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  4 42  1  0  0  0  0
 36 73  1  0  0  0  0
 35 72  1  0  0  0  0
 38 74  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 10 48  1  0  0  0  0
 31 68  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 20 57  1  1  0  0  0
 25 62  1  6  0  0  0
 26 63  1  0  0  0  0
 27 64  1  1  0  0  0
 28 65  1  0  0  0  0
 29 66  1  6  0  0  0
 30 67  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 22 58  1  1  0  0  0
 24 61  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O12/c1-34-18-11-15(6-7-16(18)29)22(30)20(12-27)37-17-8-5-14(10-19(17)35-2)4-3-9-36-26-25(33)24(32)23(31)21(13-28)38-26/h5-8,10-11,20-33H,3-4,9,12-13H2,1-2H3/t20-,21+,22+,23+,24-,25+,26+/m0/s1

> <INCHI_KEY>
NFUHNVZGHNEYRG-BSPORCGRSA-N

> <FORMULA>
C26H36O12

> <MOLECULAR_WEIGHT>
540.562

> <EXACT_MASS>
540.220676599

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.075047995555934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-[3-(4-{[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-0.1444856123333334

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.18816208794292

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.906545924485469

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105560993

> <JCHEM_POLAR_SURFACE_AREA>
187.76

> <JCHEM_REFRACTIVITY>
132.55130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-[3-(4-{[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    2.5753    2.8746    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    2.7326    1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    1.4545    1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    0.2863    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -0.9666    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -2.2382    1.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3301   -3.1322    2.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -2.8967   -0.2550 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4797   -4.4111   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141   -5.1164    0.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -2.3572   -1.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   -1.1834   -1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -1.0505   -2.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    0.1752   -2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    1.2789   -2.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007    2.6227   -3.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    3.6245   -2.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    3.2114   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    3.2422   -2.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    2.5866   -1.3419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2076    1.1727   -1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266    0.4566   -0.7282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9152   -1.0373   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -1.3732   -2.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6276    0.8015   -1.2589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6385    0.2008   -0.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345    2.3184   -1.2530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0863    2.6272   -1.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    3.0243   -1.9701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8794    4.4447   -1.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    1.1241   -2.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -0.1060   -1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -0.1297   -1.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -1.1916   -1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -1.0282    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    0.1327    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    1.3569    1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    2.4863    2.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856    2.5137    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    2.3724    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    3.9419    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    0.3230    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364   -2.0110    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -2.5840    3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -2.7750   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   -4.8221   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190   -4.6207    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -4.7041    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -1.8893   -2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    0.2715   -3.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    2.5042   -4.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    3.0289   -4.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874    4.5938   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726    3.7590   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    2.2171   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    3.9249   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071    2.9028   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    0.7057    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6912   -1.6699   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611   -1.2761   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868   -0.6852   -2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7616    0.4231   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4841    0.5596   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9289    2.6861   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0753    3.5982   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106    2.7833   -3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602    4.8366   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    1.9638   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220   -2.0651   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -1.4596   -2.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054   -0.8514   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124   -1.9884    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    0.0823    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    3.2095    2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
 35  5  2  0
 13 14  2  0
  5  4  1  0
 14 15  1  0
 15 31  2  0
 37 38  1  0
 15 16  1  0
  8  9  1  0
 16 17  1  0
  3  2  1  0
 17 18  1  0
  4  3  2  0
 32 33  1  0
 12 11  1  0
  2  1  1  0
  6  7  1  0
  8  6  1  0
  9 10  1  0
  3 37  1  0
  8 11  1  0
  6  5  1  0
 37 36  2  0
 31 32  1  0
 20 29  1  0
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 21 20  1  0
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 23 24  1  0
 36 35  1  0
 20 19  1  0
 18 19  1  0
 12 13  1  0
 33 34  1  0
 22 23  1  0
  7 44  1  0
  8 45  1  6
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  9 47  1  0
  4 42  1  0
 36 73  1  0
 35 72  1  0
 38 74  1  0
  1 39  1  0
  1 40  1  0
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 23 59  1  0
 23 60  1  0
 22 58  1  1
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 34 69  1  0
 34 70  1  0
 34 71  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       2.575   2.875   1.311  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.195   2.733   1.632  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.697   1.454   1.635  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.418   0.286   1.382  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.777  -0.967   1.392  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.563  -2.238   1.112  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.330  -3.132   2.215  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.204  -2.897  -0.255  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.480  -4.411  -0.247  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.614  -5.116   0.636  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.035  -2.357  -1.306  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.608  -1.183  -1.860  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.329  -1.050  -2.404  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.082   0.175  -2.933  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.779   1.279  -2.934  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.301   2.623  -3.429  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.057   3.624  -2.293  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.079   3.211  -1.361  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.314   3.242  -2.076  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.356   2.587  -1.342  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.208   1.173  -1.452  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.227   0.457  -0.728  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.915  -1.037  -0.886  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.772  -1.373  -2.268  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.628   0.802  -1.259  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.638   0.201  -0.443  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.835   2.318  -1.253  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.086   2.627  -1.887  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.689   3.024  -1.970  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.879   4.445  -1.869  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.077   1.124  -2.435  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.501  -0.106  -1.927  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.779  -0.130  -1.426  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.566  -1.192  -1.966  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.599  -1.028   1.679  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.321   0.133   1.946  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.670   1.357   1.917  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.403   2.486   2.165  0.00  0.00           O+0
HETATM   39  H   UNK     0       2.786   2.514   0.300  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.206   2.372   2.052  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.815   3.942   1.339  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.480   0.323   1.155  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.636  -2.011   1.127  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.322  -2.584   3.022  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.135  -2.775  -0.464  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.337  -4.822  -1.253  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.519  -4.621   0.031  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.747  -4.704   1.517  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.361  -1.889  -2.425  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.091   0.272  -3.329  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.609   2.504  -4.031  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.059   3.029  -4.111  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.187   4.594  -2.744  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.973   3.759  -1.705  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.896   2.217  -0.944  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.144   3.925  -0.531  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.307   2.903  -0.291  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.158   0.706   0.339  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.691  -1.670  -0.446  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.961  -1.276  -0.406  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.187  -0.685  -2.637  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.762   0.423  -2.280  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.484   0.560  -0.782  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.929   2.686  -0.223  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.075   3.598  -2.011  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.711   2.783  -3.040  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.060   4.837  -2.233  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.768   1.964  -2.436  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.522  -2.065  -1.308  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.275  -1.460  -2.988  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.605  -0.851  -1.994  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.112  -1.988   1.700  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.380   0.082   2.176  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.746   3.209   2.177  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   37                                                  
CONECT    4    5    3   42                                                  
CONECT    5   35    4    6                                                  
CONECT    6    7    8    5   43                                             
CONECT    7    6   44                                                       
CONECT    8    9    6   11   45                                             
CONECT    9    8   10   46   47                                             
CONECT   10    9   48                                                       
CONECT   11   12    8                                                       
CONECT   12   11   32   13                                                  
CONECT   13   14   12   49                                                  
CONECT   14   13   15   50                                                  
CONECT   15   14   31   16                                                  
CONECT   16   15   17   51   52                                             
CONECT   17   16   18   53   54                                             
CONECT   18   17   19   55   56                                             
CONECT   19   20   18                                                       
CONECT   20   29   21   19   57                                             
CONECT   21   22   20                                                       
CONECT   22   25   21   23   58                                             
CONECT   23   24   22   59   60                                             
CONECT   24   23   61                                                       
CONECT   25   27   22   26   62                                             
CONECT   26   25   63                                                       
CONECT   27   29   25   28   64                                             
CONECT   28   27   65                                                       
CONECT   29   20   27   30   66                                             
CONECT   30   29   67                                                       
CONECT   31   15   32   68                                                  
CONECT   32   33   31   12                                                  
CONECT   33   32   34                                                       
CONECT   34   33   69   70   71                                             
CONECT   35    5   36   72                                                  
CONECT   36   37   35   73                                                  
CONECT   37   38    3   36                                                  
CONECT   38   37   74                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    4                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   20                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   38                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

RDKit          3D

74 76  0  0  0  0  0  0  0  0999 V2000
    2.5753    2.8746    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    2.7326    1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    1.4545    1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    0.2863    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -0.9666    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -2.2382    1.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3301   -3.1322    2.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -2.8967   -0.2550 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4797   -4.4111   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141   -5.1164    0.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -2.3572   -1.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   -1.1834   -1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -1.0505   -2.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    0.1752   -2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    1.2789   -2.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007    2.6227   -3.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    3.6245   -2.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    3.2114   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3557    2.5866   -1.3419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2076    1.1727   -1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266    0.4566   -0.7282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9152   -1.0373   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -1.3732   -2.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6276    0.8015   -1.2589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6385    0.2008   -0.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345    2.3184   -1.2530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0863    2.6272   -1.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    3.0243   -1.9701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8794    4.4447   -1.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    1.1241   -2.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -0.1060   -1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -0.1297   -1.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -1.1916   -1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -1.0282    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    0.1327    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    1.3569    1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    2.4863    2.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856    2.5137    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    2.3724    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    3.9419    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    0.3230    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364   -2.0110    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -2.5840    3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -2.7750   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   -4.8221   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190   -4.6207    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -4.7041    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -1.8893   -2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    0.2715   -3.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    2.5042   -4.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    3.0289   -4.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874    4.5938   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726    3.7590   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1437    3.9249   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1579    0.7057    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6912   -1.6699   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611   -1.2761   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868   -0.6852   -2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7616    0.4231   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4841    0.5596   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9289    2.6861   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0753    3.5982   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106    2.7833   -3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602    4.8366   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    1.9638   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220   -2.0651   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -1.4596   -2.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054   -0.8514   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124   -1.9884    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    0.0823    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    3.2095    2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
 35  5  2  0
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 34 71  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆O₁₂

Average Mass

540.5620 Da

Monoisotopic Mass

540.22068 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-[3-(4-{[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-[3-(4-{[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C26H36O12/c1-34-18-11-15(6-7-16(18)29)22(30)20(12-27)37-17-8-5-14(10-19(17)35-2)4-3-9-36-26-25(33)24(32)23(31)21(13-28)38-26/h5-8,10-11,20-33H,3-4,9,12-13H2,1-2H3/t20-,21+,22+,23+,24-,25+,26+/m0/s1

InChI Key

NFUHNVZGHNEYRG-BSPORCGRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Campanula medium	LOTUS Database	35616633
Iodes cirrhosa	JEOL database	Gan, M., et al, J. Nat. Prod. 71, 647 (2008)

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	0.39	ALOGPS
logP	-0.14	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	187.76 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	132.55 m³·mol⁻¹	ChemAxon
Polarizability	53.08 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

Not Available

References

General References

Gan, M., et al. (2008). Gan, M., et al, J. Nat. Prod. 71, 647 (2008) . J. Nat. Prod..

Showing NP-Card for (+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+ (NP0033668)

MOL for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+)

3D MOL for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+)

3D SDF for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+)

3D-SDF for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+)

PDB for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+)

3D PDB for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+)

SMILES for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+)

INCHI for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+)

Structure for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+)

3D Structure for NP0033668 ((+)-(7S,8S)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-4'-oxyneolignan-9'-O-D+)