NP-MRD: Showing NP-Card for 18-O-b-D-apiofuranosyl-(1-6)-b-D-glucopyranoside ofallo-murolic acid (NP0003390)

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Record Information

Version

2.0

Created at

2020-12-09 00:39:47 UTC

Updated at

2021-07-15 16:46:18 UTC

NP-MRD ID

NP0003390

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18-O-b-D-apiofuranosyl-(1-6)-b-D-glucopyranoside ofallo-murolic acid

Provided By

NPAtlas

Description

18-O-b-D-apiofuranosyl-(1-6)-b-D-glucopyranoside ofallo-murolic acid is found in Acarospora and Pleopsidium gobiense. Based on a literature review very few articles have been published on (2S,3S)-2-[(14R)-14-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117083D          

100102  0  0  0  0            999 V2000
  -13.0785    0.4564    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9622    0.0441    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1106    0.7490   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2123    1.9743   -1.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1615   -0.1707   -1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9617   -1.1609   -0.3240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9176   -0.6048    0.6237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6481   -0.3694   -0.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5658    0.1864    0.6512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2623    0.4139   -0.1224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4284    1.3710   -1.2358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2722    1.6194   -2.1107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0168    2.2225   -1.6960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2118    1.5619   -0.6342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8701    2.3047   -0.4646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0815    2.2613   -1.7499 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2071    0.8619   -2.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0343    0.0800   -1.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2281   -1.3195   -1.7348 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0755   -2.1801   -0.8176 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1717   -3.5724   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -1.6443   -0.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -1.3739    0.7037 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9650   -0.0823    0.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730    0.3007    1.3643 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1126    0.5394    0.2354 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3888    0.8582    0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3178    0.0087    0.9135 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9625    0.6832    1.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190    1.8776    1.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0596    1.3573    0.0929 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4246    1.3811    0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8306    2.1799   -1.1480 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5053    2.1771   -1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5554   -0.0493   -0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4334   -0.9033    0.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586   -0.4199    2.5635 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9739    0.1970    3.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811   -1.8613    2.5895 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9946   -2.6959    3.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166   -2.3032    1.1903 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2100   -3.6247    1.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3217   -1.2914    0.2814 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3358   -1.6263    1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9193   -2.6689    2.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7138   -0.8229    2.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4213    1.4487    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6016   -0.1898    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6357   -2.0929   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527    0.3002    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6777   -1.3801    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3987   -1.3587   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9227    0.2704   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361   -0.5643    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8889    1.1107    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457   -0.5689   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5783    0.8198    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3188    1.0893   -1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7761    2.3938   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668    2.2722   -2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    0.6232   -2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287    3.3087   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    2.2400   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    0.4944   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788    1.7321    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130    1.8005    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    3.3423   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477    2.8734   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    2.6981   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    0.3072   -2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    0.9481   -3.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    0.5375   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216    0.0131   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -1.8057   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582   -1.2120   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -2.2792    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -3.8306   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -3.5745   -2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -4.3423   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -1.6751    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    1.3775    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -0.3386   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6841    1.3586   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0247   -1.0105    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3895    2.3916    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9795    2.4970    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7976    0.4630    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2125    3.2084   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4732    1.7526   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3955    1.5957   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2651   -0.3588   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1168   -1.8422    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6209   -0.4070    2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    1.1821    3.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -1.9197    3.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -3.0708    2.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076   -2.3458    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191   -4.0117    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9472   -2.0575   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7607   -1.0078    3.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 31 35  1  0  0  0  0
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 44 46  1  0  0  0  0
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 41 23  1  0  0  0  0
 35 28  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  6 49  1  6  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
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 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
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M  END

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
  -13.0785    0.4564    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9622    0.0441    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1106    0.7490   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2123    1.9743   -1.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1615   -0.1707   -1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9617   -1.1609   -0.3240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9176   -0.6048    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6481   -0.3694   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5658    0.1864    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623    0.4139   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284    1.3710   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722    1.6194   -2.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168    2.2225   -1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    1.5619   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701    2.3047   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    2.2613   -1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5586   -0.4199    2.5635 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0811   -1.8613    2.5895 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.7166   -2.3032    1.1903 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2100   -3.6247    1.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117083D          

100102  0  0  0  0            999 V2000
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 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 43  2  1  0  0  0  0
 41 23  1  0  0  0  0
 35 28  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  6 49  1  6  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
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 15 67  1  0  0  0  0
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 16 69  1  0  0  0  0
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 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 34 90  1  0  0  0  0
 35 91  1  6  0  0  0
 36 92  1  0  0  0  0
 37 93  1  1  0  0  0
 38 94  1  0  0  0  0
 39 95  1  1  0  0  0
 40 96  1  0  0  0  0
 41 97  1  6  0  0  0
 42 98  1  0  0  0  0
 43 99  1  6  0  0  0
 46100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003390

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])C(=C([H])[H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[C@]2([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O14/c1-19(44-30-26(36)25(35)24(34)22(46-30)16-42-31-27(37)32(41,17-33)18-43-31)14-12-10-8-6-4-3-5-7-9-11-13-15-21-23(28(38)39)20(2)29(40)45-21/h19,21-27,30-31,33-37,41H,2-18H2,1H3,(H,38,39)/t19-,21+,22-,23+,24-,25+,26-,27+,30-,31-,32-/m1/s1

> <INCHI_KEY>
UENXOCGEZOWPES-BMIWMTNISA-N

> <FORMULA>
C32H54O14

> <MOLECULAR_WEIGHT>
662.77

> <EXACT_MASS>
662.351356419

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
70.37796643307922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(14R)-14-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
2.4193273636666652

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.705029577301772

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.240029349179172

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999998

> <JCHEM_REFRACTIVITY>
160.35770000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(14R)-14-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
  -13.0785    0.4564    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9622    0.0441    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1106    0.7490   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2123    1.9743   -1.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1615   -0.1707   -1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9617   -1.1609   -0.3240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9176   -0.6048    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6481   -0.3694   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5658    0.1864    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623    0.4139   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284    1.3710   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722    1.6194   -2.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168    2.2225   -1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    1.5619   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701    2.3047   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    2.2613   -1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    0.8619   -2.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343    0.0800   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -1.3195   -1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -2.1801   -0.8176 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1717   -3.5724   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -1.6443   -0.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -1.3739    0.7037 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9650   -0.0823    0.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730    0.3007    1.3643 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1126    0.5394    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    0.8582    0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3190    1.8776    1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0596    1.3573    0.0929 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4246    1.3811    0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9739    0.1970    3.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2100   -3.6247    1.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3358   -1.6263    1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9193   -2.6689    2.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6016   -0.1898    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3987   -1.3587   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9227    0.2704   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361   -0.5643    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0044    0.5375   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9056   -3.5745   -2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7976    0.4630    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1168   -1.8422    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4191   -4.0117    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  1  0
 25 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  6 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 43  2  1  0
 41 23  1  0
 35 28  1  0
  1 47  1  0
  1 48  1  0
  6 49  1  6
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
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 14 64  1  0
 14 65  1  0
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 15 67  1  0
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 16 69  1  0
 17 70  1  0
 17 71  1  0
 18 72  1  0
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 19 74  1  0
 19 75  1  0
 20 76  1  1
 21 77  1  0
 21 78  1  0
 21 79  1  0
 23 80  1  1
 25 81  1  1
 26 82  1  0
 26 83  1  0
 28 84  1  1
 30 85  1  0
 30 86  1  0
 32 87  1  0
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 33 89  1  0
 34 90  1  0
 35 91  1  6
 36 92  1  0
 37 93  1  1
 38 94  1  0
 39 95  1  1
 40 96  1  0
 41 97  1  6
 42 98  1  0
 43 99  1  6
 46100  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -13.079   0.456   0.647  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.962   0.044   0.072  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.111   0.749  -0.871  0.00  0.00           C+0
HETATM    4  O   UNK     0     -11.212   1.974  -1.207  0.00  0.00           O+0
HETATM    5  O   UNK     0     -10.162  -0.171  -1.337  0.00  0.00           O+0
HETATM    6  C   UNK     0      -9.962  -1.161  -0.324  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.918  -0.605   0.624  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.648  -0.369  -0.212  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.566   0.186   0.651  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.262   0.414  -0.122  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.428   1.371  -1.236  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.272   1.619  -2.111  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.017   2.223  -1.696  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.212   1.562  -0.634  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.870   2.305  -0.465  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.082   2.261  -1.750  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.207   0.862  -2.197  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.034   0.080  -1.198  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.228  -1.319  -1.735  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.075  -2.180  -0.818  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.172  -3.572  -1.449  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.342  -1.644  -0.648  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.640  -1.374   0.704  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.965  -0.082   0.801  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.173   0.301   1.364  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.113   0.539   0.235  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.389   0.858   0.421  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.318   0.009   0.914  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.963   0.683   1.981  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.319   1.878   1.305  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.060   1.357   0.093  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.425   1.381   0.446  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.831   2.180  -1.148  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.505   2.177  -1.528  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.555  -0.049  -0.039  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.433  -0.903   0.593  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.559  -0.420   2.563  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.974   0.197   3.719  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.081  -1.861   2.590  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.995  -2.696   3.215  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.717  -2.303   1.190  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.210  -3.625   1.284  0.00  0.00           O+0
HETATM   43  C   UNK     0     -11.322  -1.291   0.281  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.336  -1.626   1.706  0.00  0.00           C+0
HETATM   45  O   UNK     0     -11.919  -2.669   2.126  0.00  0.00           O+0
HETATM   46  O   UNK     0     -10.714  -0.823   2.661  0.00  0.00           O+0
HETATM   47  H   UNK     0     -13.421   1.449   0.396  0.00  0.00           H+0
HETATM   48  H   UNK     0     -13.602  -0.190   1.331  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.636  -2.093  -0.787  0.00  0.00           H+0
HETATM   50  H   UNK     0      -9.253   0.300   1.139  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.678  -1.380   1.386  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.399  -1.359  -0.646  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.923   0.270  -1.086  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.336  -0.564   1.430  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.889   1.111   1.169  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.946  -0.569  -0.500  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.578   0.820   0.639  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.319   1.089  -1.902  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.776   2.394  -0.849  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.667   2.272  -2.988  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.079   0.623  -2.664  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.129   3.309  -1.389  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.325   2.240  -2.616  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.051   0.494  -0.727  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.679   1.732   0.392  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.313   1.801   0.329  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.058   3.342  -0.190  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.448   2.873  -2.559  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.931   2.698  -1.474  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.708   0.307  -2.490  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.797   0.948  -3.150  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.004   0.538  -1.010  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.422   0.013  -0.256  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.244  -1.806  -1.831  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.658  -1.212  -2.743  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.572  -2.279   0.139  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.189  -3.831  -1.917  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.906  -3.575  -2.278  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.464  -4.342  -0.709  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.715  -1.675   1.257  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.916   1.377   1.726  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.097  -0.339  -0.507  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.684   1.359  -0.452  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.025  -1.010   1.155  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.389   2.392   1.007  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.979   2.497   1.947  0.00  0.00           H+0
HETATM   87  H   UNK     0      11.798   0.463   0.454  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.213   3.208  -0.964  0.00  0.00           H+0
HETATM   89  H   UNK     0      10.473   1.753  -1.942  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.396   1.596  -2.338  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.265  -0.359  -1.042  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.117  -1.842   0.418  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.621  -0.407   2.768  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.005   1.182   3.635  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.145  -1.920   3.182  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.638  -3.071   2.548  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.608  -2.346   0.537  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.419  -4.012   2.176  0.00  0.00           H+0
HETATM   99  H   UNK     0     -11.947  -2.058  -0.257  0.00  0.00           H+0
HETATM  100  H   UNK     0     -10.761  -1.008   3.641  0.00  0.00           H+0
CONECT    1    2   47   48                                                  
CONECT    2    1    3   43                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   43   49                                             
CONECT    7    6    8   50   51                                             
CONECT    8    7    9   52   53                                             
CONECT    9    8   10   54   55                                             
CONECT   10    9   11   56   57                                             
CONECT   11   10   12   58   59                                             
CONECT   12   11   13   60   61                                             
CONECT   13   12   14   62   63                                             
CONECT   14   13   15   64   65                                             
CONECT   15   14   16   66   67                                             
CONECT   16   15   17   68   69                                             
CONECT   17   16   18   70   71                                             
CONECT   18   17   19   72   73                                             
CONECT   19   18   20   74   75                                             
CONECT   20   19   21   22   76                                             
CONECT   21   20   77   78   79                                             
CONECT   22   20   23                                                       
CONECT   23   22   24   41   80                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   37   81                                             
CONECT   26   25   27   82   83                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   35   84                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   85   86                                             
CONECT   31   30   32   33   35                                             
CONECT   32   31   87                                                       
CONECT   33   31   34   88   89                                             
CONECT   34   33   90                                                       
CONECT   35   31   36   28   91                                             
CONECT   36   35   92                                                       
CONECT   37   25   38   39   93                                             
CONECT   38   37   94                                                       
CONECT   39   37   40   41   95                                             
CONECT   40   39   96                                                       
CONECT   41   39   42   23   97                                             
CONECT   42   41   98                                                       
CONECT   43    6   44    2   99                                             
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44  100                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   23                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   26                                                            
CONECT   84   28                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   46                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  204    0
END

RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
  -13.0785    0.4564    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9622    0.0441    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1106    0.7490   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2123    1.9743   -1.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1615   -0.1707   -1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9617   -1.1609   -0.3240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9176   -0.6048    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6481   -0.3694   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5658    0.1864    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623    0.4139   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284    1.3710   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722    1.6194   -2.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168    2.2225   -1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    1.5619   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701    2.3047   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    2.2613   -1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    0.8619   -2.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343    0.0800   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -1.3195   -1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -2.1801   -0.8176 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1717   -3.5724   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -1.6443   -0.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -1.3739    0.7037 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9650   -0.0823    0.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730    0.3007    1.3643 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1126    0.5394    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    0.8582    0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3178    0.0087    0.9135 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9625    0.6832    1.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190    1.8776    1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0596    1.3573    0.0929 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4246    1.3811    0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8306    2.1799   -1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053    2.1771   -1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5554   -0.0493   -0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4334   -0.9033    0.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586   -0.4199    2.5635 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9739    0.1970    3.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811   -1.8613    2.5895 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9946   -2.6959    3.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166   -2.3032    1.1903 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2100   -3.6247    1.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3217   -1.2914    0.2814 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3358   -1.6263    1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9193   -2.6689    2.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7138   -0.8229    2.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4213    1.4487    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6016   -0.1898    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6357   -2.0929   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527    0.3002    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6777   -1.3801    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3987   -1.3587   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9227    0.2704   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361   -0.5643    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8889    1.1107    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457   -0.5689   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5783    0.8198    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3188    1.0893   -1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7761    2.3938   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668    2.2722   -2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    0.6232   -2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287    3.3087   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    2.2400   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    0.4944   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788    1.7321    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130    1.8005    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    3.3423   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477    2.8734   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    2.6981   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    0.3072   -2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    0.9481   -3.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    0.5375   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216    0.0131   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -1.8057   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1893   -3.8306   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -3.5745   -2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -4.3423   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -1.6751    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    1.3775    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -0.3386   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6841    1.3586   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3895    2.3916    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9795    2.4970    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7976    0.4630    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2125    3.2084   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4732    1.7526   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3955    1.5957   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2651   -0.3588   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1168   -1.8422    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6209   -0.4070    2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    1.1821    3.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -1.9197    3.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -3.0708    2.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076   -2.3458    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191   -4.0117    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9472   -2.0575   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7607   -1.0078    3.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S)-2-[(14R)-14-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylate	Generator
18-O-b-D-Apiofuranosyl-(1-6)-b-D-glucopyranoside ofallo-murolate	Generator

Chemical Formula

C₃₂H₅₄O₁₄

Average Mass

662.7700 Da

Monoisotopic Mass

662.35136 Da

IUPAC Name

(2S,3S)-2-[(14R)-14-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

Traditional Name

(2S,3S)-2-[(14R)-14-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CCCCCCCCCCCCC[C@@H]1OC(=O)C(=C)[C@@H]1C(O)=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C32H54O14/c1-19(44-30-26(36)25(35)24(34)22(46-30)16-42-31-27(37)32(41,17-33)18-43-31)14-12-10-8-6-4-3-5-7-9-11-13-15-21-23(28(38)39)20(2)29(40)45-21/h19,21-27,30-31,33-37,41H,2-18H2,1H3,(H,38,39)/t19-,21+,22-,23+,24-,25+,26-,27+,30-,31-,32-/m1/s1

InChI Key

UENXOCGEZOWPES-BMIWMTNISA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acarospora	NPAtlas	10963458
Pleopsidium gobiense	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.65	ALOGPS
logP	2.42	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.24	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	160.36 m³·mol⁻¹	ChemAxon
Polarizability	70.38 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

NPAtlas ID

NPA002897

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439612

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101047263

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 18-O-b-D-apiofuranosyl-(1-6)-b-D-glucopyranoside ofallo-murolic acid (NP0003390)

MOL for NP0003390 (18-O-b-D-apiofuranosyl-(1-6)-b-D-glucopyranoside ofallo-murolic acid)

3D MOL for NP0003390 (18-O-b-D-apiofuranosyl-(1-6)-b-D-glucopyranoside ofallo-murolic acid)

3D SDF for NP0003390 (18-O-b-D-apiofuranosyl-(1-6)-b-D-glucopyranoside ofallo-murolic acid)

3D-SDF for NP0003390 (18-O-b-D-apiofuranosyl-(1-6)-b-D-glucopyranoside ofallo-murolic acid)

PDB for NP0003390 (18-O-b-D-apiofuranosyl-(1-6)-b-D-glucopyranoside ofallo-murolic acid)

3D PDB for NP0003390 (18-O-b-D-apiofuranosyl-(1-6)-b-D-glucopyranoside ofallo-murolic acid)

SMILES for NP0003390 (18-O-b-D-apiofuranosyl-(1-6)-b-D-glucopyranoside ofallo-murolic acid)

INCHI for NP0003390 (18-O-b-D-apiofuranosyl-(1-6)-b-D-glucopyranoside ofallo-murolic acid)

Structure for NP0003390 (18-O-b-D-apiofuranosyl-(1-6)-b-D-glucopyranoside ofallo-murolic acid)

3D Structure for NP0003390 (18-O-b-D-apiofuranosyl-(1-6)-b-D-glucopyranoside ofallo-murolic acid)