NP-MRD: Showing NP-Card for 24-epi-6β,16β-diacetoxy-25-hydroxy-3,7-dioxo-29-nordammara-1,17(20)-diene-21,24-lactone (NP0018517)

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Record Information

Version

1.0

Created at

2021-01-06 03:07:32 UTC

Updated at

2021-07-15 17:28:26 UTC

NP-MRD ID

NP0018517

Secondary Accession Numbers

None

Natural Product Identification

Common Name

24-epi-6β,16β-diacetoxy-25-hydroxy-3,7-dioxo-29-nordammara-1,17(20)-diene-21,24-lactone

Provided By

NPAtlas

Description

24-epi-6β,16β-diacetoxy-25-hydroxy-3,7-dioxo-29-nordammara-1,17(20)-diene-21,24-lactone is found in Aspergillus and Aspergillus fumigatus. It was first documented in 2018 (PMID: 30070829). Based on a literature review very few articles have been published on (1S,2R,6S,7S,8S,10S,11S,13S,15R)-8-(acetyloxy)-14-[(6S)-6-(2-hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-2,6,10,11-tetramethyl-5,9-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-13-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107413D          

 88 92  0  0  0  0            999 V2000
    2.0717   -3.1641   -4.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -1.8154   -3.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -1.0531   -4.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0372   -0.1907   -1.9665 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6868    0.6367   -1.9758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0636   -0.1961   -1.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.4674    0.8917    1.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.6416    0.4356   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4999    1.4856    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5872    1.4366    3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    2.0717   -3.1641   -4.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -1.8154   -3.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0306    2.1292   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    1.5326    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    2.4258    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    2.3297   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4952    0.5898   -2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9958    1.6600   -3.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2233    0.0538   -3.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999    1.4856    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    0.1253    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342    2.7418    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7786    2.1477    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913    2.3191    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751   -1.1310    3.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797    0.5594    3.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   -1.8598    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -0.1940    3.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -2.4732    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -1.3509   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107   -2.0931    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -1.7831    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -0.1942    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.2472    3.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108   -1.0134    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    1.7999    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    0.5450    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6338   -0.4990    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8255   -0.4577    2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9558    2.1308   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471    2.4597    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387    3.3232    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    1.4366    3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
  9 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  1
 35 40  1  0
 40 41  1  0
 41 42  2  0
 31  5  1  0
 41 32  1  0
 13  7  1  0
 29 22  1  0
 29 12  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  6
  6 47  1  0
  6 48  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  1
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  6
 14 58  1  0
 14 59  1  0
 14 60  1  0
 17 61  1  1
 20 62  1  0
 20 63  1  0
 20 64  1  0
 22 65  1  1
 23 66  1  6
 24 67  1  0
 24 68  1  0
 24 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  6
 37 82  1  0
 37 83  1  0
 37 84  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  0
M  END


  Mrv1652307042107413D          

 88 92  0  0  0  0            999 V2000
    2.0717   -3.1641   -4.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -1.8154   -3.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -1.0531   -4.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -1.3738   -2.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -0.1907   -1.9665 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6868    0.6367   -1.9758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0636   -0.1961   -1.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4965   -1.4281   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277   -0.4529    0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4906   -1.5560    0.9605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7600   -1.0432    1.7191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7414   -0.7081    0.6189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2708    0.3638   -0.3322 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3725    0.6995   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874    0.5728   -2.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4376    2.7699   -2.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8717    2.0215    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5743   -0.0274    2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5040   -0.3474    3.2215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1969   -0.7416    2.5891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1522   -0.5440    1.0934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0623   -1.6497    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -0.4060   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -0.4879    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -0.7029    1.5505 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8635   -0.1843    2.0618 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4674    0.8917    1.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8386    1.3026    1.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8174    0.1494    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421    2.3771    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043    1.7744    2.9973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    0.4356   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278   -0.3693   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -0.9578   -1.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -3.2896   -4.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666   -3.2813   -5.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -3.9075   -3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    0.4337   -2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001    1.6309   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    0.6111   -3.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -2.3369   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -1.5552   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1481   -2.4462    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -1.8565    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -0.2661    2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0306    2.1292   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6108   -1.0134    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6338   -0.4990    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8255   -0.4577    2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8387    3.3232    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    1.4366    3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 27 28  1  0  0  0  0
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  9 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 36 38  1  0  0  0  0
 36 39  1  1  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 31  5  1  0  0  0  0
 41 32  1  0  0  0  0
 13  7  1  0  0  0  0
 29 22  1  0  0  0  0
 29 12  1  0  0  0  0
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  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  5 46  1  6  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  1  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  6  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 17 61  1  1  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 22 65  1  1  0  0  0
 23 66  1  6  0  0  0
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 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 27 70  1  0  0  0  0
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 30 75  1  0  0  0  0
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 33 77  1  0  0  0  0
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 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 39 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018517

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C(=C2/[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]3(C(=O)[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])[C@@]([H])(C(=O)C([H])([H])C([H])([H])[C@]23C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H46O9/c1-16-21(36)13-14-31(6)23-11-10-20-25(19-9-12-24(30(4,5)39)42-29(19)38)22(40-17(2)34)15-32(20,7)33(23,8)28(37)27(26(16)31)41-18(3)35/h16,20,22-24,26-27,39H,9-15H2,1-8H3/b25-19-/t16-,20+,22+,23+,24+,26-,27+,31-,32+,33-/m1/s1

> <INCHI_KEY>
WTHKHCCTZZPZPB-JIGOLBMKSA-N

> <FORMULA>
C33H46O9

> <MOLECULAR_WEIGHT>
586.722

> <EXACT_MASS>
586.314183061

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
64.31859006089573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6S,7S,8S,10S,11S,13S,15R)-8-(acetyloxy)-14-[(3Z,6S)-6-(2-hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-2,6,10,11-tetramethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.854288372666666

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.80494988774833

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.30026355027114

> <JCHEM_PKA_STRONGEST_BASIC>
-3.10426765528183

> <JCHEM_POLAR_SURFACE_AREA>
133.27

> <JCHEM_REFRACTIVITY>
151.72090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S,7S,8S,10S,11S,13S,15R)-8-(acetyloxy)-14-[(3Z,6S)-6-(2-hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-2,6,10,11-tetramethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    2.0717   -3.1641   -4.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -1.8154   -3.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -1.0531   -4.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -1.3738   -2.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -0.1907   -1.9665 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6868    0.6367   -1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   -0.1961   -1.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4965   -1.4281   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277   -0.4529    0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4906   -1.5560    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -1.0432    1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -0.7081    0.6189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2708    0.3638   -0.3322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9160    1.6458    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    0.6995   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874    0.5728   -2.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306    1.2131   -0.6428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6967    0.7251   -1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546    1.5343   -2.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6204    0.8982   -2.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4376    2.7699   -2.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113    0.7491    0.7710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3184    0.6161    0.9747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8717    2.0215    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5743   -0.0274    2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7257   -0.2911    2.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -0.3474    3.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -0.7416    2.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522   -0.5440    1.0934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0623   -1.6497    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -0.4060   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -0.4879    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -0.7029    1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -0.1843    2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    0.8917    1.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8386    1.3026    1.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8174    0.1494    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421    2.3771    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043    1.7744    2.9973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    0.4356   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278   -0.3693   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -0.9578   -1.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -3.2896   -4.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666   -3.2813   -5.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -3.9075   -3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    0.4337   -2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001    1.6309   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    0.6111   -3.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -2.3369   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -1.5552   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -1.2899   -2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424    0.4890    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481   -2.4462    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -1.8565    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -0.2661    2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503   -1.9285    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406   -1.6856    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    2.1292   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    1.5326    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    2.4258    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    2.3297   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4952    0.5898   -2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9958    1.6600   -3.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2233    0.0538   -3.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999    1.4856    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    0.1253    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342    2.7418    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7786    2.1477    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913    2.3191    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751   -1.1310    3.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797    0.5594    3.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   -1.8598    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -0.1940    3.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -2.4732    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -1.3509   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107   -2.0931    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -1.7831    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -0.1942    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.2472    3.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108   -1.0134    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    1.7999    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    0.5450    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6338   -0.4990    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8255   -0.4577    2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9558    2.1308   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471    2.4597    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387    3.3232    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    1.4366    3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
  9 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  1
 35 40  1  0
 40 41  1  0
 41 42  2  0
 31  5  1  0
 41 32  1  0
 13  7  1  0
 29 22  1  0
 29 12  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  6
  6 47  1  0
  6 48  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  1
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  6
 14 58  1  0
 14 59  1  0
 14 60  1  0
 17 61  1  1
 20 62  1  0
 20 63  1  0
 20 64  1  0
 22 65  1  1
 23 66  1  6
 24 67  1  0
 24 68  1  0
 24 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  6
 37 82  1  0
 37 83  1  0
 37 84  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       2.072  -3.164  -4.316  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.429  -1.815  -3.803  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.230  -1.053  -4.392  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.870  -1.374  -2.642  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.037  -0.191  -1.966  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.687   0.637  -1.976  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.064  -0.196  -1.038  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.497  -1.428  -1.803  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.928  -0.453   0.076  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.491  -1.556   0.961  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.760  -1.043   1.719  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.741  -0.708   0.619  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.271   0.364  -0.332  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.916   1.646   0.399  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.373   0.700  -1.238  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.287   0.573  -2.434  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.631   1.213  -0.643  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.697   0.725  -1.467  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.555   1.534  -2.157  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.620   0.898  -2.977  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.438   2.770  -2.095  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.811   0.749   0.771  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.318   0.616   0.975  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.872   2.022   1.063  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.574  -0.027   2.283  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.726  -0.291   2.569  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.504  -0.347   3.221  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.197  -0.742   2.589  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.152  -0.544   1.093  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.062  -1.650   0.523  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.223  -0.406  -0.514  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.398  -0.488   0.088  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.561  -0.703   1.551  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.864  -0.184   2.062  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.467   0.892   1.194  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.839   1.303   1.687  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.817   0.149   1.616  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.342   2.377   0.731  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.804   1.774   2.997  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.642   0.436  -0.139  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.628  -0.369  -0.683  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.776  -0.958  -1.780  0.00  0.00           O+0
HETATM   43  H   UNK     0       0.967  -3.290  -4.187  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.367  -3.281  -5.378  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.551  -3.908  -3.656  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.799   0.434  -2.456  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.000   1.631  -1.717  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.376   0.611  -3.037  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.049  -2.337  -1.579  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.627  -1.555  -1.808  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.341  -1.290  -2.932  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.842   0.489   0.722  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.148  -2.446   0.409  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.239  -1.857   1.656  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.517  -0.266   2.414  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.150  -1.929   2.246  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.741  -1.686   0.066  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.031   2.129  -0.045  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.733   1.533   1.464  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.708   2.426   0.290  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.695   2.330  -0.717  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.495   0.590  -2.355  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.996   1.660  -3.697  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.223   0.054  -3.586  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.500   1.486   1.545  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.824   0.125   0.138  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.134   2.742   0.661  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.779   2.148   0.404  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.091   2.319   2.110  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.875  -1.131   3.929  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.380   0.559   3.887  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.116  -1.860   2.740  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.410  -0.194   3.109  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.341  -2.473   0.233  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.538  -1.351  -0.410  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.711  -2.093   1.274  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.528  -1.783   1.838  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.755  -0.194   2.116  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.708   0.247   3.070  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.611  -1.013   2.226  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.840   1.800   1.158  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.850   0.545   1.496  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.634  -0.499   0.717  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.825  -0.458   2.535  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.956   2.131  -0.272  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.447   2.460   0.766  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.839   3.323   1.049  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.587   1.437   3.522  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   31   46                                             
CONECT    6    5    7   47   48                                             
CONECT    7    6    8    9   13                                             
CONECT    8    7   49   50   51                                             
CONECT    9    7   10   31   52                                             
CONECT   10    9   11   53   54                                             
CONECT   11   10   12   55   56                                             
CONECT   12   11   13   29   57                                             
CONECT   13   12   14   15    7                                             
CONECT   14   13   58   59   60                                             
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22   61                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   62   63   64                                             
CONECT   21   19                                                            
CONECT   22   17   23   29   65                                             
CONECT   23   22   24   25   66                                             
CONECT   24   23   67   68   69                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   70   71                                             
CONECT   28   27   29   72   73                                             
CONECT   29   28   30   22   12                                             
CONECT   30   29   74   75   76                                             
CONECT   31    9   32    5                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34   77   78                                             
CONECT   34   33   35   79   80                                             
CONECT   35   34   36   40   81                                             
CONECT   36   35   37   38   39                                             
CONECT   37   36   82   83   84                                             
CONECT   38   36   85   86   87                                             
CONECT   39   36   88                                                       
CONECT   40   35   41                                                       
CONECT   41   40   42   32                                                  
CONECT   42   41                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   14                                                            
CONECT   61   17                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
    2.0717   -3.1641   -4.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -1.8154   -3.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -1.0531   -4.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -1.3738   -2.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1522   -0.5440    1.0934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0623   -1.6497    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -0.4060   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -0.4879    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -0.7029    1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -0.1843    2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    0.8917    1.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8386    1.3026    1.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8174    0.1494    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421    2.3771    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043    1.7744    2.9973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    0.4356   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278   -0.3693   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -0.9578   -1.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -3.2896   -4.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666   -3.2813   -5.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -3.9075   -3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    0.4337   -2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001    1.6309   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    0.6111   -3.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -2.3369   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1481   -2.4462    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -1.8565    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1503   -1.9285    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406   -1.6856    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    2.1292   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    1.5326    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    2.4258    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    2.3297   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4952    0.5898   -2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9958    1.6600   -3.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2233    0.0538   -3.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999    1.4856    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    0.1253    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342    2.7418    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7786    2.1477    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913    2.3191    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751   -1.1310    3.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797    0.5594    3.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   -1.8598    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -0.1940    3.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -2.4732    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -1.3509   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9558    2.1308   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471    2.4597    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387    3.3232    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    1.4366    3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
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 27 28  1  0
 28 29  1  0
 29 30  1  6
  9 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  1
 35 40  1  0
 40 41  1  0
 41 42  2  0
 31  5  1  0
 41 32  1  0
 13  7  1  0
 29 22  1  0
 29 12  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  6
  6 47  1  0
  6 48  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  1
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  6
 14 58  1  0
 14 59  1  0
 14 60  1  0
 17 61  1  1
 20 62  1  0
 20 63  1  0
 20 64  1  0
 22 65  1  1
 23 66  1  6
 24 67  1  0
 24 68  1  0
 24 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  6
 37 82  1  0
 37 83  1  0
 37 84  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,2R,6S,7S,8S,10S,11S,13S,15R)-8-(Acetyloxy)-14-[(6S)-6-(2-hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-2,6,10,11-tetramethyl-5,9-dioxotetracyclo[8.7.0.0,.0,]heptadecan-13-yl acetic acid	Generator
24-Epi-6b,16b-diacetoxy-25-hydroxy-3,7-dioxo-29-nordammara-1,17(20)-diene-21,24-lactone	Generator
24-Epi-6β,16β-diacetoxy-25-hydroxy-3,7-dioxo-29-nordammara-1,17(20)-diene-21,24-lactone	Generator

Chemical Formula

C₃₃H₄₆O₉

Average Mass

586.7220 Da

Monoisotopic Mass

586.31418 Da

IUPAC Name

(1S,2R,6S,7S,8S,10S,11S,13S,15R)-8-(acetyloxy)-14-[(3Z,6S)-6-(2-hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-2,6,10,11-tetramethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

Traditional Name

(1S,2R,6S,7S,8S,10S,11S,13S,15R)-8-(acetyloxy)-14-[(3Z,6S)-6-(2-hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-2,6,10,11-tetramethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@@H]2[C@H](OC(C)=O)C(=O)[C@@]3(C)[C@@H](CC[C@H]4C([C@H](C[C@]34C)OC(C)=O)=C3CC[C@H](OC3=O)C(C)(C)O)[C@@]2(C)CCC1=O

InChI Identifier

InChI=1S/C33H46O9/c1-16-21(36)13-14-31(6)23-11-10-20-25(19-9-12-24(30(4,5)39)42-29(19)38)22(40-17(2)34)15-32(20,7)33(23,8)28(37)27(26(16)31)41-18(3)35/h16,20,22-24,26-27,39H,9-15H2,1-8H3/t16-,20+,22+,23+,24+,26-,27+,31-,32+,33-/m1/s1

InChI Key

WTHKHCCTZZPZPB-JIGOLBMKSA-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
Aspergillus	NPAtlas	30070829
Aspergillus fumigatus	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	3.02	ALOGPS
logP	3.85	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.3	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	133.27 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	151.72 m³·mol⁻¹	ChemAxon
Polarizability	64.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA022767

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441695

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590100

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kong FD, Huang XL, Ma QY, Xie QY, Wang P, Chen PW, Zhou LM, Yuan JZ, Dai HF, Luo DQ, Zhao YX: Helvolic Acid Derivatives with Antibacterial Activities against Streptococcus agalactiae from the Marine-Derived Fungus Aspergillus fumigatus HNMF0047. J Nat Prod. 2018 Aug 24;81(8):1869-1876. doi: 10.1021/acs.jnatprod.8b00382. Epub 2018 Aug 2. [PubMed:30070829 ]

Showing NP-Card for 24-epi-6β,16β-diacetoxy-25-hydroxy-3,7-dioxo-29-nordammara-1,17(20)-diene-21,24-lactone (NP0018517)

MOL for NP0018517 (24-epi-6β,16β-diacetoxy-25-hydroxy-3,7-dioxo-29-nordammara-1,17(20)-diene-21,24-lactone)

3D MOL for NP0018517 (24-epi-6β,16β-diacetoxy-25-hydroxy-3,7-dioxo-29-nordammara-1,17(20)-diene-21,24-lactone)

3D SDF for NP0018517 (24-epi-6β,16β-diacetoxy-25-hydroxy-3,7-dioxo-29-nordammara-1,17(20)-diene-21,24-lactone)

3D-SDF for NP0018517 (24-epi-6β,16β-diacetoxy-25-hydroxy-3,7-dioxo-29-nordammara-1,17(20)-diene-21,24-lactone)

PDB for NP0018517 (24-epi-6β,16β-diacetoxy-25-hydroxy-3,7-dioxo-29-nordammara-1,17(20)-diene-21,24-lactone)

3D PDB for NP0018517 (24-epi-6β,16β-diacetoxy-25-hydroxy-3,7-dioxo-29-nordammara-1,17(20)-diene-21,24-lactone)

SMILES for NP0018517 (24-epi-6β,16β-diacetoxy-25-hydroxy-3,7-dioxo-29-nordammara-1,17(20)-diene-21,24-lactone)

INCHI for NP0018517 (24-epi-6β,16β-diacetoxy-25-hydroxy-3,7-dioxo-29-nordammara-1,17(20)-diene-21,24-lactone)

Structure for NP0018517 (24-epi-6β,16β-diacetoxy-25-hydroxy-3,7-dioxo-29-nordammara-1,17(20)-diene-21,24-lactone)

3D Structure for NP0018517 (24-epi-6β,16β-diacetoxy-25-hydroxy-3,7-dioxo-29-nordammara-1,17(20)-diene-21,24-lactone)