NP-MRD: Showing NP-Card for Adxanthromycin A (NP0003194)

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Record Information

Version

1.0

Created at

2020-12-09 00:31:45 UTC

Updated at

2021-07-15 16:45:45 UTC

NP-MRD ID

NP0003194

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Adxanthromycin A

Provided By

NPAtlas

Description

(10S)-10-{[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]peroxy}-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Adxanthromycin A is found in Streptomyces. It was first documented in 2000 (PMID: 10724002). Based on a literature review very few articles have been published on (10S)-10-{[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]peroxy}-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117073D          

 99105  0  0  0  0            999 V2000
   -1.5434   -3.1967   -4.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -2.5876   -3.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -2.1002   -2.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -1.5451   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -1.4599   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943   -1.9559   -1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -2.5282   -2.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -3.0363   -3.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7907   -1.9233   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283   -2.3582   -1.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0561   -1.3524    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397   -0.8615    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088   -0.3106    2.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6049   -0.2651    2.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    0.2861    3.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6651   -0.7500    1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0132   -0.6688    2.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0745   -1.0508    1.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2639   -0.0843    3.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3806   -1.2884    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4004   -1.8889   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250   -0.8610    0.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8107   -1.6795    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    0.4876    0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    0.7522    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    1.7082    0.9407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3749    1.2388    2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    1.7241    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.5249    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.4377    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -0.7766    0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727   -1.3769    0.0799 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7519   -2.1593   -1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496   -2.9040   -1.3886 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0730   -2.1819   -1.8258 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6337   -1.3066   -0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1272   -3.9282   -0.3058 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4036   -4.4548   -0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670   -3.3236    1.0592 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4760   -2.9571    1.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999   -2.2266    1.2967 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9865   -2.6671    1.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133    1.5625   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    1.6023   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    1.9116    0.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659    1.2968   -1.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    2.7728   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    3.9982   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    2.8060    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    4.0885    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    5.0969   -0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201    4.1410    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    3.0018    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    3.1049    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964    4.3135    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287    5.4548    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    6.7260    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    5.3655    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    6.5089    0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -3.7489   -4.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -2.3887   -5.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -3.9074   -5.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -2.1643   -3.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -1.1759   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -3.1328   -3.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    0.0694    2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274    0.4825    4.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8487    0.7650    3.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1610   -2.9926   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5815   -1.3297   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3568   -1.9732    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -2.7143    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -1.7158    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295   -1.1913    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    0.2281    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425    1.9096    3.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    1.2329    2.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -0.3449    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -0.6523   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428   -3.5391   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8542   -2.9418   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114   -1.6575   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7778   -0.3992   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991   -4.7599   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478   -5.0951   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930   -4.1557    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603   -3.8101    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285   -1.5288    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -3.1614    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601    1.5415   -2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    4.3660   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    3.7013   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    4.7698   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097    2.1982    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274    4.3166    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267    6.6691    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    6.9961   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    7.5967    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    6.7415   -0.3485 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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 12 22  1  0  0  0  0
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  7  2  1  0  0  0  0
 20 11  1  0  0  0  0
 53 26  1  0  0  0  0
 22  5  1  0  0  0  0
 49 28  1  0  0  0  0
 58 52  1  0  0  0  0
 41 32  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
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  3 63  1  0  0  0  0
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  8 65  1  0  0  0  0
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M  END

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
   -1.5434   -3.1967   -4.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -2.5876   -3.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -2.1002   -2.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -1.5451   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -1.4599   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943   -1.9559   -1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -2.5282   -2.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -3.0363   -3.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7907   -1.9233   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283   -2.3582   -1.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0561   -1.3524    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397   -0.8615    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088   -0.3106    2.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6049   -0.2651    2.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    0.2861    3.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6651   -0.7500    1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3749    1.2388    2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6665   -0.7766    0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7519   -2.1593   -1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496   -2.9040   -1.3886 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0730   -2.1819   -1.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337   -1.3066   -0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1272   -3.9282   -0.3058 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4036   -4.4548   -0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670   -3.3236    1.0592 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117073D          

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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
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 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 30 43  2  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 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 58 59  1  0  0  0  0
  7  2  1  0  0  0  0
 20 11  1  0  0  0  0
 53 26  1  0  0  0  0
 22  5  1  0  0  0  0
 49 28  1  0  0  0  0
 58 52  1  0  0  0  0
 41 32  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  3 63  1  0  0  0  0
  4 64  1  0  0  0  0
  8 65  1  0  0  0  0
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 37 84  1  1  0  0  0
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 55 95  1  0  0  0  0
 57 96  1  0  0  0  0
 57 97  1  0  0  0  0
 57 98  1  0  0  0  0
 59 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003194

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(C2=C(C([H])=C1O[H])[C@](OO[C@]1(C3=C([H])C(O[C@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])=C(C(=O)O[H])C(=C3C(=O)C3=C1C([H])=C([H])C(=C3O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C1=C([H])C([H])=C(C(O[H])=C1C2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H40O17/c1-14-7-9-18-29(31(14)45)34(48)25-16(3)27(38(52)53)22(44)11-20(25)41(18,5)58-59-42(6)19-10-8-15(2)32(46)30(19)35(49)26-17(4)28(39(54)55)23(12-21(26)42)56-40-37(51)36(50)33(47)24(13-43)57-40/h7-12,24,33,36-37,40,43-47,50-51H,13H2,1-6H3,(H,52,53)(H,54,55)/t24-,33+,36+,37-,40+,41+,42+/m0/s1

> <INCHI_KEY>
JQXRWMLDLWYXKW-FDOZYKMJSA-N

> <FORMULA>
C42H40O17

> <MOLECULAR_WEIGHT>
816.765

> <EXACT_MASS>
816.226549828

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
82.94497788316042

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S)-10-{[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]peroxy}-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
6.418596202666666

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.422477614625294

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.446805606439367

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953503005164

> <JCHEM_POLAR_SURFACE_AREA>
287.27

> <JCHEM_REFRACTIVITY>
205.3432000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S)-10-{[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl]peroxy}-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
   -1.5434   -3.1967   -4.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -2.5876   -3.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -2.1002   -2.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -1.5451   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -1.4599   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943   -1.9559   -1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -2.5282   -2.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -3.0363   -3.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7907   -1.9233   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283   -2.3582   -1.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0561   -1.3524    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397   -0.8615    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088   -0.3106    2.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6049   -0.2651    2.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    0.2861    3.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6651   -0.7500    1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0132   -0.6688    2.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0745   -1.0508    1.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2639   -0.0843    3.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3806   -1.2884    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4004   -1.8889   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250   -0.8610    0.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8107   -1.6795    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    0.4876    0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3749    1.2388    2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    1.7241    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.5249    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.4377    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8496   -2.9040   -1.3886 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.6337   -1.3066   -0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1999   -2.2266    1.2967 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9865   -2.6671    1.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133    1.5625   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    1.6023   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    1.9116    0.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659    1.2968   -1.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    2.7728   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    3.9982   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    2.8060    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    4.0885    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    5.0969   -0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201    4.1410    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    3.0018    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    3.1049    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964    4.3135    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287    5.4548    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    6.7260    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    5.3655    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    6.5089    0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -3.7489   -4.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -2.3887   -5.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -3.9074   -5.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -2.1643   -3.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -1.1759   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -3.1328   -3.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2425    1.9096    3.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    1.2329    2.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6775   -0.6523   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2352    4.3660   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0274    4.3166    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267    6.6691    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    6.9961   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    7.5967    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
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  6  9  1  0
  9 10  2  0
  9 11  1  0
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  7  2  1  0
 20 11  1  0
 53 26  1  0
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 49 28  1  0
 58 52  1  0
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  3 63  1  0
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 13 66  1  0
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 37 84  1  1
 38 85  1  0
 39 86  1  1
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 48 92  1  0
 48 93  1  0
 54 94  1  0
 55 95  1  0
 57 96  1  0
 57 97  1  0
 57 98  1  0
 59 99  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      -1.543  -3.197  -4.788  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.842  -2.588  -3.440  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.843  -2.100  -2.662  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.093  -1.545  -1.435  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.413  -1.460  -0.935  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.394  -1.956  -1.734  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.169  -2.528  -2.991  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.109  -3.036  -3.828  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.791  -1.923  -1.267  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.728  -2.358  -1.948  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.056  -1.352   0.046  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.040  -0.862   0.812  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.309  -0.311   2.074  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.605  -0.265   2.540  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.754   0.286   3.768  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.665  -0.750   1.798  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.013  -0.669   2.299  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.075  -1.051   1.768  0.00  0.00           O+0
HETATM   19  O   UNK     0      -8.264  -0.084   3.572  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.381  -1.288   0.564  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.400  -1.889  -0.324  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.625  -0.861   0.367  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.811  -1.680   1.365  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.238   0.488   0.415  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.035   0.752   0.145  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.393   1.708   0.941  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.375   1.239   2.403  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.021   1.724   0.526  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.738   0.525   0.588  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.092   0.438   0.186  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.667  -0.777   0.288  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.873  -1.377   0.080  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.752  -2.159  -1.084  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.850  -2.904  -1.389  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.073  -2.182  -1.826  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.634  -1.307  -0.944  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.127  -3.928  -0.306  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.404  -4.455  -0.586  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.167  -3.324   1.059  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.476  -2.957   1.451  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.200  -2.227   1.297  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.986  -2.667   1.835  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.713   1.563  -0.275  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.103   1.602  -0.673  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.037   1.912   0.131  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.466   1.297  -1.973  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.018   2.773  -0.348  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.703   3.998  -0.858  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.692   2.806   0.059  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.975   4.088   0.010  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.566   5.097  -0.418  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.420   4.141   0.468  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.037   3.002   0.934  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.360   3.105   1.403  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.996   4.314   1.384  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.429   5.455   0.934  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.184   6.726   0.945  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.101   5.365   0.462  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.545   6.509   0.015  0.00  0.00           O+0
HETATM   60  H   UNK     0      -0.576  -3.749  -4.736  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.504  -2.389  -5.524  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.351  -3.907  -5.027  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.183  -2.164  -3.046  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.286  -1.176  -0.843  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.063  -3.133  -3.802  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.474   0.069   2.650  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.427   0.483   4.384  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.849   0.765   3.522  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.161  -2.993  -0.512  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.582  -1.330  -1.260  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.357  -1.973   0.213  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.189  -2.714   1.429  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.751  -1.716   1.117  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.930  -1.191   2.350  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.048   0.228   2.496  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.243   1.910   3.021  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.390   1.233   2.841  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.237  -0.345   0.951  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.678  -0.652  -0.031  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.543  -3.539  -2.283  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.854  -2.942  -2.101  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.811  -1.658  -2.786  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.778  -0.399  -1.316  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.399  -4.760  -0.384  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.348  -5.095  -1.343  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.893  -4.156   1.777  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.960  -3.810   1.592  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.628  -1.529   2.058  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.531  -3.161   1.117  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.360   1.542  -2.373  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.235   4.366  -1.805  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.738   3.701  -1.188  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.807   4.770  -0.078  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.810   2.198   1.769  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.027   4.317   1.766  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.027   6.669   1.661  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.604   6.996  -0.042  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.517   7.597   1.213  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.306   6.742  -0.349  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3    7                                                  
CONECT    3    2    4   63                                                  
CONECT    4    3    5   64                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8    2                                                  
CONECT    8    7   65                                                       
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   20                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14   66                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   67                                                       
CONECT   16   14   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   68                                                       
CONECT   20   16   21   11                                                  
CONECT   21   20   69   70   71                                             
CONECT   22   12   23   24    5                                             
CONECT   23   22   72   73   74                                             
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   53                                             
CONECT   27   26   75   76   77                                             
CONECT   28   26   29   49                                                  
CONECT   29   28   30   78                                                  
CONECT   30   29   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   41   79                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   37   80                                             
CONECT   35   34   36   81   82                                             
CONECT   36   35   83                                                       
CONECT   37   34   38   39   84                                             
CONECT   38   37   85                                                       
CONECT   39   37   40   41   86                                             
CONECT   40   39   87                                                       
CONECT   41   39   42   32   88                                             
CONECT   42   41   89                                                       
CONECT   43   30   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   90                                                       
CONECT   47   43   48   49                                                  
CONECT   48   47   91   92   93                                             
CONECT   49   47   50   28                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   58                                                  
CONECT   53   52   54   26                                                  
CONECT   54   53   55   94                                                  
CONECT   55   54   56   95                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56   96   97   98                                             
CONECT   58   56   59   52                                                  
CONECT   59   58   99                                                       
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    8                                                            
CONECT   66   13                                                            
CONECT   67   15                                                            
CONECT   68   19                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   29                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   42                                                            
CONECT   90   46                                                            
CONECT   91   48                                                            
CONECT   92   48                                                            
CONECT   93   48                                                            
CONECT   94   54                                                            
CONECT   95   55                                                            
CONECT   96   57                                                            
CONECT   97   57                                                            
CONECT   98   57                                                            
CONECT   99   59                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  210    0
END

RDKit          3D

99105  0  0  0  0  0  0  0  0999 V2000
   -1.5434   -3.1967   -4.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -2.5876   -3.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -2.1002   -2.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -1.5451   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -1.4599   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943   -1.9559   -1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -2.5282   -2.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -3.0363   -3.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7907   -1.9233   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283   -2.3582   -1.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0561   -1.3524    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397   -0.8615    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088   -0.3106    2.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6049   -0.2651    2.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    0.2861    3.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6651   -0.7500    1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0132   -0.6688    2.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0745   -1.0508    1.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2639   -0.0843    3.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3806   -1.2884    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4004   -1.8889   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250   -0.8610    0.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8107   -1.6795    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    0.4876    0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    0.7522    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    1.7082    0.9407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3749    1.2388    2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    1.7241    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.5249    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.4377    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -0.7766    0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727   -1.3769    0.0799 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7519   -2.1593   -1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496   -2.9040   -1.3886 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0730   -2.1819   -1.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337   -1.3066   -0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1272   -3.9282   -0.3058 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4036   -4.4548   -0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670   -3.3236    1.0592 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4760   -2.9571    1.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999   -2.2266    1.2967 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9865   -2.6671    1.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133    1.5625   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    1.6023   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    1.9116    0.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659    1.2968   -1.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    2.7728   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    3.9982   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    2.8060    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    4.0885    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    5.0969   -0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201    4.1410    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    3.0018    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    3.1049    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964    4.3135    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287    5.4548    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    6.7260    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    5.3655    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    6.5089    0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -3.7489   -4.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -2.3887   -5.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -3.9074   -5.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -2.1643   -3.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -1.1759   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -3.1328   -3.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    0.0694    2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274    0.4825    4.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8487    0.7650    3.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1610   -2.9926   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5815   -1.3297   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3568   -1.9732    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -2.7143    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -1.7158    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295   -1.1913    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    0.2281    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425    1.9096    3.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    1.2329    2.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -0.3449    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -0.6523   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428   -3.5391   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8542   -2.9418   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114   -1.6575   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7778   -0.3992   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991   -4.7599   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478   -5.0951   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930   -4.1557    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603   -3.8101    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285   -1.5288    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -3.1614    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601    1.5415   -2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    4.3660   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    3.7013   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    4.7698   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097    2.1982    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274    4.3166    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267    6.6691    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    6.9961   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    7.5967    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    6.7415   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(10S)-10-{[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]peroxy}-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylate	Generator

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

Traditional Name

(10S)-10-{[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl]peroxy}-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CC=C2C(=C1O)C(=O)C1=C(C)C(C(O)=O)=C(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C=C1[C@]2(C)OO[C@@]1(C)C2=CC(O)=C(C(O)=O)C(C)=C2C(=O)C2=C1C=CC(C)=C2O

InChI Identifier

InChI=1S/C42H40O17/c1-14-7-9-18-29(31(14)45)34(48)25-16(3)27(38(52)53)22(44)11-20(25)41(18,5)58-59-42(6)19-10-8-15(2)32(46)30(19)35(49)26-17(4)28(39(54)55)23(12-21(26)42)56-40-37(51)36(50)33(47)24(13-43)57-40/h7-12,24,33,36-37,40,43-47,50-51H,13H2,1-6H3,(H,52,53)(H,54,55)/t24-,33+,36+,37-,40+,41+,42+/m0/s1

InChI Key

JQXRWMLDLWYXKW-FDOZYKMJSA-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
Streptomyces	NPAtlas	10724002

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Salicylic acid or derivatives
Hydroxybenzoic acid
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Oxane
Dicarboxylic acid or derivatives
Monosaccharide
Vinylogous acid
Secondary alcohol
Dialkyl peroxide
Ketone
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Primary alcohol
Aldehyde
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.93	ALOGPS
logP	6.42	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.45	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	287.27 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	205.34 m³·mol⁻¹	ChemAxon
Polarizability	82.94 Å³	ChemAxon
Number of Rings	7	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

NPA009433

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8899453

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10724120

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nakano T, Koiwa T, Takahashi S, Nakagawa A: Adxanthromycins A and B, new inhibitors of ICAM-1/LFA-1 mediated cell adhesion molecule from Streptomyces sp. NA-148. I. Taxonomy, production, isolation and biological activities. J Antibiot (Tokyo). 2000 Jan;53(1):12-8. doi: 10.7164/antibiotics.53.12. [PubMed:10724002 ]

Showing NP-Card for Adxanthromycin A (NP0003194)

MOL for NP0003194 (Adxanthromycin A)

3D MOL for NP0003194 (Adxanthromycin A)

3D SDF for NP0003194 (Adxanthromycin A)

3D-SDF for NP0003194 (Adxanthromycin A)

PDB for NP0003194 (Adxanthromycin A)

3D PDB for NP0003194 (Adxanthromycin A)

SMILES for NP0003194 (Adxanthromycin A)

INCHI for NP0003194 (Adxanthromycin A)

Structure for NP0003194 (Adxanthromycin A)

3D Structure for NP0003194 (Adxanthromycin A)