NP-MRD: Showing NP-Card for Maridomycin IV (NP0001600)

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Record Information

Version

2.0

Created at

2020-09-23 01:58:06 UTC

Updated at

2021-08-10 02:55:34 UTC

NP-MRD ID

NP0001600

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Maridomycin IV

Provided By

NPAtlas

Description

Maridomycin IV is found in Streptomyces. Based on a literature review very few articles have been published on 6-[(6-{[(14Z)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]Heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl propanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117043D          

122125  0  0  0  0            999 V2000
   10.8892    3.3556   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7156    2.5228   -1.7577 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4185    1.8077   -1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    1.0665   -2.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5633    1.8931   -0.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3297    1.2005   -0.5464 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2293    2.2096   -0.3551 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7406    2.6313   -1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385    1.6510    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2756   -0.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7335   -0.0644    0.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -0.2663   -0.6165 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8238    0.8728   -0.6314 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3607    0.9947   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    0.7431    0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.5436    0.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9702   -0.4779    0.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -0.4230    1.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8549   -1.6724    1.6228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1111   -2.2579    2.7801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8476   -3.4470    3.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -4.5735    2.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032   -2.6753    0.5581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4858   -2.9388    0.1275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5938   -2.7015    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551   -2.2205   -1.1827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1663   -2.8088   -2.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3381   -2.3923   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9634   -1.6115   -2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1433   -0.6216   -3.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7959   -0.3305   -4.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7014    0.6639   -3.2862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6439    1.7126   -3.5488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7398    2.8838   -2.6348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7421    3.9120   -3.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1943    2.5694   -1.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6293    1.6538   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3339    0.7445    0.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636    1.6994   -0.1197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0170    1.3291    1.2983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1144    0.6030    1.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0170    1.0759    2.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1304    0.2025    3.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8206    2.2155    3.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971    0.8057    1.7600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8731    0.4872    3.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666    1.3622    3.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -1.5760    0.5406 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8414   -1.2643    1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -1.5721   -0.6147 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9587   -2.7535   -0.6274 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -3.0769    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270   -3.8447   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0849   -0.4630    0.7401 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4169    0.2487    0.6354 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8037    0.9775    1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4353   -0.6575    0.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1548    3.0445    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7475    4.4497   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9039    3.2453   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    3.1995   -2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5768    1.8088   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066    0.6543   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    3.0836    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9264    1.7882   -2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    3.4912   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434    2.8280   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064    0.2550   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -0.1654   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    1.8534   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979    1.7588   -2.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.0421   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855    1.3015   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -0.6528   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.3934    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -1.3111    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -2.6907    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -1.5888    3.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920   -3.2873    4.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -2.3094   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -3.6351    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237   -4.0357   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2764   -3.6071    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427   -2.6089    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3006   -1.8848    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   -1.1594   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786   -3.2866   -2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8866   -3.1351   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0253   -1.7140   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965   -0.8642   -3.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6960    0.9548   -2.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8264    2.0908   -4.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314    1.2728   -3.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    3.3967   -2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8285    3.8467   -4.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7473    3.7641   -2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4315    4.9445   -2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522    2.7530   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    1.0322   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988    2.3297    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9961    0.3200    2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8036   -0.8614    2.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4477    0.4266    4.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    1.6647    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519    2.4307    3.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426    1.2383    3.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691    1.2155    4.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.5754    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670   -0.6832    2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -1.6246   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066   -2.2494    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970   -3.3312    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -4.0262    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -4.6796   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -4.1465   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -3.4537   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -0.4749    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -1.4944    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648    0.3865    2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9430    1.0924    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1923    1.9995    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7366   -1.1696    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  2  0  0  0  0
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 24 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 37 38  2  0  0  0  0
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 16 48  1  0  0  0  0
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 48 50  1  0  0  0  0
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 51 52  1  0  0  0  0
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 10 54  1  0  0  0  0
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 55 56  1  0  0  0  0
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 55  6  1  0  0  0  0
 50 12  1  0  0  0  0
 45 18  1  0  0  0  0
 32 30  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  2 61  1  0  0  0  0
  2 62  1  0  0  0  0
  6 63  1  6  0  0  0
  7 64  1  1  0  0  0
  8 65  1  0  0  0  0
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  8 67  1  0  0  0  0
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 56121  1  0  0  0  0
 57122  1  0  0  0  0
M  END

     RDKit          3D

122125  0  0  0  0  0  0  0  0999 V2000
   10.8892    3.3556   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7156    2.5228   -1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4185    1.8077   -1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    1.0665   -2.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5633    1.8931   -0.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3297    1.2005   -0.5464 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2293    2.2096   -0.3551 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7406    2.6313   -1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385    1.6510    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2756   -0.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7335   -0.0644    0.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -0.2663   -0.6165 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8238    0.8728   -0.6314 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3607    0.9947   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    0.7431    0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117043D          

122125  0  0  0  0            999 V2000
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    8.4353   -0.6575    0.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1548    3.0445    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7475    4.4497   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9039    3.2453   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    3.1995   -2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5768    1.8088   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066    0.6543   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    3.0836    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9264    1.7882   -2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    3.4912   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434    2.8280   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064    0.2550   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -0.1654   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    1.8534   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979    1.7588   -2.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.0421   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855    1.3015   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -0.6528   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7366   -1.1696    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0001600

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H65NO16/c1-11-30(45)55-38-23(5)51-32(19-40(38,7)48)56-35-22(4)52-39(34(47)33(35)41(8)9)57-36-25(14-15-42)16-20(2)26(44)12-13-27-28(54-27)17-21(3)50-31(46)18-29(37(36)49-10)53-24(6)43/h12-13,15,20-23,25-29,32-39,44,47-48H,11,14,16-19H2,1-10H3/b13-12-/t20-,21-,22-,23-,25-,26+,27-,28-,29-,32-,33+,34-,35-,36+,37-,38-,39-,40-/m1/s1

> <INCHI_KEY>
DOABXUMIXMOBRE-SEYXRHQNSA-N

> <FORMULA>
C40H65NO16

> <MOLECULAR_WEIGHT>
815.951

> <EXACT_MASS>
815.430335017

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
86.17157581671927

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,6R)-6-{[(2R,3S,4S,5R,6R)-6-{[(1R,3R,7R,8R,9S,10S,12R,13R,14Z,16R)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.6299049123333356

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.756720699551106

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.703734735375754

> <JCHEM_PKA_STRONGEST_BASIC>
7.89522806933184

> <JCHEM_POLAR_SURFACE_AREA>
218.57999999999998

> <JCHEM_REFRACTIVITY>
200.09060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,6R)-6-{[(2R,3S,4S,5R,6R)-6-{[(1R,3R,7R,8R,9S,10S,12R,13R,14Z,16R)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

122125  0  0  0  0  0  0  0  0999 V2000
   10.8892    3.3556   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7156    2.5228   -1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4185    1.8077   -1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    1.0665   -2.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5633    1.8931   -0.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3297    1.2005   -0.5464 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2293    2.2096   -0.3551 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7406    2.6313   -1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385    1.6510    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2756   -0.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7335   -0.0644    0.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -0.2663   -0.6165 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8238    0.8728   -0.6314 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3607    0.9947   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    0.7431    0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.5436    0.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9702   -0.4779    0.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -0.4230    1.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8549   -1.6724    1.6228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1111   -2.2579    2.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   -3.4470    3.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -4.5735    2.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032   -2.6753    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858   -2.9388    0.1275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5938   -2.7015    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551   -2.2205   -1.1827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1663   -2.8088   -2.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3381   -2.3923   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9634   -1.6115   -2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1433   -0.6216   -3.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7959   -0.3305   -4.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7014    0.6639   -3.2862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6439    1.7126   -3.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7398    2.8838   -2.6348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7421    3.9120   -3.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1943    2.5694   -1.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6293    1.6538   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3339    0.7445    0.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636    1.6994   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170    1.3291    1.2983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1144    0.6030    1.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
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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      10.889   3.356  -0.502  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.716   2.523  -1.758  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.418   1.808  -1.682  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.034   1.067  -2.647  0.00  0.00           O+0
HETATM    5  O   UNK     0       8.563   1.893  -0.592  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.330   1.200  -0.546  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.229   2.210  -0.355  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.741   2.631  -1.722  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.138   1.651   0.320  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.022   0.276  -0.008  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.733  -0.064   0.433  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.842  -0.266  -0.617  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.824   0.873  -0.631  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.361   0.995  -2.060  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.755   0.743   0.163  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.124  -0.544   0.109  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.970  -0.478   0.693  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.174  -0.423   1.038  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.855  -1.672   1.623  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.111  -2.258   2.780  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.848  -3.447   3.271  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.703  -4.574   2.878  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.103  -2.675   0.558  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.486  -2.939   0.128  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.594  -2.701   1.075  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.855  -2.220  -1.183  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.166  -2.809  -2.242  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.338  -2.392  -1.391  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.963  -1.611  -2.292  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.143  -0.622  -3.030  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.796  -0.331  -4.360  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.701   0.664  -3.286  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.644   1.713  -3.549  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.740   2.884  -2.635  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.742   3.912  -3.180  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.194   2.569  -1.334  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.629   1.654  -0.479  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.334   0.745   0.030  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.164   1.699  -0.120  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.017   1.329   1.298  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.114   0.603   1.761  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.017   1.076   2.715  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.130   0.203   3.114  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.821   2.216   3.171  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.697   0.806   1.760  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.873   0.487   3.118  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.067   1.362   3.841  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.167  -1.576   0.541  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.841  -1.264   1.679  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.192  -1.572  -0.615  0.00  0.00           C+0
HETATM   51  N   UNK     0       2.959  -2.753  -0.627  0.00  0.00           N+0
HETATM   52  C   UNK     0       3.786  -3.077   0.466  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.427  -3.845  -1.381  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.085  -0.463   0.740  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.417   0.249   0.635  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.804   0.978   1.886  0.00  0.00           C+0
HETATM   57  O   UNK     0       8.435  -0.658   0.327  0.00  0.00           O+0
HETATM   58  H   UNK     0      10.155   3.045   0.250  0.00  0.00           H+0
HETATM   59  H   UNK     0      10.748   4.450  -0.704  0.00  0.00           H+0
HETATM   60  H   UNK     0      11.904   3.245  -0.059  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.794   3.200  -2.629  0.00  0.00           H+0
HETATM   62  H   UNK     0      11.577   1.809  -1.761  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.207   0.654  -1.492  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.642   3.084   0.180  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.926   1.788  -2.416  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.328   3.491  -2.109  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.643   2.828  -1.726  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.106   0.255  -1.098  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.485  -0.165  -1.551  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.369   1.853  -0.421  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.998   1.759  -2.581  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.395   0.042  -2.623  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.286   1.302  -2.086  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.142  -0.653  -1.036  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.771  -0.393   0.058  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.812  -1.311   2.017  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.111  -2.691   2.454  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.994  -1.589   3.638  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.592  -3.287   4.065  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.545  -2.309  -0.367  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.545  -3.635   0.785  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.524  -4.036  -0.178  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.276  -3.607   1.042  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.343  -2.609   2.136  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.301  -1.885   0.736  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.628  -1.159  -1.157  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.779  -3.287  -2.860  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.887  -3.135  -0.824  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.025  -1.714  -2.462  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.096  -0.864  -3.272  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.696   0.955  -2.957  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.826   2.091  -4.594  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.631   1.273  -3.568  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.764   3.397  -2.523  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.829   3.847  -4.272  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.747   3.764  -2.734  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.431   4.944  -2.848  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.852   2.753  -0.342  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.704   1.032  -0.874  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.099   2.330   1.871  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.996   0.320   2.425  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.804  -0.861   2.991  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.448   0.427   4.152  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.970   1.665   1.644  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.352   2.431   3.658  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.043   1.238   3.465  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.169   1.216   4.935  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.715  -2.575   0.500  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.367  -0.683   2.321  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.560  -1.625  -1.570  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.907  -2.249   1.159  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.797  -3.331   0.060  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.480  -4.026   0.991  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.046  -4.680  -0.763  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.166  -4.146  -2.133  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.529  -3.454  -1.940  0.00  0.00           H+0
HETATM  117  H   UNK     0       5.808  -0.475   1.816  0.00  0.00           H+0
HETATM  118  H   UNK     0       6.232  -1.494   0.373  0.00  0.00           H+0
HETATM  119  H   UNK     0       8.565   0.387   2.447  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.943   1.092   2.561  0.00  0.00           H+0
HETATM  121  H   UNK     0       8.192   2.000   1.682  0.00  0.00           H+0
HETATM  122  H   UNK     0       8.737  -1.170   1.113  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   61   62                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   55   63                                             
CONECT    7    6    8    9   64                                             
CONECT    8    7   65   66   67                                             
CONECT    9    7   10                                                       
CONECT   10    9   11   54   68                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   50   69                                             
CONECT   13   12   14   15   70                                             
CONECT   14   13   71   72   73                                             
CONECT   15   13   16                                                       
CONECT   16   15   17   48   74                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   45   75                                             
CONECT   19   18   20   23   76                                             
CONECT   20   19   21   77   78                                             
CONECT   21   20   22   79                                                  
CONECT   22   21                                                            
CONECT   23   19   24   80   81                                             
CONECT   24   23   25   26   82                                             
CONECT   25   24   83   84   85                                             
CONECT   26   24   27   28   86                                             
CONECT   27   26   87                                                       
CONECT   28   26   29   88                                                  
CONECT   29   28   30   89                                                  
CONECT   30   29   31   32   90                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   30   91                                             
CONECT   33   32   34   92   93                                             
CONECT   34   33   35   36   94                                             
CONECT   35   34   95   96   97                                             
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   98   99                                             
CONECT   40   39   41   45  100                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42  101  102  103                                             
CONECT   44   42                                                            
CONECT   45   40   46   18  104                                             
CONECT   46   45   47                                                       
CONECT   47   46  105  106  107                                             
CONECT   48   16   49   50  108                                             
CONECT   49   48  109                                                       
CONECT   50   48   51   12  110                                             
CONECT   51   50   52   53                                                  
CONECT   52   51  111  112  113                                             
CONECT   53   51  114  115  116                                             
CONECT   54   10   55  117  118                                             
CONECT   55   54   56   57    6                                             
CONECT   56   55  119  120  121                                             
CONECT   57   55  122                                                       
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    2                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68   10                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   14                                                            
CONECT   72   14                                                            
CONECT   73   14                                                            
CONECT   74   16                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   23                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   25                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   35                                                            
CONECT   97   35                                                            
CONECT   98   39                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   43                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
CONECT  104   45                                                            
CONECT  105   47                                                            
CONECT  106   47                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
CONECT  111   52                                                            
CONECT  112   52                                                            
CONECT  113   52                                                            
CONECT  114   53                                                            
CONECT  115   53                                                            
CONECT  116   53                                                            
CONECT  117   54                                                            
CONECT  118   54                                                            
CONECT  119   56                                                            
CONECT  120   56                                                            
CONECT  121   56                                                            
CONECT  122   57                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  250    0
END

RDKit          3D

122125  0  0  0  0  0  0  0  0999 V2000
   10.8892    3.3556   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7156    2.5228   -1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4185    1.8077   -1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    1.0665   -2.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5633    1.8931   -0.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3297    1.2005   -0.5464 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2293    2.2096   -0.3551 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7406    2.6313   -1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385    1.6510    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2756   -0.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7335   -0.0644    0.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -0.2663   -0.6165 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8238    0.8728   -0.6314 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3607    0.9947   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    0.7431    0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.5436    0.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0666    1.3622    3.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -1.5760    0.5406 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8414   -1.2643    1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -1.5721   -0.6147 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9587   -2.7535   -0.6274 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -3.0769    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270   -3.8447   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0849   -0.4630    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4169    0.2487    0.6354 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8037    0.9775    1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4353   -0.6575    0.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1548    3.0445    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7475    4.4497   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9039    3.2453   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    3.1995   -2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3670   -0.6832    2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -1.6246   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066   -2.2494    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970   -3.3312    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -4.0262    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -4.6796   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -4.1465   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -3.4537   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -0.4749    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -1.4944    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648    0.3865    2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9430    1.0924    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1923    1.9995    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7366   -1.1696    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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  6  7  1  0
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  9 10  1  0
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 15 16  1  0
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 19 23  1  0
 23 24  1  0
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  1 59  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-[(6-{[(14Z)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl propanoic acid	Generator

Chemical Formula

C₄₀H₆₅NO₁₆

Average Mass

815.9510 Da

Monoisotopic Mass

815.43034 Da

IUPAC Name

(2R,3R,4R,6R)-6-{[(2R,3S,4S,5R,6R)-6-{[(1R,3R,7R,8R,9S,10S,12R,13R,14Z,16R)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]([H])(O[C@]2([H])[C@]([H])(OC([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]3([H])O[C@]3([H])\C([H])=C([H])/[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])C([H])=O)O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C2([H])[H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H65NO16/c1-11-30(45)55-38-23(5)51-32(19-40(38,7)48)56-35-22(4)52-39(34(47)33(35)41(8)9)57-36-25(14-15-42)16-20(2)26(44)12-13-27-28(54-27)17-21(3)50-31(46)18-29(37(36)49-10)53-24(6)43/h12-13,15,20-23,25-29,32-39,44,47-48H,11,14,16-19H2,1-10H3/b13-12-/t20-,21-,22-,23-,25-,26+,27-,28-,29-,32-,33+,34-,35-,36+,37-,38-,39-,40-/m1/s1

InChI Key

DOABXUMIXMOBRE-SEYXRHQNSA-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	1021252

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.43	ALOGPS
logP	1.63	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	7.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	218.58 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	200.09 m³·mol⁻¹	ChemAxon
Polarizability	86.17 Å³	ChemAxon
Number of Rings	4	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

NPA007173

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Maridomycin IV (NP0001600)

MOL for NP0001600 (Maridomycin IV)

3D MOL for NP0001600 (Maridomycin IV)

3D SDF for NP0001600 (Maridomycin IV)

3D-SDF for NP0001600 (Maridomycin IV)

PDB for NP0001600 (Maridomycin IV)

3D PDB for NP0001600 (Maridomycin IV)

SMILES for NP0001600 (Maridomycin IV)

INCHI for NP0001600 (Maridomycin IV)

Structure for NP0001600 (Maridomycin IV)

3D Structure for NP0001600 (Maridomycin IV)