NP-MRD: Showing NP-Card for Thiomarinol G (NP0023477)

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Record Information

Version

2.0

Created at

2021-01-06 08:33:28 UTC

Updated at

2021-07-15 17:41:51 UTC

NP-MRD ID

NP0023477

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thiomarinol G

Provided By

NPAtlas

Description

Thiomarinol G is found in Alteromonas and Alteromonas rava sp. nov. SANK 73390. It was first documented in 1997 (PMID: 9207918). Based on a literature review very few articles have been published on 8-{[(2E)-4-[(2S,4S)-4,5-dihydroxy-5-[(2E)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-3-methylbut-2-enoyl]oxy}-N-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108183D          

 86 88  0  0  0  0            999 V2000
    0.5752    2.0422   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    1.5979    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    0.8447    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.3740    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -0.3520    2.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368    0.7286    1.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.2797    1.4853 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5655    0.8807    2.8119 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8705    0.6671    3.4490 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3500   -0.6761    3.7762 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6225   -1.6001    2.6519 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6580   -0.9436    1.7403 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0029   -1.8179    0.5695 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9994   -1.1359   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3961    0.0213    0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -1.7240   -1.4472 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4762   -1.0580   -2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432   -0.2045   -3.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8579    0.3763   -4.1629 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9207    1.5135   -5.5482 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4627    1.1069   -4.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4817    0.2604   -3.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4293   -0.3314   -3.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8414   -1.0938   -2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4887   -1.7548   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969    2.0432   -0.2527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1024    1.6471    0.4869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3246    2.2847   -0.1977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5315    1.4007   -0.0867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6557    2.2494   -0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4827    0.6782    1.2149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3288    1.6364    2.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710   -0.0564    1.5250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1301   -1.0723    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2802   -0.9639   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7467   -1.9163   -1.1512 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0733   -2.4993   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9384   -1.1617   -2.4588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6395   -0.5345   -2.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9667   -0.2367   -2.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914   -0.2197    1.2367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2332    0.2757    0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    2.7136   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    2.6346   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    1.1735   -1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    0.5653    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524    0.5729    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -0.8281    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    0.5314    3.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    2.0048    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    1.2789    4.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696    1.2513    2.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -1.1390    4.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001   -0.5627    4.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346   -2.5410    3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233   -1.9867    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -0.7782    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    0.0235    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562   -2.7748    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919   -2.0545   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248   -2.6816   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3791    1.5302   -5.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4715   -0.2050   -3.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    1.7034   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    3.1697   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    2.0172    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    2.4443   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    3.2666    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237    0.7512   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4640    1.8048   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1640    2.1698    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544   -0.5628    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5659    0.7110    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5068   -1.9229    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9513   -0.1188    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0443   -2.7583   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8076   -2.5601   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5226   -1.8761    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9205   -3.5297   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2607   -1.9066   -3.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5863    0.5507   -2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6206   -0.5739   -4.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7970   -1.0971   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5297   -0.4123   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612   -0.2875    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542   -1.2670    0.9764 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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 24 17  1  0  0  0  0
 42 27  1  0  0  0  0
 22 18  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  3 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
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M  END

     RDKit          3D

 86 88  0  0  0  0  0  0  0  0999 V2000
    0.5752    2.0422   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    1.5979    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    0.8447    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.3740    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -0.3520    2.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368    0.7286    1.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.2797    1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    0.8807    2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    0.6671    3.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -0.6761    3.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225   -1.6001    2.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580   -0.9436    1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -1.8179    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9994   -1.1359   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3961    0.0213    0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -1.7240   -1.4472 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4762   -1.0580   -2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432   -0.2045   -3.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8579    0.3763   -4.1629 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9207    1.5135   -5.5482 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4627    1.1069   -4.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4817    0.2604   -3.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4293   -0.3314   -3.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8414   -1.0938   -2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4887   -1.7548   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969    2.0432   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024    1.6471    0.4869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3246    2.2847   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315    1.4007   -0.0867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6557    2.2494   -0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4827    0.6782    1.2149 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.7710   -0.0564    1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1301   -1.0723    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2802   -0.9639   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7467   -1.9163   -1.1512 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0733   -2.4993   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9667   -0.2367   -2.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8233   -1.9867    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -0.7782    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    0.0235    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562   -2.7748    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919   -2.0545   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248   -2.6816   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3791    1.5302   -5.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4715   -0.2050   -3.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    1.7034   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    3.1697   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    2.0172    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    2.4443   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    3.2666    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237    0.7512   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4640    1.8048   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1640    2.1698    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544   -0.5628    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5659    0.7110    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5068   -1.9229    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9513   -0.1188    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0443   -2.7583   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8076   -2.5601   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5226   -1.8761    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9205   -3.5297   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2607   -1.9066   -3.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5863    0.5507   -2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6206   -0.5739   -4.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7970   -1.0971   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5297   -0.4123   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612   -0.2875    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542   -1.2670    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 31 41  1  0
 41 42  1  0
 24 17  1  0
 42 27  1  0
 22 18  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 16 61  1  0
 21 62  1  0
 23 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  1
 28 67  1  0
 28 68  1  0
 29 69  1  6
 30 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  6
 37 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  6
 39 81  1  0
 39 82  1  0
 39 83  1  0
 40 84  1  0
 41 85  1  0
 41 86  1  0
M  END


  Mrv1652307042108183D          

 86 88  0  0  0  0            999 V2000
    0.5752    2.0422   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    1.5979    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    0.8447    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.3740    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -0.3520    2.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368    0.7286    1.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.2797    1.4853 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5655    0.8807    2.8119 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8705    0.6671    3.4490 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3500   -0.6761    3.7762 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6225   -1.6001    2.6519 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6580   -0.9436    1.7403 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0029   -1.8179    0.5695 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9994   -1.1359   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3961    0.0213    0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -1.7240   -1.4472 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4762   -1.0580   -2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432   -0.2045   -3.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8579    0.3763   -4.1629 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9207    1.5135   -5.5482 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4627    1.1069   -4.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4817    0.2604   -3.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4293   -0.3314   -3.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8414   -1.0938   -2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4887   -1.7548   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969    2.0432   -0.2527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1024    1.6471    0.4869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3246    2.2847   -0.1977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5315    1.4007   -0.0867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6557    2.2494   -0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4827    0.6782    1.2149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3288    1.6364    2.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710   -0.0564    1.5250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1301   -1.0723    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2802   -0.9639   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7467   -1.9163   -1.1512 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0733   -2.4993   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9384   -1.1617   -2.4588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6395   -0.5345   -2.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9667   -0.2367   -2.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914   -0.2197    1.2367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2332    0.2757    0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    2.7136   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    2.6346   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    1.1735   -1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    0.5653    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524    0.5729    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -0.8281    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    0.5314    3.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    2.0048    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    1.2789    4.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696    1.2513    2.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -1.1390    4.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001   -0.5627    4.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346   -2.5410    3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233   -1.9867    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -0.7782    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    0.0235    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562   -2.7748    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919   -2.0545   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248   -2.6816   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3791    1.5302   -5.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4715   -0.2050   -3.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    1.7034   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    3.1697   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    2.0172    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    2.4443   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    3.2666    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237    0.7512   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4640    1.8048   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1640    2.1698    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544   -0.5628    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5659    0.7110    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5068   -1.9229    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9513   -0.1188    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0443   -2.7583   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8076   -2.5601   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5226   -1.8761    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9205   -3.5297   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2607   -1.9066   -3.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5863    0.5507   -2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6206   -0.5739   -4.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7970   -1.0971   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5297   -0.4123   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612   -0.2875    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542   -1.2670    0.9764 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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 24 17  1  0  0  0  0
 42 27  1  0  0  0  0
 22 18  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  3 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 16 61  1  0  0  0  0
 21 62  1  0  0  0  0
 23 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  1  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  6  0  0  0
 30 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 76  1  6  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 38 80  1  6  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 40 84  1  0  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023477

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C(\[H])=C(/[H])C([H])([H])[C@@]1(O[H])C([H])([H])O[C@@]([H])(C([H])([H])C(=C(/[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C2=C3SSC([H])=C3N([H])C2=O)\C([H])([H])[H])C([H])([H])[C@]1([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44N2O8S2/c1-19(14-22-16-24(34)30(38,18-40-22)12-9-10-20(2)21(3)33)15-26(36)39-13-8-6-4-5-7-11-25(35)32-27-28-23(17-41-42-28)31-29(27)37/h9-10,15,17,20-22,24,33-34,38H,4-8,11-14,16,18H2,1-3H3,(H,31,37)(H,32,35)/b10-9+,19-15+/t20-,21+,22+,24+,30-/m1/s1

> <INCHI_KEY>
FCMYPMGTCIMUMZ-BLSWCWMMSA-N

> <FORMULA>
C30H44N2O8S2

> <MOLECULAR_WEIGHT>
624.81

> <EXACT_MASS>
624.253908733

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
68.09958992417991

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-({5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}carbamoyl)heptyl (2E)-4-[(2S,4S,5R)-4,5-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-3-methylbut-2-enoate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.254587061000001

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.904583611840685

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.736466394130694

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4003506092684872

> <JCHEM_POLAR_SURFACE_AREA>
154.42

> <JCHEM_REFRACTIVITY>
169.43849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-({5-oxo-4H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}carbamoyl)heptyl (2E)-4-[(2S,4S,5R)-4,5-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 88  0  0  0  0  0  0  0  0999 V2000
    0.5752    2.0422   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    1.5979    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    0.8447    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.3740    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -0.3520    2.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368    0.7286    1.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.2797    1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    0.8807    2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    0.6671    3.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -0.6761    3.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225   -1.6001    2.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580   -0.9436    1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -1.8179    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9994   -1.1359   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3961    0.0213    0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -1.7240   -1.4472 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4762   -1.0580   -2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432   -0.2045   -3.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8579    0.3763   -4.1629 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9207    1.5135   -5.5482 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4627    1.1069   -4.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4817    0.2604   -3.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4293   -0.3314   -3.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8414   -1.0938   -2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4887   -1.7548   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969    2.0432   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024    1.6471    0.4869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3246    2.2847   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315    1.4007   -0.0867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6557    2.2494   -0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4827    0.6782    1.2149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3288    1.6364    2.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710   -0.0564    1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1301   -1.0723    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2802   -0.9639   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7467   -1.9163   -1.1512 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0733   -2.4993   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9384   -1.1617   -2.4588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6395   -0.5345   -2.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9667   -0.2367   -2.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914   -0.2197    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    0.2757    0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    2.7136   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    2.6346   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    1.1735   -1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    0.5653    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524    0.5729    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -0.8281    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    0.5314    3.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    2.0048    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    1.2789    4.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696    1.2513    2.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -1.1390    4.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001   -0.5627    4.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346   -2.5410    3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233   -1.9867    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -0.7782    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    0.0235    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562   -2.7748    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919   -2.0545   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248   -2.6816   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3791    1.5302   -5.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4715   -0.2050   -3.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    1.7034   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    3.1697   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    2.0172    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    2.4443   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    3.2666    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237    0.7512   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4640    1.8048   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1640    2.1698    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544   -0.5628    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5659    0.7110    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5068   -1.9229    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9513   -0.1188    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0443   -2.7583   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8076   -2.5601   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5226   -1.8761    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9205   -3.5297   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2607   -1.9066   -3.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5863    0.5507   -2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6206   -0.5739   -4.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7970   -1.0971   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5297   -0.4123   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612   -0.2875    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542   -1.2670    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 31 41  1  0
 41 42  1  0
 24 17  1  0
 42 27  1  0
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  1 43  1  0
  1 44  1  0
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  7 47  1  0
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 16 61  1  0
 21 62  1  0
 23 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  1
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 28 68  1  0
 29 69  1  6
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 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  6
 37 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  6
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 39 83  1  0
 40 84  1  0
 41 85  1  0
 41 86  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       0.575   2.042  -0.638  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.591   1.598   0.175  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.402   0.845   1.220  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.921   0.374   1.689  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.881  -0.352   2.724  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.037   0.729   1.020  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.334   0.280   1.485  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.566   0.881   2.812  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.870   0.667   3.449  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.350  -0.676   3.776  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.622  -1.600   2.652  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.658  -0.944   1.740  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.003  -1.818   0.570  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.999  -1.136  -0.283  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.396   0.021   0.039  0.00  0.00           O+0
HETATM   16  N   UNK     0       8.530  -1.724  -1.447  0.00  0.00           N+0
HETATM   17  C   UNK     0       9.476  -1.058  -2.245  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.243  -0.205  -3.344  0.00  0.00           C+0
HETATM   19  S   UNK     0       7.858   0.376  -4.163  0.00  0.00           S+0
HETATM   20  S   UNK     0       8.921   1.514  -5.548  0.00  0.00           S+0
HETATM   21  C   UNK     0      10.463   1.107  -4.942  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.482   0.260  -3.864  0.00  0.00           C+0
HETATM   23  N   UNK     0      11.429  -0.331  -3.056  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.841  -1.094  -2.120  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.489  -1.755  -1.241  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.897   2.043  -0.253  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.102   1.647   0.487  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.325   2.285  -0.198  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.532   1.401  -0.087  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.656   2.249  -0.044  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.483   0.678   1.215  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.329   1.636   2.241  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.771  -0.056   1.525  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.130  -1.072   0.523  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.280  -0.964  -0.129  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.747  -1.916  -1.151  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.073  -2.499  -0.717  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.938  -1.162  -2.459  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.640  -0.535  -2.917  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.967  -0.237  -2.347  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.291  -0.220   1.237  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.233   0.276   0.539  0.00  0.00           O+0
HETATM   43  H   UNK     0       0.276   2.714  -1.473  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.260   2.635  -0.006  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.147   1.174  -1.051  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.295   0.565   1.760  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.052   0.573   0.726  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.169  -0.828   1.514  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.750   0.531   3.519  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.338   2.005   2.766  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.926   1.279   4.435  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.670   1.251   2.841  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.571  -1.139   4.487  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.300  -0.563   4.397  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.135  -2.541   3.077  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.823  -1.987   2.071  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.567  -0.778   2.340  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.285   0.024   1.357  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.456  -2.775   0.921  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.092  -2.054  -0.042  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.225  -2.682  -1.743  0.00  0.00           H+0
HETATM   62  H   UNK     0      11.379   1.530  -5.427  0.00  0.00           H+0
HETATM   63  H   UNK     0      12.472  -0.205  -3.157  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.032   1.703  -1.324  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.849   3.170  -0.357  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.171   2.017   1.528  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.021   2.444  -1.262  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.548   3.267   0.259  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.624   0.751  -0.964  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.464   1.805  -0.384  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.164   2.170   2.264  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.654  -0.563   2.506  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.566   0.711   1.563  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.507  -1.923   0.272  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.951  -0.119   0.087  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.044  -2.758  -1.294  0.00  0.00           H+0
HETATM   77  H   UNK     0     -10.808  -2.560  -1.544  0.00  0.00           H+0
HETATM   78  H   UNK     0     -10.523  -1.876   0.097  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.921  -3.530  -0.315  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.261  -1.907  -3.231  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.586   0.551  -2.645  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.621  -0.574  -4.033  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.797  -1.097  -2.496  0.00  0.00           H+0
HETATM   84  H   UNK     0     -10.530  -0.412  -1.556  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.961  -0.288   2.317  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.554  -1.267   0.976  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   26                                                  
CONECT    3    2    4   46                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   47   48                                             
CONECT    8    7    9   49   50                                             
CONECT    9    8   10   51   52                                             
CONECT   10    9   11   53   54                                             
CONECT   11   10   12   55   56                                             
CONECT   12   11   13   57   58                                             
CONECT   13   12   14   59   60                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   61                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   62                                                  
CONECT   22   21   23   18                                                  
CONECT   23   22   24   63                                                  
CONECT   24   23   25   17                                                  
CONECT   25   24                                                            
CONECT   26    2   27   64   65                                             
CONECT   27   26   28   42   66                                             
CONECT   28   27   29   67   68                                             
CONECT   29   28   30   31   69                                             
CONECT   30   29   70                                                       
CONECT   31   29   32   33   41                                             
CONECT   32   31   71                                                       
CONECT   33   31   34   72   73                                             
CONECT   34   33   35   74                                                  
CONECT   35   34   36   75                                                  
CONECT   36   35   37   38   76                                             
CONECT   37   36   77   78   79                                             
CONECT   38   36   39   40   80                                             
CONECT   39   38   81   82   83                                             
CONECT   40   38   84                                                       
CONECT   41   31   42   85   86                                             
CONECT   42   41   27                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   16                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   41                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  176    0
END

RDKit          3D

86 88  0  0  0  0  0  0  0  0999 V2000
    0.5752    2.0422   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    1.5979    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    0.8447    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.3740    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -0.3520    2.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368    0.7286    1.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.2797    1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    0.8807    2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    0.6671    3.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -0.6761    3.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225   -1.6001    2.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580   -0.9436    1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -1.8179    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9994   -1.1359   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3961    0.0213    0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -1.7240   -1.4472 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4762   -1.0580   -2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432   -0.2045   -3.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8579    0.3763   -4.1629 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9207    1.5135   -5.5482 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4627    1.1069   -4.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4817    0.2604   -3.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4293   -0.3314   -3.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8414   -1.0938   -2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4887   -1.7548   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7467   -1.9163   -1.1512 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0733   -2.4993   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6395   -0.5345   -2.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8233   -1.9867    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -0.7782    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    0.0235    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562   -2.7748    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919   -2.0545   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248   -2.6816   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3791    1.5302   -5.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4715   -0.2050   -3.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    1.7034   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    3.1697   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    2.0172    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    2.4443   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    3.2666    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237    0.7512   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4640    1.8048   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1640    2.1698    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544   -0.5628    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5068   -1.9229    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9513   -0.1188    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5542   -1.2670    0.9764 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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 22 18  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
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 40 84  1  0
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 41 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
8-{[(2E)-4-[(2S,4S)-4,5-dihydroxy-5-[(2E)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-3-methylbut-2-enoyl]oxy}-N-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidate	Generator

Chemical Formula

C₃₀H₄₄N₂O₈S₂

Average Mass

624.8100 Da

Monoisotopic Mass

624.25391 Da

IUPAC Name

7-({5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}carbamoyl)heptyl (2E)-4-[(2S,4S,5R)-4,5-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-3-methylbut-2-enoate

Traditional Name

7-({5-oxo-4H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}carbamoyl)heptyl (2E)-4-[(2S,4S,5R)-4,5-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-3-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CC(O)C(C)\C=C\CC1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCC(=O)NC2=C3SSC=C3NC2=O)C[C@@H]1O

InChI Identifier

InChI=1S/C30H44N2O8S2/c1-19(14-22-16-24(34)30(38,18-40-22)12-9-10-20(2)21(3)33)15-26(36)39-13-8-6-4-5-7-11-25(35)32-27-28-23(17-41-42-28)31-29(27)37/h9-10,15,17,20-22,24,33-34,38H,4-8,11-14,16,18H2,1-3H3,(H,31,37)(H,32,35)/b10-9+,19-15+/t20?,21?,22-,24-,30?/m0/s1

InChI Key

FCMYPMGTCIMUMZ-BLSWCWMMSA-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
Alteromonas	NPAtlas	9207918
Alteromonas rava sp. nov. SANK 73390	Bacteria	KNApSAcK

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	2.97	ALOGPS
logP	2.25	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.74	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	154.42 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	169.44 m³·mol⁻¹	ChemAxon
Polarizability	68.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA008500

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585471

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Thiomarinol G (NP0023477)

MOL for NP0023477 (Thiomarinol G)

3D MOL for NP0023477 (Thiomarinol G)

3D SDF for NP0023477 (Thiomarinol G)

3D-SDF for NP0023477 (Thiomarinol G)

PDB for NP0023477 (Thiomarinol G)

3D PDB for NP0023477 (Thiomarinol G)

SMILES for NP0023477 (Thiomarinol G)

INCHI for NP0023477 (Thiomarinol G)

Structure for NP0023477 (Thiomarinol G)

3D Structure for NP0023477 (Thiomarinol G)