Np mrd loader

Showing NP-Card for Grincamycin B (NP0010635)

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Record Information
Version2.0
Created at2021-01-05 20:05:21 UTC
Updated at2026-02-09 12:01:26 UTC
NP-MRD IDNP0010635
Natural Product DOIhttps://doi.org/10.57994/5920
Secondary Accession NumbersNone
Natural Product Identification
Common NameGrincamycin B
Provided ByNPAtlasNPAtlas Logo
Description Grincamycin B is found in Streptomyces and Streptomyces lusitanus. Grincamycin B was first documented in 2012 (PMID: 22304344). Based on a literature review very few articles have been published on Grincamycin B.
Structure
Data?1621576402
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0010635 (Grincamycin B)


  Mrv1652307012121333D          

129136  0  0  0  0            999 V2000
   14.8984    1.5982    2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0042    1.6048    1.3635 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7597    1.0495    1.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9520    0.9758    0.4990 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7915    1.7203    0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689    0.9288    0.6981 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9984    0.7469    2.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6682    0.0312    1.7854 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8586    0.8964    0.8851 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6504    0.2490   -0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951    0.2943   -0.7305 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3432    1.1065   -2.0006 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6815    2.4400   -1.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    1.0823   -2.6943 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3261   -0.2133   -2.5393 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1421   -0.1051   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    0.9098   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.9456    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265   -0.1092   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -1.1210   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -1.1756   -1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703   -2.1753   -2.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -2.1666   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -3.1142   -1.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981   -2.1182   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -3.1200   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035   -3.0853    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -2.1118    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6392   -1.9368    2.1925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6877   -2.9595    2.1880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8003   -2.4223    3.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545   -4.2477    2.7979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8639   -4.1473    4.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9137   -3.1193    4.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960   -5.3012    4.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2370   -3.1683    0.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8447   -2.0615    0.4218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1977   -1.6286   -0.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8676   -0.3313   -1.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3481   -0.4127   -1.3100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8471    0.9115   -1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5564    1.2157   -2.4147 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9854    1.4804   -1.9740 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9754    2.6366   -1.0174 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5984    3.1819   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0793    3.4562    0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8418    3.3955   -2.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2346    4.7143   -2.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0209    2.3271   -3.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8927   -1.2308   -0.2118 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2769   -0.4152    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1608   -2.3347    0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974   -1.0755    1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7365   -0.0763    2.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -1.1076    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -0.0599    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    0.9048    1.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098   -1.2621   -2.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -1.1210   -1.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1112   -1.6391    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5988    2.0674    0.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6865    1.5700   -0.2353 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2926    2.7674   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5455    1.5877   -0.7534 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8579    0.8600   -1.0478 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6648    0.9480    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7936    0.5061    0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7978    0.9835    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3844    1.1004    3.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2642    2.6175    2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8276    2.6793    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709   -0.0868    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9453   -0.1136    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395    1.7482    2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637    0.1137    2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622   -0.1938    2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9386   -0.9389    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654    1.3023    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6726    0.8067   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053    0.7216   -2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    2.9034   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273    1.9507   -2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    1.3015   -3.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -0.4936   -3.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    1.7410   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    1.7529    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -2.9808   -2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -3.9125   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009   -3.8756    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0335   -0.8970    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625   -1.7868    3.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9836   -3.2073    3.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3838   -4.7453    2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4935   -6.1874    4.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8450   -1.1874    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414   -1.4153   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3636   -2.4333   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4443   -0.0500   -2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5363    0.4622   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006   -0.8444   -2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6656    1.6469   -2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2022    2.2322    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7216    3.4154   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7620    3.4464   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3399    5.3081   -3.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9104    4.5346   -3.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8374    5.3402   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8930   -1.6399   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6644   -1.1010    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2744    0.6990    2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947   -1.7709   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4615    3.4884   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012    2.4243   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7332    2.6541   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8211    1.4250   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6586   -0.1946   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3614    1.4328   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0010635 (Grincamycin B)

     RDKit          3D

129136  0  0  0  0  0  0  0  0999 V2000
   14.8984    1.5982    2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0042    1.6048    1.3635 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7597    1.0495    1.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9520    0.9758    0.4990 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7915    1.7203    0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689    0.9288    0.6981 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9984    0.7469    2.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6682    0.0312    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586    0.8964    0.8851 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6504    0.2490   -0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951    0.2943   -0.7305 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3432    1.1065   -2.0006 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6815    2.4400   -1.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    1.0823   -2.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -0.2133   -2.5393 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1421   -0.1051   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    0.9098   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.9456    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265   -0.1092   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -1.1210   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -1.1756   -1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703   -2.1753   -2.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -2.1666   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -3.1142   -1.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981   -2.1182   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -3.1200   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035   -3.0853    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -2.1118    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6392   -1.9368    2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877   -2.9595    2.1880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8003   -2.4223    3.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545   -4.2477    2.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8639   -4.1473    4.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9137   -3.1193    4.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960   -5.3012    4.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2370   -3.1683    0.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8447   -2.0615    0.4218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1977   -1.6286   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8676   -0.3313   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5564    1.2157   -2.4147 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9854    1.4804   -1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9754    2.6366   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5984    3.1819   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0793    3.4562    0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8418    3.3955   -2.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2346    4.7143   -2.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0209    2.3271   -3.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8927   -1.2308   -0.2118 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2769   -0.4152    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1608   -2.3347    0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974   -1.0755    1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7365   -0.0763    2.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -1.1076    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -0.0599    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    0.9048    1.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098   -1.2621   -2.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -1.1210   -1.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1112   -1.6391    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5988    2.0674    0.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6865    1.5700   -0.2353 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2926    2.7674   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5455    1.5877   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8579    0.8600   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6648    0.9480    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7936    0.5061    0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7978    0.9835    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3844    1.1004    3.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2642    2.6175    2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8276    2.6793    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709   -0.0868    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9072    2.9034   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273    1.9507   -2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    1.3015   -3.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -0.4936   -3.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    1.7410   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    1.7529    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -2.9808   -2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -3.9125   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009   -3.8756    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0335   -0.8970    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625   -1.7868    3.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9836   -3.2073    3.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1414   -1.4153   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3636   -2.4333   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4443   -0.0500   -2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5363    0.4622   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006   -0.8444   -2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3085    0.5677   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6656    1.6469   -2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2022    2.2322    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7216    3.4154   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7620    3.4464   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3399    5.3081   -3.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9104    4.5346   -3.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8374    5.3402   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8930   -1.6399   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6644   -1.1010    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5042    0.2764    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    0.6990    2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947   -1.7709   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186   -0.7577    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381   -2.2040    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -2.2639   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    0.8628   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0771    3.1617   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4615    3.4884   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012    2.4243   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7332    2.6541   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8211    1.4250   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3614    1.4328   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0010635 (Grincamycin B)


  Mrv1652307012121333D          

129136  0  0  0  0            999 V2000
   14.8984    1.5982    2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0042    1.6048    1.3635 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7597    1.0495    1.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9520    0.9758    0.4990 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7915    1.7203    0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689    0.9288    0.6981 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9984    0.7469    2.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6682    0.0312    1.7854 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8586    0.8964    0.8851 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6504    0.2490   -0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951    0.2943   -0.7305 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3432    1.1065   -2.0006 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6815    2.4400   -1.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    1.0823   -2.6943 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3261   -0.2133   -2.5393 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1421   -0.1051   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    0.9098   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.9456    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265   -0.1092   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -1.1210   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -1.1756   -1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703   -2.1753   -2.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -2.1666   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -3.1142   -1.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981   -2.1182   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -3.1200   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035   -3.0853    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -2.1118    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6392   -1.9368    2.1925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6877   -2.9595    2.1880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8003   -2.4223    3.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545   -4.2477    2.7979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8639   -4.1473    4.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9137   -3.1193    4.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960   -5.3012    4.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2370   -3.1683    0.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8447   -2.0615    0.4218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1977   -1.6286   -0.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8676   -0.3313   -1.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3481   -0.4127   -1.3100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8471    0.9115   -1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5564    1.2157   -2.4147 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9854    1.4804   -1.9740 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9754    2.6366   -1.0174 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5984    3.1819   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0793    3.4562    0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8418    3.3955   -2.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2346    4.7143   -2.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0209    2.3271   -3.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8927   -1.2308   -0.2118 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2769   -0.4152    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1608   -2.3347    0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974   -1.0755    1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7365   -0.0763    2.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -1.1076    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -0.0599    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    0.9048    1.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098   -1.2621   -2.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -1.1210   -1.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1112   -1.6391    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5988    2.0674    0.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6865    1.5700   -0.2353 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2926    2.7674   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5455    1.5877   -0.7534 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8579    0.8600   -1.0478 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6648    0.9480    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7936    0.5061    0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7978    0.9835    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3844    1.1004    3.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2642    2.6175    2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8276    2.6793    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709   -0.0868    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9453   -0.1136    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395    1.7482    2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637    0.1137    2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622   -0.1938    2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9386   -0.9389    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654    1.3023    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6726    0.8067   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053    0.7216   -2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    2.9034   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273    1.9507   -2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    1.3015   -3.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -0.4936   -3.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    1.7410   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    1.7529    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -2.9808   -2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -3.9125   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009   -3.8756    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0335   -0.8970    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625   -1.7868    3.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9836   -3.2073    3.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7551   -2.3424    2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5074   -1.5057    3.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838   -4.7453    2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1296   -4.9892    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935   -6.1874    4.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8450   -1.1874    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414   -1.4153   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3636   -2.4333   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4443   -0.0500   -2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5363    0.4622   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006   -0.8444   -2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5866    0.3854   -3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3085    0.5677   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6656    1.6469   -2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2022    2.2322    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7216    3.4154   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7620    3.4464   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3399    5.3081   -3.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9104    4.5346   -3.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8374    5.3402   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8930   -1.6399   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6644   -1.1010    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1607    0.1970    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5042    0.2764    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    0.6990    2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947   -1.7709   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186   -0.7577    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381   -2.2040    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -2.2639   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    0.8628   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0771    3.1617   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4615    3.4884   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012    2.4243   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7332    2.6541   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8211    1.4250   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6586   -0.1946   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3614    1.4328   -1.8342 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  1  0  0  0  0
  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 16 17  2  0  0  0  0
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 19 20  1  0  0  0  0
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 33 35  1  0  0  0  0
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 37 38  1  0  0  0  0
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 42 43  1  0  0  0  0
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 45 47  1  0  0  0  0
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 47 49  1  0  0  0  0
 40 50  1  0  0  0  0
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 28 53  1  0  0  0  0
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 53 55  2  0  0  0  0
 55 56  1  0  0  0  0
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 15 58  1  0  0  0  0
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  9 61  1  0  0  0  0
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 37 98  1  1  0  0  0
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 64127  1  0  0  0  0
 65128  1  0  0  0  0
 65129  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@](O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C(=O)C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C2C(=O)C3=C(O[H])C(=C([H])C([H])=C3C(=O)C2=C1O[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C(=O)C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H62O18/c1-22-31(50)11-15-38(60-22)64-34-13-17-40(62-24(34)3)66-48-26(5)59-36(19-33(48)52)28-9-10-30-43(45(28)56)47(58)29-8-7-27(44(55)42(29)46(30)57)20-49(6,21-37(53)54)67-41-18-14-35(25(4)63-41)65-39-16-12-32(51)23(2)61-39/h7-10,22-26,33-36,38-41,48,52,55-56H,11-21H2,1-6H3,(H,53,54)/t22-,23-,24-,25-,26+,33+,34-,35-,36+,38-,39-,40-,41-,48+,49+/m0/s1

> <INCHI_KEY>
FMPNXDMJKBQLJR-SVDKGFTASA-N

> <FORMULA>
C49H62O18

> <MOLECULAR_WEIGHT>
939.017

> <EXACT_MASS>
938.393615156

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
99.78020506442866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-4-{1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxo-9,10-dihydroanthracen-2-yl}-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}butanoic acid

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
6.532247966666665

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.594020658177738

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4928850686736994

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2294463928102664

> <JCHEM_POLAR_SURFACE_AREA>
249.33999999999992

> <JCHEM_REFRACTIVITY>
234.71880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-4-{1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0010635 (Grincamycin B)

     RDKit          3D

129136  0  0  0  0  0  0  0  0999 V2000
   14.8984    1.5982    2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0042    1.6048    1.3635 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7597    1.0495    1.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9520    0.9758    0.4990 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7915    1.7203    0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689    0.9288    0.6981 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9984    0.7469    2.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6682    0.0312    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586    0.8964    0.8851 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6504    0.2490   -0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951    0.2943   -0.7305 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3432    1.1065   -2.0006 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0010635 (Grincamycin B)

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      14.898   1.598   2.563  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.004   1.605   1.363  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.760   1.050   1.602  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.952   0.976   0.499  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.791   1.720   0.808  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.669   0.929   0.698  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.998   0.747   2.057  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.668   0.031   1.785  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.859   0.896   0.885  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.650   0.249  -0.313  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.295   0.294  -0.731  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.343   1.107  -2.001  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.681   2.440  -1.734  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.030   1.082  -2.694  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.326  -0.213  -2.539  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.142  -0.105  -1.649  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.914   0.910  -0.760  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.794   0.946   0.056  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.127  -0.109  -0.054  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.115  -1.121  -0.952  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.224  -1.176  -1.770  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.470  -2.175  -2.660  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.903  -2.167  -1.019  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.744  -3.114  -1.813  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.098  -2.118  -0.175  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.046  -3.120  -0.297  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.204  -3.085   0.477  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.458  -2.112   1.358  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.639  -1.937   2.192  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.688  -2.959   2.188  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.800  -2.422   3.132  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.255  -4.248   2.798  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.864  -4.147   4.238  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.914  -3.119   4.935  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.396  -5.301   4.888  0.00  0.00           O+0
HETATM   36  O   UNK     0      -7.237  -3.168   0.919  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.845  -2.062   0.422  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.198  -1.629  -0.899  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.868  -0.331  -1.342  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.348  -0.413  -1.310  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.847   0.912  -1.268  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.556   1.216  -2.415  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.985   1.480  -1.974  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.975   2.637  -1.017  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.598   3.182  -0.935  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.079   3.456   0.131  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.842   3.396  -2.182  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.235   4.714  -2.850  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.021   2.327  -3.076  0.00  0.00           O+0
HETATM   50  C   UNK     0      -9.893  -1.231  -0.212  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.277  -0.415   1.011  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.161  -2.335   0.099  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.497  -1.075   1.498  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.736  -0.076   2.390  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.341  -1.108   0.724  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.329  -0.060   0.799  0.00  0.00           C+0
HETATM   57  O   UNK     0      -1.456   0.905   1.588  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.110  -1.262  -2.137  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.879  -1.121  -1.034  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.111  -1.639   0.183  0.00  0.00           C+0
HETATM   61  O   UNK     0       7.599   2.067   0.526  0.00  0.00           O+0
HETATM   62  C   UNK     0       8.687   1.570  -0.235  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.293   2.767  -0.960  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.546   1.588  -0.753  0.00  0.00           C+0
HETATM   65  C   UNK     0      13.858   0.860  -1.048  0.00  0.00           C+0
HETATM   66  C   UNK     0      14.665   0.948   0.197  0.00  0.00           C+0
HETATM   67  O   UNK     0      15.794   0.506   0.238  0.00  0.00           O+0
HETATM   68  H   UNK     0      15.798   0.984   2.323  0.00  0.00           H+0
HETATM   69  H   UNK     0      14.384   1.100   3.420  0.00  0.00           H+0
HETATM   70  H   UNK     0      15.264   2.618   2.813  0.00  0.00           H+0
HETATM   71  H   UNK     0      13.828   2.679   1.075  0.00  0.00           H+0
HETATM   72  H   UNK     0      11.671  -0.087   0.274  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.945  -0.114   0.366  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.739   1.748   2.429  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.564   0.114   2.738  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.162  -0.194   2.746  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.939  -0.939   1.297  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.965   1.302   1.371  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.673   0.807  -0.009  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.105   0.722  -2.712  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.907   2.903  -1.320  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.427   1.951  -2.357  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.191   1.302  -3.806  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.883  -0.494  -3.553  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.590   1.741  -0.636  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.627   1.753   0.756  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.083  -2.981  -2.971  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.852  -3.913  -1.007  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.901  -3.876   0.315  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.034  -0.897   1.942  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.263  -1.787   3.245  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.984  -3.207   3.877  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.755  -2.342   2.545  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.507  -1.506   3.633  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.384  -4.745   2.321  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.130  -4.989   2.831  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.494  -6.187   4.452  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.845  -1.187   1.115  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.141  -1.415  -0.834  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.364  -2.433  -1.636  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.444  -0.050  -2.313  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.536   0.462  -0.629  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.701  -0.844  -2.293  0.00  0.00           H+0
HETATM  104  H   UNK     0     -10.587   0.385  -3.132  0.00  0.00           H+0
HETATM  105  H   UNK     0     -12.309   0.568  -1.444  0.00  0.00           H+0
HETATM  106  H   UNK     0     -12.666   1.647  -2.836  0.00  0.00           H+0
HETATM  107  H   UNK     0     -12.202   2.232   0.009  0.00  0.00           H+0
HETATM  108  H   UNK     0     -12.722   3.415  -1.298  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.762   3.446  -1.947  0.00  0.00           H+0
HETATM  110  H   UNK     0      -9.340   5.308  -3.106  0.00  0.00           H+0
HETATM  111  H   UNK     0     -10.910   4.535  -3.728  0.00  0.00           H+0
HETATM  112  H   UNK     0     -10.837   5.340  -2.137  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.893  -1.640  -0.582  0.00  0.00           H+0
HETATM  114  H   UNK     0     -10.664  -1.101   1.782  0.00  0.00           H+0
HETATM  115  H   UNK     0     -11.161   0.197   0.689  0.00  0.00           H+0
HETATM  116  H   UNK     0      -9.504   0.276   1.342  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.274   0.699   2.663  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.795  -1.771  -1.184  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.719  -0.758   0.728  0.00  0.00           H+0
HETATM  120  H   UNK     0       4.838  -2.204   0.822  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.263  -2.264  -0.118  0.00  0.00           H+0
HETATM  122  H   UNK     0       8.322   0.863  -1.002  0.00  0.00           H+0
HETATM  123  H   UNK     0      10.077   3.162  -0.293  0.00  0.00           H+0
HETATM  124  H   UNK     0       8.461   3.488  -1.140  0.00  0.00           H+0
HETATM  125  H   UNK     0       9.701   2.424  -1.922  0.00  0.00           H+0
HETATM  126  H   UNK     0      12.733   2.654  -0.621  0.00  0.00           H+0
HETATM  127  H   UNK     0      11.821   1.425  -1.581  0.00  0.00           H+0
HETATM  128  H   UNK     0      13.659  -0.195  -1.316  0.00  0.00           H+0
HETATM  129  H   UNK     0      14.361   1.433  -1.834  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2    1    3   66   71                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   64   72                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   62   73                                             
CONECT    7    6    8   74   75                                             
CONECT    8    7    9   76   77                                             
CONECT    9    8   10   61   78                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   59   79                                             
CONECT   12   11   13   14   80                                             
CONECT   13   12   81                                                       
CONECT   14   12   15   82   83                                             
CONECT   15   14   16   58   84                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18   85                                                  
CONECT   18   17   19   86                                                  
CONECT   19   18   20   56                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22   16                                                  
CONECT   22   21   87                                                       
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   55                                                  
CONECT   26   25   27   88                                                  
CONECT   27   26   28   89                                                  
CONECT   28   27   29   53                                                  
CONECT   29   28   30   90   91                                             
CONECT   30   29   31   32   36                                             
CONECT   31   30   92   93   94                                             
CONECT   32   30   33   95   96                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   97                                                       
CONECT   36   30   37                                                       
CONECT   37   36   38   52   98                                             
CONECT   38   37   39   99  100                                             
CONECT   39   38   40  101  102                                             
CONECT   40   39   41   50  103                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   49  104                                             
CONECT   43   42   44  105  106                                             
CONECT   44   43   45  107  108                                             
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49  109                                             
CONECT   48   47  110  111  112                                             
CONECT   49   47   42                                                       
CONECT   50   40   51   52  113                                             
CONECT   51   50  114  115  116                                             
CONECT   52   50   37                                                       
CONECT   53   28   54   55                                                  
CONECT   54   53  117                                                       
CONECT   55   53   56   25                                                  
CONECT   56   55   57   19                                                  
CONECT   57   56                                                            
CONECT   58   15   59                                                       
CONECT   59   58   60   11  118                                             
CONECT   60   59  119  120  121                                             
CONECT   61    9   62                                                       
CONECT   62   61   63    6  122                                             
CONECT   63   62  123  124  125                                             
CONECT   64    4   65  126  127                                             
CONECT   65   64   66  128  129                                             
CONECT   66   65   67    2                                                  
CONECT   67   66                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    2                                                            
CONECT   72    4                                                            
CONECT   73    6                                                            
CONECT   74    7                                                            
CONECT   75    7                                                            
CONECT   76    8                                                            
CONECT   77    8                                                            
CONECT   78    9                                                            
CONECT   79   11                                                            
CONECT   80   12                                                            
CONECT   81   13                                                            
CONECT   82   14                                                            
CONECT   83   14                                                            
CONECT   84   15                                                            
CONECT   85   17                                                            
CONECT   86   18                                                            
CONECT   87   22                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   29                                                            
CONECT   91   29                                                            
CONECT   92   31                                                            
CONECT   93   31                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   35                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   48                                                            
CONECT  112   48                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   51                                                            
CONECT  116   51                                                            
CONECT  117   54                                                            
CONECT  118   59                                                            
CONECT  119   60                                                            
CONECT  120   60                                                            
CONECT  121   60                                                            
CONECT  122   62                                                            
CONECT  123   63                                                            
CONECT  124   63                                                            
CONECT  125   63                                                            
CONECT  126   64                                                            
CONECT  127   64                                                            
CONECT  128   65                                                            
CONECT  129   65                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  272    0
END
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3D PDB for NP0010635 (Grincamycin B)

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SMILES for NP0010635 (Grincamycin B)
[H]OC(=O)C([H])([H])[C@@](O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C(=O)C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C2C(=O)C3=C(O[H])C(=C([H])C([H])=C3C(=O)C2=C1O[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C(=O)C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])C1([H])[H]
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INCHI for NP0010635 (Grincamycin B)
InChI=1S/C49H62O18/c1-22-31(50)11-15-38(60-22)64-34-13-17-40(62-24(34)3)66-48-26(5)59-36(19-33(48)52)28-9-10-30-43(45(28)56)47(58)29-8-7-27(44(55)42(29)46(30)57)20-49(6,21-37(53)54)67-41-18-14-35(25(4)63-41)65-39-16-12-32(51)23(2)61-39/h7-10,22-26,33-36,38-41,48,52,55-56H,11-21H2,1-6H3,(H,53,54)/t22-,23-,24-,25-,26+,33+,34-,35-,36+,38-,39-,40-,41-,48+,49+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(3R)-4-{1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxo-9,10-dihydroanthracen-2-yl}-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}butanoateGenerator
Chemical FormulaC49H62O18
Average Mass939.0170 Da
Monoisotopic Mass938.39362 Da
IUPAC Name(3R)-4-{1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxo-9,10-dihydroanthracen-2-yl}-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}butanoic acid
Traditional Name(3R)-4-{1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}butanoic acid
CAS Registry NumberNot Available
SMILES
C[C@@H]1O[C@H](CC[C@@H]1O[C@H]1CCC(=O)[C@H](C)O1)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O)C1=C(O)C2=C(C=C1)C(=O)C1=C(C=CC(C[C@](C)(CC(O)=O)O[C@H]3CC[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)=C1O)C2=O
InChI Identifier
InChI=1S/C49H62O18/c1-22-31(50)11-15-38(60-22)64-34-13-17-40(62-24(34)3)66-48-26(5)59-36(19-33(48)52)28-9-10-30-43(45(28)56)47(58)29-8-7-27(44(55)42(29)46(30)57)20-49(6,21-37(53)54)67-41-18-14-35(25(4)63-41)65-39-16-12-32(51)23(2)61-39/h7-10,22-26,33-36,38-41,48,52,55-56H,11-21H2,1-6H3,(H,53,54)/t22-,23-,24-,25-,26+,33+,34-,35-,36+,38-,39-,40-,41-,48+,49+/m0/s1
InChI KeyFMPNXDMJKBQLJR-SVDKGFTASA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500.0, Chloroform-d, simulated)epoynton@sfu.caNot AvailableNot Available2026-02-09View Spectrum
1D NMR13C NMR Spectrum (1D, 125.0, Chloroform-d, simulated)epoynton@sfu.caNot AvailableNot Available2026-02-09View Spectrum
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Streptomyces lusitanus
      Not Available
Streptomyces lusitanusLOTUS Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.62ALOGPS
logP6.53ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)3.49ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area249.34 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity234.72 m³·mol⁻¹ChemAxon
Polarizability99.78 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA015404  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28531250  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57332649  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Huang H, Yang T, Ren X, Liu J, Song Y, Sun A, Ma J, Wang B, Zhang Y, Huang C, Zhang C, Ju J: Cytotoxic angucycline class glycosides from the deep sea actinomycete Streptomyces lusitanus SCSIO LR32. J Nat Prod. 2012 Feb 24;75(2):202-8. doi: 10.1021/np2008335. Epub 2012 Feb 3. [PubMed:22304344  ] 
  2. DOI: 10.1021/np2008335
  3. PMID: 22304344