Np mrd loader

Showing NP-Card for Terrosamycin A (NP0019935)

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Record Information
Version2.0
Created at2021-01-06 05:27:15 UTC
Updated at2021-07-15 17:32:18 UTC
NP-MRD IDNP0019935
Secondary Accession NumbersNone
Natural Product Identification
Common NameTerrosamycin A
Provided ByNPAtlasNPAtlas Logo
Description Terrosamycin A is found in Streptomyces. Based on a literature review very few articles have been published on (2R)-2-[(2S,3S,6R)-6-{[(2S,3R,5S,6R)-6-{[(2R,3S,5R,6S)-6-[(2R,3R,5R)-2,5-dihydroxy-5-[(2S,5S)-5-[(2R,5R,6S)-5-hydroxy-5,6-dimethyloxan-2-yl]-5-methyloxolan-2-yl]-3-methyl-4-oxohexyl]-6-hydroxy-3,5-dimethyloxan-2-yl]methyl}-6-hydroxy-3,5-dimethyloxan-2-yl]methyl}-3-methyloxan-2-yl]propanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0019935 (Terrosamycin A)


  Mrv1652307042107493D          

133137  0  0  0  0            999 V2000
  -11.9102   -0.5887   -2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5921   -1.3071   -1.9177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8303   -1.4174   -3.1968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3534   -1.5805   -3.0344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9582   -0.3749   -2.1043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5024   -0.1760   -2.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8812    0.9496   -1.3785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5597    0.9120   -1.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    0.9323   -0.7230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5935    1.8142   -1.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113   -0.3618   -0.6939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8107   -0.6248    0.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7790    0.2354    0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -0.0176    1.1258 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5272   -1.3890    0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428    0.7378    0.5966 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7762    0.7152    1.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9131    1.1494    2.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -0.5758    0.9608 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7737   -0.7509   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -0.5989    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.2833    2.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934   -1.5493    1.7459 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5781   -2.9162    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694   -1.6694    3.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -0.9905    1.0494 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6434    0.2307    1.7675 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4652    1.3121    0.7215 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6150    0.4989   -0.5340 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8089    1.1397   -1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    0.4212   -1.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5920    1.8422   -1.1667 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7560    1.6982   -2.1273 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6723    0.6564   -1.5085 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.9014    1.3166   -1.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3476    1.3096    1.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.5092   -0.7667   -0.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9597   -3.1436    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357   -2.5711    3.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9130   -1.7982    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2223    2.0810    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0468    0.4227   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4578    1.4897   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0961   -0.0586   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603    2.5598   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0418    2.2018   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3680    1.3802   -3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193    2.6939   -2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5773   -0.1576   -3.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9522   -0.7290   -2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3242   -1.4113   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1540   -0.0711    3.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for NP0019935 (Terrosamycin A)

     RDKit          3D

133137  0  0  0  0  0  0  0  0999 V2000
  -11.9102   -0.5887   -2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5921   -1.3071   -1.9177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8303   -1.4174   -3.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3534   -1.5805   -3.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9582   -0.3749   -2.1043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5024   -0.1760   -2.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812    0.9496   -1.3785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5597    0.9120   -1.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    0.9323   -0.7230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5935    1.8142   -1.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113   -0.3618   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -0.6248    0.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7790    0.2354    0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -0.0176    1.1258 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5272   -1.3890    0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428    0.7378    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    0.7152    1.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9131    1.1494    2.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -0.5758    0.9608 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7737   -0.7509   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -0.5989    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.2833    2.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934   -1.5493    1.7459 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5781   -2.9162    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694   -1.6694    3.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -0.9905    1.0494 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6434    0.2307    1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4652    1.3121    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    0.4989   -0.5340 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8089    1.1397   -1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    0.4212   -1.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5920    1.8422   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7560    1.6982   -2.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6723    0.6564   -1.5085 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8554   -0.5027   -2.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9014    1.3166   -1.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1990    0.1896   -0.1667 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1163   -0.9812    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8886   -0.2234   -0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0378   -0.7411   -0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521    0.3595    2.3894 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4189    0.6842    3.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -0.7653    2.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774   -1.0732    1.5963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5431   -2.5900    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    1.6464    0.4734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1005    3.1462    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3476    1.3096    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3492    0.9042    0.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5048    1.9181    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5092   -0.7667   -0.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8608   -0.5787   -0.8457 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3930   -1.0623    0.5004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7200   -0.3875    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8411   -0.9172    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6155   -1.9111    0.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4227    0.3326    0.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8618    0.4900   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1183   -0.7398   -3.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7237   -1.0934   -1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8554   -2.3221   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2871   -2.2473   -3.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9756   -0.4366   -3.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8274   -1.4603   -3.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0880   -2.5097   -2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4795    0.4830   -2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0198   -1.1625   -1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2309   -0.0929   -3.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224    1.8893   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060    2.0975   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -1.1861   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -0.5714   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -1.6007   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -1.5710    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    0.4061   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990    1.8254    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489    1.4830    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    2.0976    2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -1.3807    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    0.2360   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   -1.1075   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -1.4885   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -3.1031    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   -3.6654    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597   -3.1436    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357   -2.5711    3.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9130   -1.7982    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    0.1575    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1882    0.4426    2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    1.7847    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2223    2.0810    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2360    2.0232   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    0.4227   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4578    1.4897   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0961   -0.0586   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603    2.5598   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0418    2.2018   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3680    1.3802   -3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193    2.6939   -2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5773   -0.1576   -3.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9522   -0.7290   -2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3242   -1.4113   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7917    1.8717   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4194    0.9607    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1630   -0.7888   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2231   -1.0306    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7438   -1.9209   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453    1.2512    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    1.7315    3.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    0.5881    4.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -0.0711    3.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -1.6323    3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465   -0.4321    3.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535   -0.6257    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273   -2.9936    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -3.0604    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -2.8416    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    1.6729    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    3.6402    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8138    3.6783    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555    3.2548   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981    2.2105    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3156    0.5176    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8253   -0.0838    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9894    1.8428    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1624    1.9239   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0525    2.9611    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0907    0.5188   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1512   -2.1510    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9912    0.6898    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6413   -0.5759    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1644   -0.8686    2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9657    1.1797    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
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 37 39  1  0
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 53129  1  1
 54130  1  0
 54131  1  0
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 57133  1  0
M  END
Download

3D SDF for NP0019935 (Terrosamycin A)


  Mrv1652307042107493D          

133137  0  0  0  0            999 V2000
  -11.9102   -0.5887   -2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5921   -1.3071   -1.9177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8303   -1.4174   -3.1968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3534   -1.5805   -3.0344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9582   -0.3749   -2.1043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5024   -0.1760   -2.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8812    0.9496   -1.3785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5597    0.9120   -1.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    0.9323   -0.7230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5935    1.8142   -1.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113   -0.3618   -0.6939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8107   -0.6248    0.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7790    0.2354    0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -0.0176    1.1258 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5272   -1.3890    0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428    0.7378    0.5966 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7762    0.7152    1.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9131    1.1494    2.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -0.5758    0.9608 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7737   -0.7509   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -0.5989    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.2833    2.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934   -1.5493    1.7459 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5781   -2.9162    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694   -1.6694    3.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -0.9905    1.0494 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6434    0.2307    1.7675 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.8089    1.1397   -1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    0.4212   -1.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5920    1.8422   -1.1667 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7560    1.6982   -2.1273 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6723    0.6564   -1.5085 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.7200   -0.3875    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8433   -1.3807    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    0.2360   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   -1.1075   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -1.4885   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -3.1031    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   -3.6654    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597   -3.1436    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357   -2.5711    3.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9130   -1.7982    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    0.1575    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0019935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@@]([H])(C([H])([H])[C@]2([H])O[C@](O[H])(C([H])([H])[C@@]3([H])O[C@@](O[H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(C(=O)[C@@](O[H])(C([H])([H])[H])[C@@]4([H])O[C@@](C([H])([H])[H])(C([H])([H])C4([H])[H])[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H76O13/c1-23-12-13-31(54-37(23)29(7)39(47)48)20-33-24(2)18-27(5)44(52,55-33)22-34-25(3)19-26(4)43(51,56-34)21-32(45)28(6)38(46)42(11,50)36-15-17-41(10,57-36)35-14-16-40(9,49)30(8)53-35/h23-37,45,49-52H,12-22H2,1-11H3,(H,47,48)/t23-,24+,25-,26+,27-,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,40+,41-,42+,43-,44+/m0/s1

> <INCHI_KEY>
AOWORCAWCUMUFI-YKGJABRQSA-N

> <FORMULA>
C44H76O13

> <MOLECULAR_WEIGHT>
813.079

> <EXACT_MASS>
812.528592507

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
91.5060815756586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,3S,6R)-6-{[(2S,3R,5S,6R)-6-{[(2R,3S,5R,6S)-6-[(2R,3R,5R)-2,5-dihydroxy-5-[(2S,5S)-5-[(2R,5R,6S)-5-hydroxy-5,6-dimethyloxan-2-yl]-5-methyloxolan-2-yl]-3-methyl-4-oxohexyl]-6-hydroxy-3,5-dimethyloxan-2-yl]methyl}-6-hydroxy-3,5-dimethyloxan-2-yl]methyl}-3-methyloxan-2-yl]propanoic acid

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
6.044727697

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.409806719337752

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.283329929958393

> <JCHEM_PKA_STRONGEST_BASIC>
-2.970976546966752

> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999996

> <JCHEM_REFRACTIVITY>
210.94740000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,3S,6R)-6-{[(2S,3R,5S,6R)-6-{[(2R,3S,5R,6S)-6-[(2R,3R,5R)-2,5-dihydroxy-5-[(2S,5S)-5-[(2R,5R,6S)-5-hydroxy-5,6-dimethyloxan-2-yl]-5-methyloxolan-2-yl]-3-methyl-4-oxohexyl]-6-hydroxy-3,5-dimethyloxan-2-yl]methyl}-6-hydroxy-3,5-dimethyloxan-2-yl]methyl}-3-methyloxan-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0019935 (Terrosamycin A)

     RDKit          3D

133137  0  0  0  0  0  0  0  0999 V2000
  -11.9102   -0.5887   -2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5921   -1.3071   -1.9177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8303   -1.4174   -3.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3534   -1.5805   -3.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9582   -0.3749   -2.1043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5024   -0.1760   -2.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812    0.9496   -1.3785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5597    0.9120   -1.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    0.9323   -0.7230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5935    1.8142   -1.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113   -0.3618   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -0.6248    0.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7790    0.2354    0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -0.0176    1.1258 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5272   -1.3890    0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428    0.7378    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    0.7152    1.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9131    1.1494    2.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -0.5758    0.9608 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7737   -0.7509   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -0.5989    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.2833    2.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934   -1.5493    1.7459 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5781   -2.9162    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694   -1.6694    3.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -0.9905    1.0494 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6434    0.2307    1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4652    1.3121    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    0.4989   -0.5340 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8089    1.1397   -1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    0.4212   -1.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5920    1.8422   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7560    1.6982   -2.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6723    0.6564   -1.5085 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8554   -0.5027   -2.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9014    1.3166   -1.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1990    0.1896   -0.1667 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1163   -0.9812    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8886   -0.2234   -0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0378   -0.7411   -0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521    0.3595    2.3894 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4189    0.6842    3.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -0.7653    2.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774   -1.0732    1.5963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5431   -2.5900    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    1.6464    0.4734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1005    3.1462    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3476    1.3096    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3492    0.9042    0.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5048    1.9181    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5092   -0.7667   -0.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8608   -0.5787   -0.8457 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3930   -1.0623    0.5004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7200   -0.3875    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8411   -0.9172    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6155   -1.9111    0.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4227    0.3326    0.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8618    0.4900   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1183   -0.7398   -3.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7237   -1.0934   -1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8554   -2.3221   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2871   -2.2473   -3.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9756   -0.4366   -3.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8274   -1.4603   -3.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0880   -2.5097   -2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4795    0.4830   -2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0198   -1.1625   -1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2309   -0.0929   -3.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224    1.8893   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060    2.0975   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -1.1861   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -0.5714   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -1.6007   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -1.5710    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    0.4061   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990    1.8254    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489    1.4830    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    2.0976    2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -1.3807    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    0.2360   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   -1.1075   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -1.4885   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -3.1031    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   -3.6654    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597   -3.1436    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357   -2.5711    3.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9130   -1.7982    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    0.1575    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1882    0.4426    2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    1.7847    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2223    2.0810    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2360    2.0232   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    0.4227   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4578    1.4897   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0961   -0.0586   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603    2.5598   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0418    2.2018   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3680    1.3802   -3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193    2.6939   -2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5773   -0.1576   -3.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9522   -0.7290   -2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3242   -1.4113   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7917    1.8717   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4194    0.9607    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1630   -0.7888   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2231   -1.0306    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7438   -1.9209   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453    1.2512    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    1.7315    3.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    0.5881    4.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0019935 (Terrosamycin A)

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     -11.910  -0.589  -2.256  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.592  -1.307  -1.918  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.830  -1.417  -3.197  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.353  -1.581  -3.034  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.958  -0.375  -2.104  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.502  -0.176  -2.181  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.881   0.950  -1.379  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.560   0.912  -1.665  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.594   0.932  -0.723  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.594   1.814  -1.312  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.911  -0.362  -0.694  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.811  -0.625   0.268  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.779   0.235   0.175  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.293  -0.018   1.126  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.527  -1.389   0.995  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.443   0.738   0.597  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.776   0.715   1.220  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.913   1.149   2.504  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.570  -0.576   0.961  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.774  -0.751  -0.507  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.776  -0.599   1.803  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.866   0.283   2.681  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.893  -1.549   1.746  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.578  -2.916   1.274  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.369  -1.669   3.099  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.136  -0.991   1.049  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.643   0.231   1.768  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.465   1.312   0.722  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.615   0.499  -0.534  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.809   1.140  -1.645  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.038   0.421  -1.005  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.592   1.842  -1.167  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.756   1.698  -2.127  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.672   0.656  -1.508  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.855  -0.503  -2.447  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.901   1.317  -1.290  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.199   0.190  -0.167  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.116  -0.981   0.219  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.889  -0.223  -0.113  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.038  -0.741  -0.271  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.352   0.360   2.389  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.419   0.684   3.605  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.349  -0.765   2.728  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.277  -1.073   1.596  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.543  -2.590   1.659  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.016   1.646   0.473  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.101   3.146   0.080  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.348   1.310   1.029  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.349   0.904   0.007  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.505   1.918   0.162  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.509  -0.767  -0.910  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.861  -0.579  -0.846  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.393  -1.062   0.500  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.720  -0.388   1.669  0.00  0.00           C+0
HETATM   55  C   UNK     0     -11.841  -0.917   0.643  0.00  0.00           C+0
HETATM   56  O   UNK     0     -12.616  -1.911   0.832  0.00  0.00           O+0
HETATM   57  O   UNK     0     -12.423   0.333   0.577  0.00  0.00           O+0
HETATM   58  H   UNK     0     -11.862   0.490  -2.061  0.00  0.00           H+0
HETATM   59  H   UNK     0     -12.118  -0.740  -3.345  0.00  0.00           H+0
HETATM   60  H   UNK     0     -12.724  -1.093  -1.728  0.00  0.00           H+0
HETATM   61  H   UNK     0     -10.855  -2.322  -1.505  0.00  0.00           H+0
HETATM   62  H   UNK     0     -10.287  -2.247  -3.794  0.00  0.00           H+0
HETATM   63  H   UNK     0      -9.976  -0.437  -3.729  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.827  -1.460  -3.981  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.088  -2.510  -2.490  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.479   0.483  -2.598  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.020  -1.163  -1.881  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.231  -0.093  -3.264  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.322   1.889  -1.867  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.006   2.098  -0.549  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.671  -1.186  -0.524  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.565  -0.571  -1.754  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.337  -1.601  -0.168  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.671  -1.571   0.038  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.579   0.406  -0.491  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.099   1.825   0.423  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.449   1.483   0.632  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.103   2.098   2.616  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.843  -1.381   1.264  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.951   0.236  -0.969  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.785  -1.107  -0.944  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.562  -1.488  -0.764  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.479  -3.103   1.361  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.058  -3.665   1.936  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.960  -3.144   0.254  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.236  -2.571   3.430  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.913  -1.798   1.206  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.751   0.158   1.942  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.188   0.443   2.728  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.473   1.785   0.754  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.222   2.081   0.865  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.236   2.023  -1.296  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.047   0.423  -2.067  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.458   1.490  -2.492  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.096  -0.059  -1.993  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.860   2.560  -1.528  0.00  0.00           H+0
HETATM   97  H   UNK     0      10.042   2.202  -0.194  0.00  0.00           H+0
HETATM   98  H   UNK     0      10.368   1.380  -3.120  0.00  0.00           H+0
HETATM   99  H   UNK     0      11.219   2.694  -2.208  0.00  0.00           H+0
HETATM  100  H   UNK     0      11.577  -0.158  -3.478  0.00  0.00           H+0
HETATM  101  H   UNK     0      12.952  -0.729  -2.520  0.00  0.00           H+0
HETATM  102  H   UNK     0      11.324  -1.411  -2.163  0.00  0.00           H+0
HETATM  103  H   UNK     0      12.792   1.872  -0.466  0.00  0.00           H+0
HETATM  104  H   UNK     0      11.419   0.961   0.632  0.00  0.00           H+0
HETATM  105  H   UNK     0      13.163  -0.789  -0.151  0.00  0.00           H+0
HETATM  106  H   UNK     0      12.223  -1.031   1.332  0.00  0.00           H+0
HETATM  107  H   UNK     0      11.744  -1.921  -0.213  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.045   1.251   2.220  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.694   1.732   3.694  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.372   0.588   4.464  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.154  -0.071   3.943  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.715  -1.632   3.008  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.847  -0.432   3.662  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.253  -0.626   1.842  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.327  -2.994   2.662  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.892  -3.060   0.873  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.572  -2.842   1.412  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.292   1.673   1.321  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.134   3.640   0.157  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.814   3.678   0.721  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.455   3.255  -0.969  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.698   2.211   1.631  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.316   0.518   1.842  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.825  -0.084   0.295  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.989   1.843   1.144  0.00  0.00           H+0
HETATM  126  H   UNK     0      -8.162   1.924  -0.711  0.00  0.00           H+0
HETATM  127  H   UNK     0      -7.053   2.961   0.170  0.00  0.00           H+0
HETATM  128  H   UNK     0     -10.091   0.519  -0.868  0.00  0.00           H+0
HETATM  129  H   UNK     0     -10.151  -2.151   0.582  0.00  0.00           H+0
HETATM  130  H   UNK     0      -9.991   0.690   1.746  0.00  0.00           H+0
HETATM  131  H   UNK     0      -8.641  -0.576   1.743  0.00  0.00           H+0
HETATM  132  H   UNK     0     -10.164  -0.869   2.588  0.00  0.00           H+0
HETATM  133  H   UNK     0     -11.966   1.180   0.855  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   52   61                                             
CONECT    3    2    4   62   63                                             
CONECT    4    3    5   64   65                                             
CONECT    5    4    6   51   66                                             
CONECT    6    5    7   67   68                                             
CONECT    7    6    8   49   69                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11   46                                             
CONECT   10    9   70                                                       
CONECT   11    9   12   71   72                                             
CONECT   12   11   13   44   73                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16   41                                             
CONECT   15   14   74                                                       
CONECT   16   14   17   75   76                                             
CONECT   17   16   18   19   77                                             
CONECT   18   17   78                                                       
CONECT   19   17   20   21   79                                             
CONECT   20   19   80   81   82                                             
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23   83   84   85                                             
CONECT   25   23   86                                                       
CONECT   26   23   27   40   87                                             
CONECT   27   26   28   88   89                                             
CONECT   28   27   29   90   91                                             
CONECT   29   28   30   31   40                                             
CONECT   30   29   92   93   94                                             
CONECT   31   29   32   39   95                                             
CONECT   32   31   33   96   97                                             
CONECT   33   32   34   98   99                                             
CONECT   34   33   35   36   37                                             
CONECT   35   34  100  101  102                                             
CONECT   36   34  103                                                       
CONECT   37   34   38   39  104                                             
CONECT   38   37  105  106  107                                             
CONECT   39   37   31                                                       
CONECT   40   29   26                                                       
CONECT   41   14   42   43  108                                             
CONECT   42   41  109  110  111                                             
CONECT   43   41   44  112  113                                             
CONECT   44   43   45   12  114                                             
CONECT   45   44  115  116  117                                             
CONECT   46    9   47   48  118                                             
CONECT   47   46  119  120  121                                             
CONECT   48   46   49  122  123                                             
CONECT   49   48   50    7  124                                             
CONECT   50   49  125  126  127                                             
CONECT   51    5   52                                                       
CONECT   52   51   53    2  128                                             
CONECT   53   52   54   55  129                                             
CONECT   54   53  130  131  132                                             
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55  133                                                       
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    6                                                            
CONECT   69    7                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   15                                                            
CONECT   75   16                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   18                                                            
CONECT   79   19                                                            
CONECT   80   20                                                            
CONECT   81   20                                                            
CONECT   82   20                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   30                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   33                                                            
CONECT  100   35                                                            
CONECT  101   35                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   38                                                            
CONECT  107   38                                                            
CONECT  108   41                                                            
CONECT  109   42                                                            
CONECT  110   42                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   43                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   45                                                            
CONECT  117   45                                                            
CONECT  118   46                                                            
CONECT  119   47                                                            
CONECT  120   47                                                            
CONECT  121   47                                                            
CONECT  122   48                                                            
CONECT  123   48                                                            
CONECT  124   49                                                            
CONECT  125   50                                                            
CONECT  126   50                                                            
CONECT  127   50                                                            
CONECT  128   52                                                            
CONECT  129   53                                                            
CONECT  130   54                                                            
CONECT  131   54                                                            
CONECT  132   54                                                            
CONECT  133   57                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  274    0
END
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3D PDB for NP0019935 (Terrosamycin A)

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SMILES for NP0019935 (Terrosamycin A)
[H]OC(=O)[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@@]([H])(C([H])([H])[C@]2([H])O[C@](O[H])(C([H])([H])[C@@]3([H])O[C@@](O[H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(C(=O)[C@@](O[H])(C([H])([H])[H])[C@@]4([H])O[C@@](C([H])([H])[H])(C([H])([H])C4([H])[H])[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H]
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INCHI for NP0019935 (Terrosamycin A)
InChI=1S/C44H76O13/c1-23-12-13-31(54-37(23)29(7)39(47)48)20-33-24(2)18-27(5)44(52,55-33)22-34-25(3)19-26(4)43(51,56-34)21-32(45)28(6)38(46)42(11,50)36-15-17-41(10,57-36)35-14-16-40(9,49)30(8)53-35/h23-37,45,49-52H,12-22H2,1-11H3,(H,47,48)/t23-,24+,25-,26+,27-,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,40+,41-,42+,43-,44+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R)-2-[(2S,3S,6R)-6-{[(2S,3R,5S,6R)-6-{[(2R,3S,5R,6S)-6-[(2R,3R,5R)-2,5-dihydroxy-5-[(2S,5S)-5-[(2R,5R,6S)-5-hydroxy-5,6-dimethyloxan-2-yl]-5-methyloxolan-2-yl]-3-methyl-4-oxohexyl]-6-hydroxy-3,5-dimethyloxan-2-yl]methyl}-6-hydroxy-3,5-dimethyloxan-2-yl]methyl}-3-methyloxan-2-yl]propanoateGenerator
Chemical FormulaC44H76O13
Average Mass813.0790 Da
Monoisotopic Mass812.52859 Da
IUPAC Name(2R)-2-[(2S,3S,6R)-6-{[(2S,3R,5S,6R)-6-{[(2R,3S,5R,6S)-6-[(2R,3R,5R)-2,5-dihydroxy-5-[(2S,5S)-5-[(2R,5R,6S)-5-hydroxy-5,6-dimethyloxan-2-yl]-5-methyloxolan-2-yl]-3-methyl-4-oxohexyl]-6-hydroxy-3,5-dimethyloxan-2-yl]methyl}-6-hydroxy-3,5-dimethyloxan-2-yl]methyl}-3-methyloxan-2-yl]propanoic acid
Traditional Name(2R)-2-[(2S,3S,6R)-6-{[(2S,3R,5S,6R)-6-{[(2R,3S,5R,6S)-6-[(2R,3R,5R)-2,5-dihydroxy-5-[(2S,5S)-5-[(2R,5R,6S)-5-hydroxy-5,6-dimethyloxan-2-yl]-5-methyloxolan-2-yl]-3-methyl-4-oxohexyl]-6-hydroxy-3,5-dimethyloxan-2-yl]methyl}-6-hydroxy-3,5-dimethyloxan-2-yl]methyl}-3-methyloxan-2-yl]propanoic acid
CAS Registry NumberNot Available
SMILES
C[C@H]([C@H](O)C[C@]1(O)O[C@H](C[C@@]2(O)O[C@@H](C[C@H]3CC[C@H](C)[C@H](O3)[C@@H](C)C(O)=O)[C@H](C)C[C@@H]2C)[C@@H](C)C[C@H]1C)C(=O)[C@](C)(O)[C@@H]1CC[C@](C)(O1)[C@H]1CC[C@@](C)(O)[C@H](C)O1
InChI Identifier
InChI=1S/C44H76O13/c1-23-12-13-31(54-37(23)29(7)39(47)48)20-33-24(2)18-27(5)44(52,55-33)22-34-25(3)19-26(4)43(51,56-34)21-32(45)28(6)38(46)42(11,50)36-15-17-41(10,57-36)35-14-16-40(9,49)30(8)53-35/h23-37,45,49-52H,12-22H2,1-11H3,(H,47,48)/t23-,24+,25-,26+,27-,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,40+,41-,42+,43-,44+/m0/s1
InChI KeyAOWORCAWCUMUFI-YKGJABRQSA-N
Experimental Spectra
Not Available
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
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
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
logP3.03ALOGPS
logP6.04ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)4.28ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area201.67 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity210.95 m³·mol⁻¹ChemAxon
Polarizability91.51 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA026544  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID76117738  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146682974  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References