Np mrd loader

Showing NP-Card for Kujimycin B (NP0021599)

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Record Information
Version2.0
Created at2021-01-06 06:53:07 UTC
Updated at2021-07-15 17:36:46 UTC
NP-MRD IDNP0021599
Secondary Accession NumbersNone
Natural Product Identification
Common NameKujimycin B
Provided ByNPAtlasNPAtlas Logo
Description Kujimycin B is found in Streptomyces. Based on a literature review very few articles have been published on (2S,3R,4R,6R)-6-{[(3R,4R,5R,6S,7S,9S,11R,12S,13R,14R)-12-(acetyloxy)-9-hydroxy-6-{[(2S,3S,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021599 (Kujimycin B)


  Mrv1652307042108003D          

130132  0  0  0  0            999 V2000
    0.4218   -4.5765    4.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -4.5681    3.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -4.5622    2.7405 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0281   -5.8441    1.9571 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3429   -5.7165    0.6234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4956   -6.8996    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -4.5772    0.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -3.4701    0.5944 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7758   -2.3216    0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -1.8228   -1.0535 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1889   -1.9581   -2.1320 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6723   -2.8020   -3.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0021599 (Kujimycin B)

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
    0.4218   -4.5765    4.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -4.5681    3.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -4.5622    2.7405 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0281   -5.8441    1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429   -5.7165    0.6234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4956   -6.8996    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -4.5772    0.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -3.4701    0.5944 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7758   -2.3216    0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -1.8228   -1.0535 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1889   -1.9581   -2.1320 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6723   -2.8020   -3.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -2.7263   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -2.5067   -2.4816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5210   -3.6861   -3.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811   -1.3819   -3.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -2.4367   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -3.3587   -0.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -1.4056   -1.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2945   -1.5752   -2.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037    0.0095   -1.5533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7187    0.8017   -2.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    1.6414   -3.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850    2.4769   -4.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    1.7314   -3.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506    0.5467   -0.1251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5030    2.0415   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    0.2139    0.8078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6305   -0.8187    1.7942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4108   -1.2342    2.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958   -0.3468    2.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9152    0.1685    2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247    0.6078    3.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0901   -0.0315    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    0.6122   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    1.4139   -1.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    0.4272    0.7382 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5646    0.4380    0.1236 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9065    1.7197   -0.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1606    2.5911   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    3.6831    0.3051 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0558    3.3483    1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2414    3.7763   -0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3902    4.0423   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339    4.9459    0.1424 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5889    5.9342    1.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    7.1596    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5269    8.1451    1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989    7.4171   -0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807    4.6357    0.3824 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1484    5.7288    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    3.4491    1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244   -0.5221   -0.9447 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0966    0.0832   -2.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -3.3430    1.8985 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7115   -2.2277    2.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601   -4.5805    4.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -5.4436    5.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -3.6707    4.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -4.5684    3.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744   -6.7111    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -5.9692    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1511   -3.7576   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2649    0.2692    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    1.6256    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    2.9303   -1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    1.7419   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    3.7188    2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    3.9007    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    2.2688    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214    3.2700   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2179    5.2987   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850    7.6576    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4798    8.5986    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6864    6.6631    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7842   -2.2366    2.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0021599 (Kujimycin B)


  Mrv1652307042108003D          

130132  0  0  0  0            999 V2000
    0.4218   -4.5765    4.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -4.5681    3.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -4.5622    2.7405 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0281   -5.8441    1.9571 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3429   -5.7165    0.6234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4956   -6.8996    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -4.5772    0.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -3.4701    0.5944 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7758   -2.3216    0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -1.8228   -1.0535 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1889   -1.9581   -2.1320 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6723   -2.8020   -3.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -2.7263   -1.6264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2340   -2.5067   -2.4816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5210   -3.6861   -3.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811   -1.3819   -3.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -2.4367   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -3.3587   -0.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -1.4056   -1.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2945   -1.5752   -2.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037    0.0095   -1.5533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7187    0.8017   -2.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    1.6414   -3.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850    2.4769   -4.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    1.7314   -3.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506    0.5467   -0.1251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5030    2.0415   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    0.2139    0.8078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6305   -0.8187    1.7942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4108   -1.2342    2.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958   -0.3468    2.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9152    0.1685    2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247    0.6078    3.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0901   -0.0315    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    0.6122   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    1.4139   -1.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    0.4272    0.7382 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1127    1.6585    1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    0.4380    0.1236 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9065    1.7197   -0.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    2.3130    0.4306 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1606    2.5911   -0.3796 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9550    3.6831    0.3051 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0558    3.3483    1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2414    3.7763   -0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3902    4.0423   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339    4.9459    0.1424 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5889    5.9342    1.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    7.1596    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5269    8.1451    1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989    7.4171   -0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807    4.6357    0.3824 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1484    5.7288    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    3.4491    1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244   -0.5221   -0.9447 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0966    0.0832   -2.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -3.3430    1.8985 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7115   -2.2277    2.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601   -4.5805    4.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -5.4436    5.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -3.6707    4.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -4.5684    3.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744   -6.7111    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -5.9692    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -5.5702   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -7.0803   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -7.8495    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -6.7616    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -3.7576   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -2.5907   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934   -0.9931   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -3.8638   -2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -2.6560   -3.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -2.5939   -4.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -2.5576   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -3.8213   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -3.3581   -4.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -4.1914   -3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194   -4.4751   -2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -1.5343   -4.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065   -1.5891   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2861   -1.1047   -2.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4606   -2.6502   -3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679   -1.1408   -3.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    0.1575   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    1.9947   -5.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5190   -4.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375    2.5275   -4.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148    0.1232    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902    2.4768   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5057    2.3135   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    2.5376    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    1.1600    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198   -1.7602    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -0.3493    3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -1.9240    3.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -1.8433    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -1.1911    3.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5428    0.3277    3.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625   -0.4962    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9096    1.1815    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987    1.4587    3.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   -0.4154    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    1.6949    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793    2.5623    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220    1.5276    2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    0.2692    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    1.6256    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    2.9303   -1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    1.7419   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    3.7188    2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    3.9007    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    2.2688    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214    3.2700   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027    4.0689   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.0751   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2179    5.2987   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850    7.6576    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4798    8.5986    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    8.9270    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    4.7606   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    6.6631    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525    5.7948    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    5.3940    2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -0.7834   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538   -0.5968   -2.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995    0.3673   -2.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    1.0251   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834   -3.2804    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -2.2366    2.9264 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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
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 55 10  1  0  0  0  0
 54 41  1  0  0  0  0
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 56128  1  0  0  0  0
 57129  1  6  0  0  0
 58130  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021599

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O16/c1-19-17-41(12,49)37(47)24(6)35(54-28(10)44)23(5)34(21(3)26(8)43)57-39(48)25(7)36(22(4)33(19)58-40-32(46)30(50-14)16-20(2)52-40)56-31-18-42(13,51-15)38(27(9)53-31)55-29(11)45/h19-27,30-36,38,40,43,46,49H,16-18H2,1-15H3/t19-,20+,21-,22+,23+,24+,25+,26-,27-,30-,31-,32-,33-,34+,35-,36+,38+,40-,41-,42+/m0/s1

> <INCHI_KEY>
JQMACDQCTNFQMM-OYZWSTRBSA-N

> <FORMULA>
C42H72O16

> <MOLECULAR_WEIGHT>
833.022

> <EXACT_MASS>
832.482036238

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
88.91256463480593

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,6R)-6-{[(3R,4R,5R,6S,7S,9S,11R,12S,13R,14R)-12-(acetyloxy)-9-hydroxy-6-{[(2S,3S,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.8665006226666696

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.308409375209205

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.384112268323463

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7134294009731788

> <JCHEM_POLAR_SURFACE_AREA>
212.03999999999996

> <JCHEM_REFRACTIVITY>
206.86880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,6R)-6-{[(3R,4R,5R,6S,7S,9S,11R,12S,13R,14R)-12-(acetyloxy)-9-hydroxy-6-{[(2S,3S,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021599 (Kujimycin B)

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
    0.4218   -4.5765    4.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -4.5681    3.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -4.5622    2.7405 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0281   -5.8441    1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429   -5.7165    0.6234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4956   -6.8996    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -4.5772    0.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -3.4701    0.5944 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7758   -2.3216    0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -1.8228   -1.0535 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1889   -1.9581   -2.1320 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6723   -2.8020   -3.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0021599 (Kujimycin B)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       0.422  -4.577   4.567  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.512  -4.568   3.176  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.848  -4.562   2.740  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.028  -5.844   1.957  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.343  -5.716   0.623  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.496  -6.900   0.293  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.539  -4.577   0.661  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.386  -3.470   0.594  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.776  -2.322   0.170  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.223  -1.823  -1.054  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.189  -1.958  -2.132  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.672  -2.802  -3.320  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.040  -2.726  -1.626  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.234  -2.507  -2.482  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.521  -3.686  -3.425  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.181  -1.382  -3.280  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.443  -2.437  -1.605  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.498  -3.359  -0.774  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.471  -1.406  -1.691  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.295  -1.575  -2.973  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.004   0.010  -1.553  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.719   0.802  -2.483  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.144   1.641  -3.399  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.885   2.477  -4.378  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.886   1.731  -3.435  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.351   0.547  -0.125  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.503   2.042  -0.316  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.213   0.214   0.808  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.631  -0.819   1.794  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.411  -1.234   2.671  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.596  -0.347   2.858  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.915   0.169   2.476  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.925   0.608   3.686  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.090  -0.032   0.047  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.933   0.612  -0.191  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.654   1.414  -1.154  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.235   0.427   0.738  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.113   1.659   1.656  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.565   0.438   0.124  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.907   1.720  -0.299  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.930   2.313   0.431  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.161   2.591  -0.380  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.955   3.683   0.305  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.056   3.348   1.794  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.241   3.776  -0.157  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.390   4.042  -1.494  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.134   4.946   0.142  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.589   5.934   1.012  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.066   7.160   0.600  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.527   8.145   1.609  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.099   7.417  -0.628  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.681   4.636   0.382  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.148   5.729   1.320  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.464   3.449   1.021  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.924  -0.522  -0.945  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.097   0.083  -2.323  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.100  -3.343   1.899  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.712  -2.228   2.642  0.00  0.00           O+0
HETATM   59  H   UNK     0      -0.660  -4.580   4.813  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.920  -5.444   5.027  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.919  -3.671   4.974  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.498  -4.568   3.615  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.674  -6.711   2.517  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.116  -5.969   1.782  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.092  -5.570  -0.182  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.555  -7.080  -0.813  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.903  -7.849   0.737  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.575  -6.762   0.513  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.151  -3.758  -0.187  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.011  -2.591  -1.351  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.193  -0.993  -2.456  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.616  -3.864  -2.966  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.749  -2.656  -3.534  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.118  -2.594  -4.224  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.245  -2.558  -0.572  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.767  -3.821  -1.695  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.182  -3.358  -4.257  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.611  -4.191  -3.762  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.119  -4.475  -2.880  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.404  -1.534  -4.220  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.207  -1.589  -0.867  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.286  -1.105  -2.874  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.461  -2.650  -3.181  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.768  -1.141  -3.844  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.943   0.158  -1.666  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.923   1.995  -5.381  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.521   3.519  -4.415  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.938   2.527  -4.024  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.315   0.123   0.124  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.690   2.477  -0.918  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.506   2.313  -0.689  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.427   2.538   0.695  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.105   1.160   1.441  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.020  -1.760   1.384  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.988  -0.349   3.119  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.851  -1.924   3.425  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.748  -1.843   2.035  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.782  -1.191   3.601  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.543   0.328   3.444  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.563  -0.496   1.885  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.910   1.182   2.043  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.399   1.459   3.597  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.051  -0.415   1.439  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.923   1.695   2.395  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.079   2.562   1.080  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.822   1.528   2.286  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.265   0.269   1.012  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.283   1.626   1.258  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.881   2.930  -1.415  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.827   1.742  -0.518  0.00  0.00           H+0
HETATM  111  H   UNK     0       6.046   3.719   2.191  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.300   3.901   2.366  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.076   2.269   1.954  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.921   3.270  -2.138  0.00  0.00           H+0
HETATM  115  H   UNK     0       7.503   4.069  -1.704  0.00  0.00           H+0
HETATM  116  H   UNK     0       6.058   5.075  -1.699  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.218   5.299  -0.914  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.785   7.658   2.569  0.00  0.00           H+0
HETATM  119  H   UNK     0       6.480   8.599   1.222  0.00  0.00           H+0
HETATM  120  H   UNK     0       4.763   8.927   1.692  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.085   4.761  -0.549  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.686   6.663   1.082  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.052   5.795   1.195  0.00  0.00           H+0
HETATM  124  H   UNK     0       2.371   5.394   2.358  0.00  0.00           H+0
HETATM  125  H   UNK     0       3.023  -0.783  -0.724  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.754  -0.597  -2.936  0.00  0.00           H+0
HETATM  127  H   UNK     0       1.200   0.367  -2.845  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.724   1.025  -2.288  0.00  0.00           H+0
HETATM  129  H   UNK     0       3.183  -3.280   1.718  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.784  -2.237   2.926  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   57   62                                             
CONECT    4    3    5   63   64                                             
CONECT    5    4    6    7   65                                             
CONECT    6    5   66   67   68                                             
CONECT    7    5    8                                                       
CONECT    8    7    9   57   69                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   55   70                                             
CONECT   11   10   12   13   71                                             
CONECT   12   11   72   73   74                                             
CONECT   13   11   14   75   76                                             
CONECT   14   13   15   16   17                                             
CONECT   15   14   77   78   79                                             
CONECT   16   14   80                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   81                                             
CONECT   20   19   82   83   84                                             
CONECT   21   19   22   26   85                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   86   87   88                                             
CONECT   25   23                                                            
CONECT   26   21   27   28   89                                             
CONECT   27   26   90   91   92                                             
CONECT   28   26   29   34   93                                             
CONECT   29   28   30   31   94                                             
CONECT   30   29   95   96   97                                             
CONECT   31   29   32   33   98                                             
CONECT   32   31   99  100  101                                             
CONECT   33   31  102                                                       
CONECT   34   28   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39  103                                             
CONECT   38   37  104  105  106                                             
CONECT   39   37   40   55  107                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   54  108                                             
CONECT   42   41   43  109  110                                             
CONECT   43   42   44   45   47                                             
CONECT   44   43  111  112  113                                             
CONECT   45   43   46                                                       
CONECT   46   45  114  115  116                                             
CONECT   47   43   48   52  117                                             
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49  118  119  120                                             
CONECT   51   49                                                            
CONECT   52   47   53   54  121                                             
CONECT   53   52  122  123  124                                             
CONECT   54   52   41                                                       
CONECT   55   39   56   10  125                                             
CONECT   56   55  126  127  128                                             
CONECT   57    8   58    3  129                                             
CONECT   58   57  130                                                       
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    6                                                            
CONECT   68    6                                                            
CONECT   69    8                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   12                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   15                                                            
CONECT   78   15                                                            
CONECT   79   15                                                            
CONECT   80   16                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   24                                                            
CONECT   87   24                                                            
CONECT   88   24                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   27                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   30                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   32                                                            
CONECT  100   32                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   38                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   41                                                            
CONECT  109   42                                                            
CONECT  110   42                                                            
CONECT  111   44                                                            
CONECT  112   44                                                            
CONECT  113   44                                                            
CONECT  114   46                                                            
CONECT  115   46                                                            
CONECT  116   46                                                            
CONECT  117   47                                                            
CONECT  118   50                                                            
CONECT  119   50                                                            
CONECT  120   50                                                            
CONECT  121   52                                                            
CONECT  122   53                                                            
CONECT  123   53                                                            
CONECT  124   53                                                            
CONECT  125   55                                                            
CONECT  126   56                                                            
CONECT  127   56                                                            
CONECT  128   56                                                            
CONECT  129   57                                                            
CONECT  130   58                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  264    0
END
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3D PDB for NP0021599 (Kujimycin B)

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SMILES for NP0021599 (Kujimycin B)
[H]O[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@](OC([H])([H])[H])(C([H])([H])[H])C2([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@](O[H])(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0021599 (Kujimycin B)
InChI=1S/C42H72O16/c1-19-17-41(12,49)37(47)24(6)35(54-28(10)44)23(5)34(21(3)26(8)43)57-39(48)25(7)36(22(4)33(19)58-40-32(46)30(50-14)16-20(2)52-40)56-31-18-42(13,51-15)38(27(9)53-31)55-29(11)45/h19-27,30-36,38,40,43,46,49H,16-18H2,1-15H3/t19-,20+,21-,22+,23+,24+,25+,26-,27-,30-,31-,32-,33-,34+,35-,36+,38+,40-,41-,42+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S,3R,4R,6R)-6-{[(3R,4R,5R,6S,7S,9S,11R,12S,13R,14R)-12-(acetyloxy)-9-hydroxy-6-{[(2S,3S,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetic acidGenerator
LankamycinMeSH
Chemical FormulaC42H72O16
Average Mass833.0220 Da
Monoisotopic Mass832.48204 Da
IUPAC Name(2S,3R,4R,6R)-6-{[(3R,4R,5R,6S,7S,9S,11R,12S,13R,14R)-12-(acetyloxy)-9-hydroxy-6-{[(2S,3S,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate
Traditional Name(2S,3R,4R,6R)-6-{[(3R,4R,5R,6S,7S,9S,11R,12S,13R,14R)-12-(acetyloxy)-9-hydroxy-6-{[(2S,3S,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate
CAS Registry NumberNot Available
SMILES
CO[C@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](OC(=O)[C@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O3)[C@@H]2C)[C@@H](C)[C@H](C)O)[C@H]1O
InChI Identifier
InChI=1S/C42H72O16/c1-19-17-41(12,49)37(47)24(6)35(54-28(10)44)23(5)34(21(3)26(8)43)57-39(48)25(7)36(22(4)33(19)58-40-32(46)30(50-14)16-20(2)52-40)56-31-18-42(13,51-15)38(27(9)53-31)55-29(11)45/h19-27,30-36,38,40,43,46,49H,16-18H2,1-15H3/t19-,20+,21-,22+,23+,24+,25+,26-,27-,30-,31-,32-,33-,34+,35-,36+,38+,40-,41-,42+/m0/s1
InChI KeyJQMACDQCTNFQMM-OYZWSTRBSA-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
Species Where Detected
Species NameSourceReference
Streptomyces sp. TPR-885KNApSAcK 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
logP3.09ALOGPS
logP3.87ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.38ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area212.04 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity206.87 m³·mol⁻¹ChemAxon
Polarizability88.91 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA021221  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78443184  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139589214  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References