Np mrd loader

Showing NP-Card for Oligomycin E (NP0021180)

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Record Information
Version2.0
Created at2021-01-06 06:28:06 UTC
Updated at2021-07-15 17:35:40 UTC
NP-MRD IDNP0021180
Secondary Accession NumbersNone
Natural Product Identification
Common NameOligomycin E
Provided ByNPAtlasNPAtlas Logo
Description Oligomycin E is found in Streptomyces and Streptomyces sp. MCI-2225. Oligomycin E was first documented in 1987 (PMID: 3624067). Based on a literature review very few articles have been published on (1S,4Z,5'S,6R,6'S,7S,8R,10S,11S,12S,14S,15S,16R,18Z,20Z,22R,25R,27S,28S,29R)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]Nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021180 (Oligomycin E)


  Mrv1652307042107583D          

130132  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0021180 (Oligomycin E)

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
    1.5868    6.0747    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    5.3453    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    3.8912    0.5968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0267    3.6117    1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    4.4063    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920    5.0929    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    4.4726   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    3.0458   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979    3.0572   -0.4103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3433    4.4741   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5774    2.3349   -1.4623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2256    3.2122   -2.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070    1.3831   -0.9204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3495    0.8051   -2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5702    2.0686   -0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749    0.3058   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    0.1640   -0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094   -0.5814    0.8010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0757   -0.9624    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633   -1.7338    1.2085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0822   -1.9781    2.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1151   -3.0146    0.4795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0062   -4.1473    1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157   -3.1715   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314   -2.4232   -1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066   -4.1289   -0.9535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7415   -5.5114   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -4.1602    0.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1507   -5.4152    0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -3.8935   -0.3208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5343   -4.5065   -1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -4.5187    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -3.9096    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -2.4897    1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491   -2.1882    3.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -1.4768    1.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -1.1853    0.2698 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2493    0.1361   -0.4285 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1540   -0.2295   -1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    0.7998   -1.0776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6182    2.2477   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.0087   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    0.1197   -1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420   -0.5295    0.0690 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9746    0.2057    0.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    0.2053   -0.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7909    1.4882   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9445    1.6767   -1.0254 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1209    0.7907   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5097    1.6599   -2.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810   -0.9971    0.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3194   -0.9101    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296   -2.2095    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -1.8387   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -2.5643   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -0.8856    1.0341 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3605   -2.0729    1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    0.1258    1.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    5.4714    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    7.0395    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    6.3340    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    5.3805   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    5.8198   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271    3.6224    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458    2.6703    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    4.5539    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    6.1621    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    4.9365   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972    2.5687   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    2.5108    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    2.6143    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650    4.3529   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    5.1062   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666    4.8653    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    1.7234   -2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046    3.1031   -3.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751   -0.1182   -2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4370    0.6835   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057    1.5303   -2.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2934    2.1962    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075    0.0369    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5202   -1.6935    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7507   -0.0616    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1010   -1.3662   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971   -1.4102    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9981   -2.2298    2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929   -2.9778    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9888   -4.2009    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -5.1361    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697   -3.9597    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -3.8120   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -5.8779   -2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409   -6.2705   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633   -5.4260   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -3.3518    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   -5.3339    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -2.8173   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -3.7965   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -5.4331   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -4.8257   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103   -5.4521    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -4.5148    2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727   -1.9861   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    0.7773    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -0.1974   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    0.4681   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -1.2365   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    0.9194   -2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    2.3202    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    2.6766   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    2.3464   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563    3.7066   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    0.0435   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    2.3445   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1832    1.7002    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3504    2.7464   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0876    1.3892   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1945   -0.0159   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3505    0.3638    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3588    1.6919   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610   -1.2096   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    0.0656    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347   -1.7125    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979   -1.0534    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3717   -2.8728   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502   -2.7781    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   -2.9294    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903   -1.6894    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -2.2713    2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    0.5993    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0021180 (Oligomycin E)


  Mrv1652307042107583D          

130132  0  0  0  0            999 V2000
    1.5868    6.0747    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    5.3453    0.3044 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1417    3.8912    0.5968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0267    3.6117    1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    4.4063    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920    5.0929    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    4.4726   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    3.0458   -0.7480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7979    3.0572   -0.4103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3433    4.4741   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5774    2.3349   -1.4623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2256    3.2122   -2.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070    1.3831   -0.9204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3495    0.8051   -2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5702    2.0686   -0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749    0.3058   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    0.1640   -0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094   -0.5814    0.8010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0757   -0.9624    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633   -1.7338    1.2085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0822   -1.9781    2.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1151   -3.0146    0.4795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0062   -4.1473    1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157   -3.1715   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314   -2.4232   -1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066   -4.1289   -0.9535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7415   -5.5114   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -4.1602    0.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1507   -5.4152    0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -3.8935   -0.3208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5343   -4.5065   -1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -4.5187    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -3.9096    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -2.4897    1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491   -2.1882    3.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -1.4768    1.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -1.1853    0.2698 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2493    0.1361   -0.4285 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1540   -0.2295   -1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    0.7998   -1.0776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6182    2.2477   -0.6169 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2978    3.0087   -0.6054 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5871    0.1197   -1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420   -0.5295    0.0690 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9746    0.2057    0.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    0.2053   -0.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7909    1.4882   -0.1178 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9445    1.6767   -1.0254 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1209    0.7907   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5097    1.6599   -2.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810   -0.9971    0.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3194   -0.9101    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296   -2.2095    0.0982 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5859   -1.8387   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -2.5643   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -0.8856    1.0341 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3605   -2.0729    1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    0.1258    1.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    5.4714    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    7.0395    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    6.3340    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    5.3805   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    5.8198   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271    3.6224    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458    2.6703    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    4.5539    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    6.1621    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    4.9365   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972    2.5687   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    2.5108    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    2.6143    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650    4.3529   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    5.1062   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666    4.8653    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    1.7234   -2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046    3.1031   -3.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751   -0.1182   -2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4370    0.6835   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057    1.5303   -2.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2934    2.1962    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075    0.0369    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5202   -1.6935    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7507   -0.0616    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1010   -1.3662   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971   -1.4102    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9981   -2.2298    2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929   -2.9778    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9888   -4.2009    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -5.1361    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697   -3.9597    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -3.8120   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -5.8779   -2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409   -6.2705   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633   -5.4260   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -3.3518    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   -5.3339    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -2.8173   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -3.7965   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -5.4331   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -4.8257   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103   -5.4521    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -4.5148    2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727   -1.9861   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    0.7773    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -0.1974   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    0.4681   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -1.2365   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    0.9194   -2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    2.3202    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    2.6766   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    2.3464   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563    3.7066   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    0.0435   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    2.3445   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1832    1.7002    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3504    2.7464   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0876    1.3892   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1945   -0.0159   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3505    0.3638    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3588    1.6919   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610   -1.2096   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    0.0656    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347   -1.7125    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979   -1.0534    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3717   -2.8728   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502   -2.7781    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   -2.9294    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903   -1.6894    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -2.2713    2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    0.5993    2.2006 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
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  8  9  1  0  0  0  0
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 58130  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021180

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O13/c1-12-32-17-15-13-14-16-25(3)40(52)43(10,54)41(53)31(9)39(51)30(8)38(50)29(7)37(49)24(2)18-21-36(48)56-42-28(6)33(20-19-32)57-45(44(42,11)55)35(47)22-26(4)34(58-45)23-27(5)46/h13-15,17-18,21,24-34,37,39-40,42,46,49,51-52,54-55H,12,16,19-20,22-23H2,1-11H3/b14-13-,17-15-,21-18-/t24-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34+,37+,39+,40+,42+,43+,44+,45+/m1/s1

> <INCHI_KEY>
UWEZMQMMPORRMH-URMVDMOESA-N

> <FORMULA>
C45H72O13

> <MOLECULAR_WEIGHT>
821.058

> <EXACT_MASS>
820.497292378

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
89.20443154813194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4Z,5'S,6R,6'S,7S,8R,10S,11S,12S,14S,15S,16R,18Z,20Z,22R,25R,27S,28S,29R)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
6.170739056333333

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.446921623126329

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.815883572868216

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5454475636337444

> <JCHEM_POLAR_SURFACE_AREA>
217.34999999999997

> <JCHEM_REFRACTIVITY>
221.18230000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4Z,5'S,6R,6'S,7S,8R,10S,11S,12S,14S,15S,16R,18Z,20Z,22R,25R,27S,28S,29R)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021180 (Oligomycin E)

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
    1.5868    6.0747    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    5.3453    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    3.8912    0.5968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0267    3.6117    1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    4.4063    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920    5.0929    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    4.4726   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    3.0458   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0021180 (Oligomycin E)

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       1.587   6.075   1.609  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.379   5.345   0.304  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.142   3.891   0.597  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.027   3.612   1.439  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.067   4.406   1.578  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.592   5.093   0.416  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.829   4.473  -0.723  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.321   3.046  -0.748  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.798   3.057  -0.410  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.343   4.474  -0.315  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.577   2.335  -1.462  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.226   3.212  -2.336  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.607   1.383  -0.920  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.349   0.805  -2.110  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.570   2.069  -0.159  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.975   0.306  -0.107  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.770   0.164  -0.212  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.709  -0.581   0.801  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.076  -0.962   0.296  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.863  -1.734   1.208  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.082  -1.978   2.584  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.115  -3.015   0.480  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.006  -4.147   1.437  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.316  -3.172  -0.755  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.631  -2.423  -1.674  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.207  -4.129  -0.954  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.741  -5.511  -1.288  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.208  -4.160   0.164  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.151  -5.415   0.787  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.775  -3.894  -0.321  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.534  -4.506  -1.691  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.208  -4.519   0.595  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.477  -3.910   1.715  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.317  -2.490   1.965  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.049  -2.188   3.163  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.508  -1.477   1.092  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.613  -1.185   0.270  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.249   0.136  -0.429  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.154  -0.230  -1.421  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.409   0.800  -1.078  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.618   2.248  -0.617  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.298   3.009  -0.605  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.587   0.120  -1.053  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.942  -0.530   0.069  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.975   0.206   0.715  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.079   0.205  -0.200  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.791   1.488  -0.118  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.944   1.677  -1.025  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.121   0.791  -0.915  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.510   1.660  -2.395  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.881  -0.997   0.207  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.319  -0.910   1.654  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.930  -2.209   0.098  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.586  -1.839  -0.360  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.946  -2.564  -1.095  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.872  -0.886   1.034  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.361  -2.073   1.856  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.608   0.126   1.963  0.00  0.00           O+0
HETATM   59  H   UNK     0       1.253   5.471   2.487  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.026   7.040   1.579  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.648   6.334   1.804  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.383   5.380  -0.218  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.686   5.820  -0.381  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.027   3.622   1.262  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.046   2.670   2.015  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.527   4.554   2.578  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.825   6.162   0.453  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.689   4.936  -1.686  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.097   2.569  -1.710  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.761   2.511   0.069  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.958   2.614   0.616  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.465   4.353  -0.279  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.044   5.106  -1.154  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.067   4.865   0.680  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.861   1.723  -2.065  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.905   3.103  -3.276  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.875  -0.118  -2.500  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.437   0.684  -1.911  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.306   1.530  -2.975  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.293   2.196   0.767  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.907   0.037   1.729  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.520  -1.694   0.994  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.751  -0.062   0.349  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.101  -1.366  -0.711  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.797  -1.410   1.156  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.998  -2.230   2.780  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.193  -2.978   0.137  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.989  -4.201   1.998  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.877  -5.136   0.994  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.270  -3.960   2.275  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.626  -3.812  -1.870  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.409  -5.878  -2.282  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.441  -6.271  -0.556  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.863  -5.426  -1.385  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.412  -3.352   0.899  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.710  -5.334   1.662  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.677  -2.817  -0.425  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.694  -3.797  -2.514  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.115  -5.433  -1.751  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.546  -4.826  -1.786  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.710  -5.452   0.379  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.860  -4.515   2.553  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.773  -1.986  -0.471  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.873   0.777   0.400  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.849  -0.197  -0.983  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.239   0.468  -2.281  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.403  -1.236  -1.864  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.138   0.919  -2.173  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.057   2.320   0.375  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.349   2.677  -1.334  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.463   2.346  -0.817  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.356   3.707  -1.494  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.723   0.044  -1.225  0.00  0.00           H+0
HETATM  114  H   UNK     0       6.067   2.345  -0.334  0.00  0.00           H+0
HETATM  115  H   UNK     0       7.183   1.700   0.928  0.00  0.00           H+0
HETATM  116  H   UNK     0       8.350   2.746  -0.947  0.00  0.00           H+0
HETATM  117  H   UNK     0      10.088   1.389  -1.150  0.00  0.00           H+0
HETATM  118  H   UNK     0       9.194  -0.016  -1.692  0.00  0.00           H+0
HETATM  119  H   UNK     0       9.351   0.364   0.060  0.00  0.00           H+0
HETATM  120  H   UNK     0       8.359   1.692  -2.908  0.00  0.00           H+0
HETATM  121  H   UNK     0       7.761  -1.210  -0.399  0.00  0.00           H+0
HETATM  122  H   UNK     0       7.083   0.066   2.124  0.00  0.00           H+0
HETATM  123  H   UNK     0       6.835  -1.712   2.231  0.00  0.00           H+0
HETATM  124  H   UNK     0       8.398  -1.053   1.736  0.00  0.00           H+0
HETATM  125  H   UNK     0       6.372  -2.873  -0.673  0.00  0.00           H+0
HETATM  126  H   UNK     0       5.950  -2.778   1.034  0.00  0.00           H+0
HETATM  127  H   UNK     0       3.563  -2.929   1.216  0.00  0.00           H+0
HETATM  128  H   UNK     0       4.290  -1.689   2.372  0.00  0.00           H+0
HETATM  129  H   UNK     0       2.658  -2.271   2.692  0.00  0.00           H+0
HETATM  130  H   UNK     0       3.443   0.599   2.201  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   62   63                                             
CONECT    3    2    4   42   64                                             
CONECT    4    3    5   65                                                  
CONECT    5    4    6   66                                                  
CONECT    6    5    7   67                                                  
CONECT    7    6    8   68                                                  
CONECT    8    7    9   69   70                                             
CONECT    9    8   10   11   71                                             
CONECT   10    9   72   73   74                                             
CONECT   11    9   12   13   75                                             
CONECT   12   11   76                                                       
CONECT   13   11   14   15   16                                             
CONECT   14   13   77   78   79                                             
CONECT   15   13   80                                                       
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   81                                             
CONECT   19   18   82   83   84                                             
CONECT   20   18   21   22   85                                             
CONECT   21   20   86                                                       
CONECT   22   20   23   24   87                                             
CONECT   23   22   88   89   90                                             
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   91                                             
CONECT   27   26   92   93   94                                             
CONECT   28   26   29   30   95                                             
CONECT   29   28   96                                                       
CONECT   30   28   31   32   97                                             
CONECT   31   30   98   99  100                                             
CONECT   32   30   33  101                                                  
CONECT   33   32   34  102                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   56  103                                             
CONECT   38   37   39   40  104                                             
CONECT   39   38  105  106  107                                             
CONECT   40   38   41   43  108                                             
CONECT   41   40   42  109  110                                             
CONECT   42   41    3  111  112                                             
CONECT   43   40   44                                                       
CONECT   44   43   45   56   54                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   51  113                                             
CONECT   47   46   48  114  115                                             
CONECT   48   47   49   50  116                                             
CONECT   49   48  117  118  119                                             
CONECT   50   48  120                                                       
CONECT   51   46   52   53  121                                             
CONECT   52   51  122  123  124                                             
CONECT   53   51   54  125  126                                             
CONECT   54   53   55   44                                                  
CONECT   55   54                                                            
CONECT   56   44   57   58   37                                             
CONECT   57   56  127  128  129                                             
CONECT   58   56  130                                                       
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    7                                                            
CONECT   69    8                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   10                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   14                                                            
CONECT   78   14                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   18                                                            
CONECT   82   19                                                            
CONECT   83   19                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   22                                                            
CONECT   88   23                                                            
CONECT   89   23                                                            
CONECT   90   23                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   27                                                            
CONECT   94   27                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   39                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   41                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   42                                                            
CONECT  113   46                                                            
CONECT  114   47                                                            
CONECT  115   47                                                            
CONECT  116   48                                                            
CONECT  117   49                                                            
CONECT  118   49                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   52                                                            
CONECT  123   52                                                            
CONECT  124   52                                                            
CONECT  125   53                                                            
CONECT  126   53                                                            
CONECT  127   57                                                            
CONECT  128   57                                                            
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 NP0021180 (Oligomycin E)

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SMILES for NP0021180 (Oligomycin E)
[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])O[C@@]2(O[C@]3([H])C([H])([H])C([H])([H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@](O[H])(C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(\C([H])=C([H])/C(=O)O[C@@]([H])([C@]3([H])C([H])([H])[H])[C@@]2(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)C([H])([H])[C@]1([H])C([H])([H])[H]
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INCHI for NP0021180 (Oligomycin E)
InChI=1S/C45H72O13/c1-12-32-17-15-13-14-16-25(3)40(52)43(10,54)41(53)31(9)39(51)30(8)38(50)29(7)37(49)24(2)18-21-36(48)56-42-28(6)33(20-19-32)57-45(44(42,11)55)35(47)22-26(4)34(58-45)23-27(5)46/h13-15,17-18,21,24-34,37,39-40,42,46,49,51-52,54-55H,12,16,19-20,22-23H2,1-11H3/b14-13-,17-15-,21-18-/t24-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34+,37+,39+,40+,42+,43+,44+,45+/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC45H72O13
Average Mass821.0580 Da
Monoisotopic Mass820.49729 Da
IUPAC Name(1S,4Z,5'S,6R,6'S,7S,8R,10S,11S,12S,14S,15S,16R,18Z,20Z,22R,25R,27S,28S,29R)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone
Traditional Name(1S,4Z,5'S,6R,6'S,7S,8R,10S,11S,12S,14S,15S,16R,18Z,20Z,22R,25R,27S,28S,29R)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone
CAS Registry NumberNot Available
SMILES
CC[C@@H]1CC[C@H]2O[C@@]3(O[C@@H](C[C@@H](C)O)[C@@H](C)CC3=O)[C@@](C)(O)[C@@H](OC(=O)\C=C/[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@@](C)(O)[C@@H](O)[C@H](C)C\C=C/C=C\1)[C@@H]2C
InChI Identifier
InChI=1S/C45H72O13/c1-12-32-17-15-13-14-16-25(3)40(52)43(10,54)41(53)31(9)39(51)30(8)38(50)29(7)37(49)24(2)18-21-36(48)56-42-28(6)33(20-19-32)57-45(44(42,11)55)35(47)22-26(4)34(58-45)23-27(5)46/h13-15,17-18,21,24-34,37,39-40,42,46,49,51-52,54-55H,12,16,19-20,22-23H2,1-11H3/b14-13-,17-15-,21-18-/t24-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34+,37+,39+,40+,42+,43+,44+,45+/m1/s1
InChI KeyUWEZMQMMPORRMH-URMVDMOESA-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
Streptomyces sp. MCI-2225Bacteria
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
logP3.61ALOGPS
logP6.17ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)11.82ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area217.35 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity221.18 m³·mol⁻¹ChemAxon
Polarizability89.2 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA020811  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Kobayashi K, Nishino C, Ohya J, Sato S, Mikawa T, Shiobara Y, Kodama M, Nishimoto N: Oligomycin E, a new antitumor antibiotic produced by Streptomyces sp. MCI-2225. J Antibiot (Tokyo). 1987 Jul;40(7):1053-7. doi: 10.7164/antibiotics.40.1053. [PubMed:3624067  ]