Showing NP-Card for 40-hydroxy oligomycin B (NP0014892)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:56:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:18:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014892 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 40-hydroxy oligomycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 40-hydroxy oligomycin B is found in Streptomyces sp. It was first documented in 2016 (PMID: 26565618). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014892 (40-hydroxy oligomycin B)Mrv1652307042107083D 130132 0 0 0 0 999 V2000 1.0548 6.3107 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 4.9436 -1.1304 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5520 4.0714 0.0689 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1151 4.5597 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1244 5.4106 1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 5.3233 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 4.1959 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8632 3.0472 0.8764 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1842 2.8382 1.5279 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4409 4.0930 2.3870 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4028 4.1566 3.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 2.6732 0.6560 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4991 2.6288 1.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4292 1.5668 -0.2968 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9033 1.3932 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7809 1.9054 -1.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 0.2395 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0938 0.0806 0.9931 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4924 -1.0242 -0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7678 -1.3097 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5372 -2.0462 0.6179 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7467 -1.7892 1.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3227 -3.4637 0.2449 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9739 -3.8661 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9709 -4.0099 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9251 -5.2419 0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 -3.3749 0.4870 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0002 -3.6788 1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7876 -3.7394 -0.6998 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5462 -4.3784 -1.7098 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -4.6804 -0.3571 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1410 -6.1462 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 -4.5991 -1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 -4.7372 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 -4.0824 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 -4.8461 1.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 -2.7986 0.6979 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -1.5666 0.4314 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5379 -1.4872 -0.4285 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5316 -2.5029 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 -0.0966 -0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2989 -0.1618 0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 0.6811 -0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1413 1.2062 0.8600 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8792 0.1922 1.6636 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7048 0.9596 2.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9719 -0.5835 2.3851 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8899 0.1618 -1.4518 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9808 -0.8293 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 -0.3894 -2.3152 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5214 0.2692 -1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9619 1.0702 -2.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 0.8347 0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 0.8172 0.1569 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5009 1.9004 -0.7919 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2956 2.6303 -0.2598 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3474 -0.5200 -0.0983 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9505 -0.7184 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 6.6109 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 6.3455 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 7.0916 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 4.4722 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 4.9780 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 4.0944 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2298 4.2131 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1261 6.1779 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5068 6.2076 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2131 4.1333 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 3.2027 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 2.1695 0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0559 2.0253 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4341 4.0239 2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 4.9473 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 5.1289 3.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4816 3.6338 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3238 2.0005 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4709 0.8558 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0223 1.0156 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3420 2.4350 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3881 2.5314 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5414 -0.7345 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4495 -1.6613 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 -1.9783 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3845 -0.3263 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5966 -1.9925 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2401 -1.3264 2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8830 -4.0808 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4484 -4.8908 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8277 -3.1926 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2510 -3.9632 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -2.2461 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 -4.7288 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0611 -3.0732 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 -3.2636 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 -2.8605 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 -4.2775 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -4.5895 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 -6.8113 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -6.5308 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -6.2867 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -4.4315 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -5.3511 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -1.1353 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 -1.8423 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 -3.4343 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3552 -2.5755 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -2.0720 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5889 1.5820 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8934 1.9366 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 1.8001 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5829 -0.4474 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6528 1.3285 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1203 1.7270 3.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9712 0.1888 3.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2073 -1.5435 2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3043 1.0317 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1161 -1.2882 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8039 -1.6853 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9547 -0.3005 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6886 -1.4866 -2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -0.1098 -3.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 1.1477 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 1.5609 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 2.6740 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 2.5518 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 2.1301 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -0.6299 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 -0.1422 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 -1.7631 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 -0.3929 -2.2767 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 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 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 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 6 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 43 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 41 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 54 57 1 0 0 0 0 57 58 1 0 0 0 0 56 3 1 0 0 0 0 57 38 1 0 0 0 0 51 41 1 0 0 0 0 1 59 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 2 62 1 0 0 0 0 2 63 1 0 0 0 0 3 64 1 1 0 0 0 4 65 1 0 0 0 0 5 66 1 0 0 0 0 6 67 1 0 0 0 0 7 68 1 0 0 0 0 8 69 1 0 0 0 0 8 70 1 0 0 0 0 9 71 1 1 0 0 0 10 72 1 0 0 0 0 10 73 1 0 0 0 0 11 74 1 0 0 0 0 12 75 1 6 0 0 0 13 76 1 0 0 0 0 15 77 1 0 0 0 0 15 78 1 0 0 0 0 15 79 1 0 0 0 0 16 80 1 0 0 0 0 19 81 1 6 0 0 0 20 82 1 0 0 0 0 20 83 1 0 0 0 0 20 84 1 0 0 0 0 21 85 1 1 0 0 0 22 86 1 0 0 0 0 23 87 1 1 0 0 0 24 88 1 0 0 0 0 24 89 1 0 0 0 0 24 90 1 0 0 0 0 27 91 1 1 0 0 0 28 92 1 0 0 0 0 28 93 1 0 0 0 0 28 94 1 0 0 0 0 29 95 1 6 0 0 0 30 96 1 0 0 0 0 31 97 1 1 0 0 0 32 98 1 0 0 0 0 32 99 1 0 0 0 0 32100 1 0 0 0 0 33101 1 0 0 0 0 34102 1 0 0 0 0 38103 1 1 0 0 0 39104 1 6 0 0 0 40105 1 0 0 0 0 40106 1 0 0 0 0 40107 1 0 0 0 0 43108 1 6 0 0 0 44109 1 0 0 0 0 44110 1 0 0 0 0 45111 1 6 0 0 0 46112 1 0 0 0 0 46113 1 0 0 0 0 46114 1 0 0 0 0 47115 1 0 0 0 0 48116 1 6 0 0 0 49117 1 0 0 0 0 49118 1 0 0 0 0 49119 1 0 0 0 0 50120 1 0 0 0 0 50121 1 0 0 0 0 54122 1 1 0 0 0 55123 1 0 0 0 0 55124 1 0 0 0 0 56125 1 0 0 0 0 56126 1 0 0 0 0 57127 1 1 0 0 0 58128 1 0 0 0 0 58129 1 0 0 0 0 58130 1 0 0 0 0 M END 3D MOL for NP0014892 (40-hydroxy oligomycin B)RDKit 3D 130132 0 0 0 0 0 0 0 0999 V2000 1.0548 6.3107 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 4.9436 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 4.0714 0.0689 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1151 4.5597 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1244 5.4106 1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 5.3233 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 4.1959 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8632 3.0472 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1842 2.8382 1.5279 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4409 4.0930 2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4028 4.1566 3.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 2.6732 0.6560 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4991 2.6288 1.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4292 1.5668 -0.2968 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9033 1.3932 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7809 1.9054 -1.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 0.2395 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0938 0.0806 0.9931 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4924 -1.0242 -0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7678 -1.3097 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5372 -2.0462 0.6179 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7467 -1.7892 1.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3227 -3.4637 0.2449 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9739 -3.8661 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9709 -4.0099 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9251 -5.2419 0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 -3.3749 0.4870 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0002 -3.6788 1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7876 -3.7394 -0.6998 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5462 -4.3784 -1.7098 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -4.6804 -0.3571 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1410 -6.1462 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 -4.5991 -1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 -4.7372 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 -4.0824 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 -4.8461 1.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 -2.7986 0.6979 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -1.5666 0.4314 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5379 -1.4872 -0.4285 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5316 -2.5029 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 -0.0966 -0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2989 -0.1618 0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 0.6811 -0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1413 1.2062 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 0.1922 1.6636 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7048 0.9596 2.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9719 -0.5835 2.3851 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8899 0.1618 -1.4518 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9808 -0.8293 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 -0.3894 -2.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 0.2692 -1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9619 1.0702 -2.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 0.8347 0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 0.8172 0.1569 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5009 1.9004 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 2.6303 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 -0.5200 -0.0983 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9505 -0.7184 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 6.6109 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 6.3455 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 7.0916 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 4.4722 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 4.9780 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 4.0944 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2298 4.2131 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1261 6.1779 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5068 6.2076 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2131 4.1333 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 3.2027 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 2.1695 0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0559 2.0253 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4341 4.0239 2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 4.9473 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 5.1289 3.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4816 3.6338 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3238 2.0005 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4709 0.8558 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0223 1.0156 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3420 2.4350 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3881 2.5314 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5414 -0.7345 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4495 -1.6613 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 -1.9783 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3845 -0.3263 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5966 -1.9925 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2401 -1.3264 2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8830 -4.0808 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4484 -4.8908 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8277 -3.1926 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2510 -3.9632 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -2.2461 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 -4.7288 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0611 -3.0732 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 -3.2636 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 -2.8605 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 -4.2775 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -4.5895 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 -6.8113 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -6.5308 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -6.2867 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -4.4315 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -5.3511 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -1.1353 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 -1.8423 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 -3.4343 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3552 -2.5755 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -2.0720 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5889 1.5820 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8934 1.9366 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 1.8001 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5829 -0.4474 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6528 1.3285 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1203 1.7270 3.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9712 0.1888 3.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2073 -1.5435 2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3043 1.0317 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1161 -1.2882 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8039 -1.6853 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9547 -0.3005 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6886 -1.4866 -2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -0.1098 -3.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 1.1477 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 1.5609 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 2.6740 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 2.5518 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 2.1301 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -0.6299 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 -0.1422 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 -1.7631 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 -0.3929 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 6 14 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 1 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 43 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 51 52 2 0 41 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 54 57 1 0 57 58 1 0 56 3 1 0 57 38 1 0 51 41 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 1 4 65 1 0 5 66 1 0 6 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 1 10 72 1 0 10 73 1 0 11 74 1 0 12 75 1 6 13 76 1 0 15 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 19 81 1 6 20 82 1 0 20 83 1 0 20 84 1 0 21 85 1 1 22 86 1 0 23 87 1 1 24 88 1 0 24 89 1 0 24 90 1 0 27 91 1 1 28 92 1 0 28 93 1 0 28 94 1 0 29 95 1 6 30 96 1 0 31 97 1 1 32 98 1 0 32 99 1 0 32100 1 0 33101 1 0 34102 1 0 38103 1 1 39104 1 6 40105 1 0 40106 1 0 40107 1 0 43108 1 6 44109 1 0 44110 1 0 45111 1 6 46112 1 0 46113 1 0 46114 1 0 47115 1 0 48116 1 6 49117 1 0 49118 1 0 49119 1 0 50120 1 0 50121 1 0 54122 1 1 55123 1 0 55124 1 0 56125 1 0 56126 1 0 57127 1 1 58128 1 0 58129 1 0 58130 1 0 M END 3D SDF for NP0014892 (40-hydroxy oligomycin B)Mrv1652307042107083D 130132 0 0 0 0 999 V2000 1.0548 6.3107 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 4.9436 -1.1304 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5520 4.0714 0.0689 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1151 4.5597 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1244 5.4106 1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 5.3233 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 4.1959 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8632 3.0472 0.8764 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1842 2.8382 1.5279 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4409 4.0930 2.3870 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4028 4.1566 3.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 2.6732 0.6560 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4991 2.6288 1.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4292 1.5668 -0.2968 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9033 1.3932 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7809 1.9054 -1.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 0.2395 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0938 0.0806 0.9931 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4924 -1.0242 -0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7678 -1.3097 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5372 -2.0462 0.6179 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7467 -1.7892 1.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3227 -3.4637 0.2449 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9739 -3.8661 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9709 -4.0099 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9251 -5.2419 0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 -3.3749 0.4870 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0002 -3.6788 1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7876 -3.7394 -0.6998 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5462 -4.3784 -1.7098 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -4.6804 -0.3571 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1410 -6.1462 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 -4.5991 -1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 -4.7372 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 -4.0824 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 -4.8461 1.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 -2.7986 0.6979 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -1.5666 0.4314 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5379 -1.4872 -0.4285 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5316 -2.5029 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 -0.0966 -0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2989 -0.1618 0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 0.6811 -0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1413 1.2062 0.8600 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8792 0.1922 1.6636 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7048 0.9596 2.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9719 -0.5835 2.3851 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8899 0.1618 -1.4518 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9808 -0.8293 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 -0.3894 -2.3152 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5214 0.2692 -1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9619 1.0702 -2.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 0.8347 0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 0.8172 0.1569 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5009 1.9004 -0.7919 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2956 2.6303 -0.2598 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3474 -0.5200 -0.0983 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9505 -0.7184 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 6.6109 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 6.3455 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 7.0916 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 4.4722 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 4.9780 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 4.0944 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2298 4.2131 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1261 6.1779 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5068 6.2076 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2131 4.1333 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 3.2027 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 2.1695 0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0559 2.0253 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4341 4.0239 2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 4.9473 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 5.1289 3.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4816 3.6338 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3238 2.0005 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4709 0.8558 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0223 1.0156 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3420 2.4350 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3881 2.5314 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5414 -0.7345 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4495 -1.6613 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 -1.9783 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3845 -0.3263 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5966 -1.9925 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2401 -1.3264 2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8830 -4.0808 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4484 -4.8908 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8277 -3.1926 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2510 -3.9632 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -2.2461 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 -4.7288 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0611 -3.0732 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 -3.2636 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 -2.8605 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 -4.2775 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -4.5895 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 -6.8113 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -6.5308 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -6.2867 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -4.4315 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -5.3511 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -1.1353 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 -1.8423 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 -3.4343 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3552 -2.5755 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -2.0720 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5889 1.5820 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8934 1.9366 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 1.8001 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5829 -0.4474 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6528 1.3285 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1203 1.7270 3.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9712 0.1888 3.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2073 -1.5435 2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3043 1.0317 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1161 -1.2882 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8039 -1.6853 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9547 -0.3005 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6886 -1.4866 -2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -0.1098 -3.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 1.1477 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 1.5609 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 2.6740 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 2.5518 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 2.1301 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -0.6299 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 -0.1422 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 -1.7631 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 -0.3929 -2.2767 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 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 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 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 6 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 43 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 41 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 54 57 1 0 0 0 0 57 58 1 0 0 0 0 56 3 1 0 0 0 0 57 38 1 0 0 0 0 51 41 1 0 0 0 0 1 59 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 2 62 1 0 0 0 0 2 63 1 0 0 0 0 3 64 1 1 0 0 0 4 65 1 0 0 0 0 5 66 1 0 0 0 0 6 67 1 0 0 0 0 7 68 1 0 0 0 0 8 69 1 0 0 0 0 8 70 1 0 0 0 0 9 71 1 1 0 0 0 10 72 1 0 0 0 0 10 73 1 0 0 0 0 11 74 1 0 0 0 0 12 75 1 6 0 0 0 13 76 1 0 0 0 0 15 77 1 0 0 0 0 15 78 1 0 0 0 0 15 79 1 0 0 0 0 16 80 1 0 0 0 0 19 81 1 6 0 0 0 20 82 1 0 0 0 0 20 83 1 0 0 0 0 20 84 1 0 0 0 0 21 85 1 1 0 0 0 22 86 1 0 0 0 0 23 87 1 1 0 0 0 24 88 1 0 0 0 0 24 89 1 0 0 0 0 24 90 1 0 0 0 0 27 91 1 1 0 0 0 28 92 1 0 0 0 0 28 93 1 0 0 0 0 28 94 1 0 0 0 0 29 95 1 6 0 0 0 30 96 1 0 0 0 0 31 97 1 1 0 0 0 32 98 1 0 0 0 0 32 99 1 0 0 0 0 32100 1 0 0 0 0 33101 1 0 0 0 0 34102 1 0 0 0 0 38103 1 1 0 0 0 39104 1 6 0 0 0 40105 1 0 0 0 0 40106 1 0 0 0 0 40107 1 0 0 0 0 43108 1 6 0 0 0 44109 1 0 0 0 0 44110 1 0 0 0 0 45111 1 6 0 0 0 46112 1 0 0 0 0 46113 1 0 0 0 0 46114 1 0 0 0 0 47115 1 0 0 0 0 48116 1 6 0 0 0 49117 1 0 0 0 0 49118 1 0 0 0 0 49119 1 0 0 0 0 50120 1 0 0 0 0 50121 1 0 0 0 0 54122 1 1 0 0 0 55123 1 0 0 0 0 55124 1 0 0 0 0 56125 1 0 0 0 0 56126 1 0 0 0 0 57127 1 1 0 0 0 58128 1 0 0 0 0 58129 1 0 0 0 0 58130 1 0 0 0 0 M END > <DATABASE_ID> NP0014892 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@]1([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])O[C@@]3(O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C3=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C([H])/[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(=O)[C@@](O[H])(C([H])([H])[H])[C@@]1([H])O[H])C([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C45H72O13/c1-11-32-15-13-12-14-16-33(23-46)43(54)44(10,55)42(53)30(8)40(52)29(7)39(51)28(6)38(50)24(2)17-20-37(49)56-41-27(5)34(19-18-32)57-45(31(41)9)36(48)21-25(3)35(58-45)22-26(4)47/h12-15,17,20,24-35,38,40-41,43,46-47,50,52,54-55H,11,16,18-19,21-23H2,1-10H3/b14-12-,15-13-,20-17-/t24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,38+,40+,41+,43-,44-,45+/m0/s1 > <INCHI_KEY> YOZZPIPXUJKGKJ-QCEDQHEESA-N > <FORMULA> C45H72O13 > <MOLECULAR_WEIGHT> 821.058 > <EXACT_MASS> 820.497292378 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 130 > <JCHEM_AVERAGE_POLARIZABILITY> 89.86085226286625 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,4Z,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16S,18Z,20Z,22R,25S,27S,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-16-(hydroxymethyl)-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone > <ALOGPS_LOGP> 3.58 > <JCHEM_LOGP> 5.769830429666664 > <ALOGPS_LOGS> -4.87 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.688823641065415 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.256866139390642 > <JCHEM_PKA_STRONGEST_BASIC> -2.545446684249253 > <JCHEM_POLAR_SURFACE_AREA> 217.34999999999994 > <JCHEM_REFRACTIVITY> 221.48650000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.12e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,4Z,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16S,18Z,20Z,22R,25S,27S,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-16-(hydroxymethyl)-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014892 (40-hydroxy oligomycin B)RDKit 3D 130132 0 0 0 0 0 0 0 0999 V2000 1.0548 6.3107 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 4.9436 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 4.0714 0.0689 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1151 4.5597 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1244 5.4106 1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 5.3233 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 4.1959 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8632 3.0472 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1842 2.8382 1.5279 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4409 4.0930 2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4028 4.1566 3.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 2.6732 0.6560 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4991 2.6288 1.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4292 1.5668 -0.2968 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9033 1.3932 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7809 1.9054 -1.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 0.2395 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0938 0.0806 0.9931 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4924 -1.0242 -0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7678 -1.3097 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5372 -2.0462 0.6179 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7467 -1.7892 1.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3227 -3.4637 0.2449 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9739 -3.8661 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9709 -4.0099 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9251 -5.2419 0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 -3.3749 0.4870 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0002 -3.6788 1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7876 -3.7394 -0.6998 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5462 -4.3784 -1.7098 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -4.6804 -0.3571 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1410 -6.1462 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 -4.5991 -1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 -4.7372 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 -4.0824 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 -4.8461 1.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 -2.7986 0.6979 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -1.5666 0.4314 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5379 -1.4872 -0.4285 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5316 -2.5029 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 -0.0966 -0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2989 -0.1618 0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 0.6811 -0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1413 1.2062 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 0.1922 1.6636 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7048 0.9596 2.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9719 -0.5835 2.3851 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8899 0.1618 -1.4518 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9808 -0.8293 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 -0.3894 -2.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 0.2692 -1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9619 1.0702 -2.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 0.8347 0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 0.8172 0.1569 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5009 1.9004 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 2.6303 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 -0.5200 -0.0983 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9505 -0.7184 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 6.6109 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 6.3455 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 7.0916 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 4.4722 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 4.9780 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 4.0944 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2298 4.2131 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1261 6.1779 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5068 6.2076 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2131 4.1333 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 3.2027 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 2.1695 0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0559 2.0253 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4341 4.0239 2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 4.9473 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 5.1289 3.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4816 3.6338 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3238 2.0005 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4709 0.8558 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0223 1.0156 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3420 2.4350 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3881 2.5314 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5414 -0.7345 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4495 -1.6613 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 -1.9783 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3845 -0.3263 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5966 -1.9925 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2401 -1.3264 2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8830 -4.0808 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4484 -4.8908 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8277 -3.1926 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2510 -3.9632 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -2.2461 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 -4.7288 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0611 -3.0732 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 -3.2636 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 -2.8605 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 -4.2775 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -4.5895 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 -6.8113 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -6.5308 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -6.2867 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -4.4315 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -5.3511 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -1.1353 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 -1.8423 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 -3.4343 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3552 -2.5755 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -2.0720 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5889 1.5820 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8934 1.9366 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 1.8001 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5829 -0.4474 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6528 1.3285 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1203 1.7270 3.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9712 0.1888 3.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2073 -1.5435 2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3043 1.0317 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1161 -1.2882 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8039 -1.6853 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9547 -0.3005 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6886 -1.4866 -2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -0.1098 -3.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 1.1477 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 1.5609 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 2.6740 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 2.5518 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 2.1301 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -0.6299 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 -0.1422 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 -1.7631 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 -0.3929 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 6 14 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 1 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 43 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 51 52 2 0 41 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 54 57 1 0 57 58 1 0 56 3 1 0 57 38 1 0 51 41 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 1 4 65 1 0 5 66 1 0 6 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 1 10 72 1 0 10 73 1 0 11 74 1 0 12 75 1 6 13 76 1 0 15 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 19 81 1 6 20 82 1 0 20 83 1 0 20 84 1 0 21 85 1 1 22 86 1 0 23 87 1 1 24 88 1 0 24 89 1 0 24 90 1 0 27 91 1 1 28 92 1 0 28 93 1 0 28 94 1 0 29 95 1 6 30 96 1 0 31 97 1 1 32 98 1 0 32 99 1 0 32100 1 0 33101 1 0 34102 1 0 38103 1 1 39104 1 6 40105 1 0 40106 1 0 40107 1 0 43108 1 6 44109 1 0 44110 1 0 45111 1 6 46112 1 0 46113 1 0 46114 1 0 47115 1 0 48116 1 6 49117 1 0 49118 1 0 49119 1 0 50120 1 0 50121 1 0 54122 1 1 55123 1 0 55124 1 0 56125 1 0 56126 1 0 57127 1 1 58128 1 0 58129 1 0 58130 1 0 M END PDB for NP0014892 (40-hydroxy oligomycin 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 1.055 6.311 -0.885 0.00 0.00 C+0 HETATM 2 C UNK 0 0.451 4.944 -1.130 0.00 0.00 C+0 HETATM 3 C UNK 0 0.552 4.071 0.069 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.115 4.560 1.287 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.124 5.411 1.285 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.170 5.323 0.288 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.772 4.196 -0.030 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.863 3.047 0.876 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.184 2.838 1.528 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.441 4.093 2.387 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.403 4.157 3.300 0.00 0.00 O+0 HETATM 12 C UNK 0 -5.352 2.673 0.656 0.00 0.00 C+0 HETATM 13 O UNK 0 -6.499 2.629 1.482 0.00 0.00 O+0 HETATM 14 C UNK 0 -5.429 1.567 -0.297 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.903 1.393 -0.685 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.781 1.905 -1.508 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.950 0.240 0.142 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.094 0.081 0.993 0.00 0.00 O+0 HETATM 19 C UNK 0 -5.492 -1.024 -0.440 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.768 -1.310 -1.700 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.537 -2.046 0.618 0.00 0.00 C+0 HETATM 22 O UNK 0 -4.747 -1.789 1.739 0.00 0.00 O+0 HETATM 23 C UNK 0 -5.323 -3.464 0.245 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.974 -3.866 -1.064 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.971 -4.010 0.277 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.925 -5.242 0.091 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.671 -3.375 0.487 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.000 -3.679 1.788 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.788 -3.739 -0.700 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.546 -4.378 -1.710 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.678 -4.680 -0.357 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.141 -6.146 -0.469 0.00 0.00 C+0 HETATM 33 C UNK 0 0.470 -4.599 -1.287 0.00 0.00 C+0 HETATM 34 C UNK 0 1.703 -4.737 -0.846 0.00 0.00 C+0 HETATM 35 C UNK 0 2.115 -4.082 0.392 0.00 0.00 C+0 HETATM 36 O UNK 0 2.832 -4.846 1.179 0.00 0.00 O+0 HETATM 37 O UNK 0 1.787 -2.799 0.698 0.00 0.00 O+0 HETATM 38 C UNK 0 2.306 -1.567 0.431 0.00 0.00 C+0 HETATM 39 C UNK 0 3.538 -1.487 -0.429 0.00 0.00 C+0 HETATM 40 C UNK 0 4.532 -2.503 0.147 0.00 0.00 C+0 HETATM 41 C UNK 0 4.086 -0.097 -0.394 0.00 0.00 C+0 HETATM 42 O UNK 0 5.299 -0.162 0.351 0.00 0.00 O+0 HETATM 43 C UNK 0 6.250 0.681 -0.221 0.00 0.00 C+0 HETATM 44 C UNK 0 7.141 1.206 0.860 0.00 0.00 C+0 HETATM 45 C UNK 0 7.879 0.192 1.664 0.00 0.00 C+0 HETATM 46 C UNK 0 8.705 0.960 2.700 0.00 0.00 C+0 HETATM 47 O UNK 0 6.972 -0.584 2.385 0.00 0.00 O+0 HETATM 48 C UNK 0 6.890 0.162 -1.452 0.00 0.00 C+0 HETATM 49 C UNK 0 7.981 -0.829 -1.312 0.00 0.00 C+0 HETATM 50 C UNK 0 5.738 -0.389 -2.315 0.00 0.00 C+0 HETATM 51 C UNK 0 4.521 0.269 -1.768 0.00 0.00 C+0 HETATM 52 O UNK 0 3.962 1.070 -2.491 0.00 0.00 O+0 HETATM 53 O UNK 0 3.327 0.835 0.221 0.00 0.00 O+0 HETATM 54 C UNK 0 1.990 0.817 0.157 0.00 0.00 C+0 HETATM 55 C UNK 0 1.501 1.900 -0.792 0.00 0.00 C+0 HETATM 56 C UNK 0 0.296 2.630 -0.260 0.00 0.00 C+0 HETATM 57 C UNK 0 1.347 -0.520 -0.098 0.00 0.00 C+0 HETATM 58 C UNK 0 0.951 -0.718 -1.525 0.00 0.00 C+0 HETATM 59 H UNK 0 0.975 6.611 0.180 0.00 0.00 H+0 HETATM 60 H UNK 0 2.136 6.346 -1.137 0.00 0.00 H+0 HETATM 61 H UNK 0 0.576 7.092 -1.547 0.00 0.00 H+0 HETATM 62 H UNK 0 1.137 4.472 -1.901 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.524 4.978 -1.634 0.00 0.00 H+0 HETATM 64 H UNK 0 1.656 4.094 0.344 0.00 0.00 H+0 HETATM 65 H UNK 0 0.230 4.213 2.263 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.126 6.178 2.061 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.507 6.208 -0.230 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.213 4.133 -1.011 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.119 3.203 1.698 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.490 2.170 0.311 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.056 2.025 2.279 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.434 4.024 2.867 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.358 4.947 1.685 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.260 5.129 3.492 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.482 3.634 0.076 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.324 2.001 2.226 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.471 0.856 0.089 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.022 1.016 -1.704 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.342 2.435 -0.698 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.388 2.531 -1.975 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.541 -0.735 -0.780 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.449 -1.661 -2.531 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.925 -1.978 -1.681 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.385 -0.326 -2.108 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.597 -1.992 1.043 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.240 -1.326 2.458 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.883 -4.081 1.022 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.448 -4.891 -0.995 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.828 -3.193 -1.306 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.251 -3.963 -1.899 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.749 -2.246 0.447 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.846 -4.729 2.020 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.061 -3.073 1.816 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.617 -3.264 2.615 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.349 -2.861 -1.195 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.074 -4.277 -2.567 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.307 -4.590 0.690 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.254 -6.811 -0.696 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.531 -6.531 0.490 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.819 -6.287 -1.327 0.00 0.00 H+0 HETATM 101 H UNK 0 0.292 -4.431 -2.354 0.00 0.00 H+0 HETATM 102 H UNK 0 2.435 -5.351 -1.418 0.00 0.00 H+0 HETATM 103 H UNK 0 2.640 -1.135 1.429 0.00 0.00 H+0 HETATM 104 H UNK 0 3.281 -1.842 -1.447 0.00 0.00 H+0 HETATM 105 H UNK 0 4.559 -3.434 -0.412 0.00 0.00 H+0 HETATM 106 H UNK 0 4.355 -2.575 1.230 0.00 0.00 H+0 HETATM 107 H UNK 0 5.574 -2.072 0.070 0.00 0.00 H+0 HETATM 108 H UNK 0 5.589 1.582 -0.553 0.00 0.00 H+0 HETATM 109 H UNK 0 7.893 1.937 0.472 0.00 0.00 H+0 HETATM 110 H UNK 0 6.524 1.800 1.586 0.00 0.00 H+0 HETATM 111 H UNK 0 8.583 -0.447 1.148 0.00 0.00 H+0 HETATM 112 H UNK 0 9.653 1.329 2.265 0.00 0.00 H+0 HETATM 113 H UNK 0 8.120 1.727 3.210 0.00 0.00 H+0 HETATM 114 H UNK 0 8.971 0.189 3.474 0.00 0.00 H+0 HETATM 115 H UNK 0 7.207 -1.544 2.291 0.00 0.00 H+0 HETATM 116 H UNK 0 7.304 1.032 -2.032 0.00 0.00 H+0 HETATM 117 H UNK 0 8.116 -1.288 -2.353 0.00 0.00 H+0 HETATM 118 H UNK 0 7.804 -1.685 -0.668 0.00 0.00 H+0 HETATM 119 H UNK 0 8.955 -0.301 -1.159 0.00 0.00 H+0 HETATM 120 H UNK 0 5.689 -1.487 -2.259 0.00 0.00 H+0 HETATM 121 H UNK 0 5.947 -0.110 -3.356 0.00 0.00 H+0 HETATM 122 H UNK 0 1.604 1.148 1.171 0.00 0.00 H+0 HETATM 123 H UNK 0 1.347 1.561 -1.812 0.00 0.00 H+0 HETATM 124 H UNK 0 2.323 2.674 -0.827 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.511 2.552 -1.020 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.001 2.130 0.693 0.00 0.00 H+0 HETATM 127 H UNK 0 0.413 -0.630 0.512 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.007 -0.142 -1.679 0.00 0.00 H+0 HETATM 129 H UNK 0 0.705 -1.763 -1.731 0.00 0.00 H+0 HETATM 130 H UNK 0 1.663 -0.393 -2.277 0.00 0.00 H+0 CONECT 1 2 59 60 61 CONECT 2 1 3 62 63 CONECT 3 2 4 56 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 12 71 CONECT 10 9 11 72 73 CONECT 11 10 74 CONECT 12 9 13 14 75 CONECT 13 12 76 CONECT 14 12 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 23 85 CONECT 22 21 86 CONECT 23 21 24 25 87 CONECT 24 23 88 89 90 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 29 91 CONECT 28 27 92 93 94 CONECT 29 27 30 31 95 CONECT 30 29 96 CONECT 31 29 32 33 97 CONECT 32 31 98 99 100 CONECT 33 31 34 101 CONECT 34 33 35 102 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 39 57 103 CONECT 39 38 40 41 104 CONECT 40 39 105 106 107 CONECT 41 39 42 53 51 CONECT 42 41 43 CONECT 43 42 44 48 108 CONECT 44 43 45 109 110 CONECT 45 44 46 47 111 CONECT 46 45 112 113 114 CONECT 47 45 115 CONECT 48 43 49 50 116 CONECT 49 48 117 118 119 CONECT 50 48 51 120 121 CONECT 51 50 52 41 CONECT 52 51 CONECT 53 41 54 CONECT 54 53 55 57 122 CONECT 55 54 56 123 124 CONECT 56 55 3 125 126 CONECT 57 54 58 38 127 CONECT 58 57 128 129 130 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 11 CONECT 75 12 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 22 CONECT 87 23 CONECT 88 24 CONECT 89 24 CONECT 90 24 CONECT 91 27 CONECT 92 28 CONECT 93 28 CONECT 94 28 CONECT 95 29 CONECT 96 30 CONECT 97 31 CONECT 98 32 CONECT 99 32 CONECT 100 32 CONECT 101 33 CONECT 102 34 CONECT 103 38 CONECT 104 39 CONECT 105 40 CONECT 106 40 CONECT 107 40 CONECT 108 43 CONECT 109 44 CONECT 110 44 CONECT 111 45 CONECT 112 46 CONECT 113 46 CONECT 114 46 CONECT 115 47 CONECT 116 48 CONECT 117 49 CONECT 118 49 CONECT 119 49 CONECT 120 50 CONECT 121 50 CONECT 122 54 CONECT 123 55 CONECT 124 55 CONECT 125 56 CONECT 126 56 CONECT 127 57 CONECT 128 58 CONECT 129 58 CONECT 130 58 MASTER 0 0 0 0 0 0 0 0 130 0 264 0 END SMILES for NP0014892 (40-hydroxy oligomycin B)[H]OC([H])([H])[C@]1([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])O[C@@]3(O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C3=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C([H])/[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(=O)[C@@](O[H])(C([H])([H])[H])[C@@]1([H])O[H])C([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])([H])[H] INCHI for NP0014892 (40-hydroxy oligomycin B)InChI=1S/C45H72O13/c1-11-32-15-13-12-14-16-33(23-46)43(54)44(10,55)42(53)30(8)40(52)29(7)39(51)28(6)38(50)24(2)17-20-37(49)56-41-27(5)34(19-18-32)57-45(31(41)9)36(48)21-25(3)35(58-45)22-26(4)47/h12-15,17,20,24-35,38,40-41,43,46-47,50,52,54-55H,11,16,18-19,21-23H2,1-10H3/b14-12-,15-13-,20-17-/t24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,38+,40+,41+,43-,44-,45+/m0/s1 3D Structure for NP0014892 (40-hydroxy oligomycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C45H72O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 821.0580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 820.49729 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,4Z,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16S,18Z,20Z,22R,25S,27S,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-16-(hydroxymethyl)-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,4Z,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16S,18Z,20Z,22R,25S,27S,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-16-(hydroxymethyl)-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not 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@@H](C)[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](CO)C\C=C/C=C\1)[C@@H]2C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C45H72O13/c1-11-32-15-13-12-14-16-33(23-46)43(54)44(10,55)42(53)30(8)40(52)29(7)39(51)28(6)38(50)24(2)17-20-37(49)56-41-27(5)34(19-18-32)57-45(31(41)9)36(48)21-25(3)35(58-45)22-26(4)47/h12-15,17,20,24-35,38,40-41,43,46-47,50,52,54-55H,11,16,18-19,21-23H2,1-10H3/b14-12-,15-13-,20-17-/t24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,38+,40+,41+,43-,44-,45+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YOZZPIPXUJKGKJ-QCEDQHEESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|