Showing NP-Card for 21-deoxybafilomycin A2 (NP0015241)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 00:25:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:19:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0015241 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 21-deoxybafilomycin A2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 21-deoxybafilomycin A2 is found in Streptomyces. It was first documented in 2016 (PMID: 26933756). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0015241 (21-deoxybafilomycin A2)Mrv1652307042107093D 104105 0 0 0 0 999 V2000 -1.7946 4.1216 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 3.2589 -1.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 2.0111 -2.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 2.1152 -2.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6564 1.1086 -3.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7136 0.9394 -4.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4662 0.2921 -2.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5809 0.3448 -1.2992 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7517 1.8071 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8564 -0.3609 -0.9289 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8528 -1.6920 -1.4111 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0548 -0.4616 0.5574 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4923 -0.8787 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1561 -1.5674 1.0713 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8672 -1.4336 2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 -2.4930 3.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 -0.4386 3.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 0.6684 2.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 0.6253 1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -0.5995 1.4410 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2098 -0.9442 2.6843 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 -2.1845 3.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 -0.0670 0.5417 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6268 -0.9892 0.8341 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2167 -2.4043 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 -0.7821 0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1194 -0.7162 -0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 0.3650 1.0630 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1496 1.6381 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 0.2831 0.9338 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9105 1.2730 1.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8661 2.5705 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 -1.0257 1.4980 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3736 -1.9532 0.5037 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4136 -1.2997 -0.3847 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7846 -1.4422 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0614 0.1723 -0.4166 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5917 0.8676 -1.6436 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0815 0.7833 -1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9841 0.3583 -2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 0.2995 -0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 0.0043 -0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.8865 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 0.7121 -2.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 3.6760 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 4.5268 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0926 4.9713 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1668 3.1773 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6013 1.9190 -5.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6980 0.5516 -5.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 0.1807 -5.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0727 -0.4518 -3.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6949 -0.0417 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 2.2171 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0073 2.4070 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6478 1.9302 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7496 0.1037 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7460 -2.0728 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9138 0.4824 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1724 -0.1243 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7187 -1.9013 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6438 -0.8181 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3170 -1.6301 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7348 -2.5043 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3546 -2.7941 3.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 -3.3340 3.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 -2.0742 4.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1158 -0.4683 4.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0923 1.6942 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 1.5714 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 -1.3949 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3871 -2.5929 3.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 -2.0832 4.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 -2.9731 2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 0.9128 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -1.1999 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 -3.1847 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -2.6096 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -2.5173 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -1.7402 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 0.1021 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 0.2695 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 2.2252 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4001 1.3829 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 2.2565 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 3.1602 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0715 2.9865 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 2.9721 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9949 -1.5155 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6006 -0.8450 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9311 -2.7403 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7002 -2.5020 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4391 -1.7563 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 -2.3984 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5879 -1.5791 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9695 -0.6546 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5022 0.6116 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 1.9579 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4196 -0.0938 -2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5962 0.7975 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 1.6751 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2350 1.0992 -3.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3777 -0.6079 -3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8697 0.3478 -2.8667 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 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 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 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 38 40 1 0 0 0 0 37 41 1 0 0 0 0 23 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 3 1 0 0 0 0 41 30 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 4 48 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 1 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 9 56 1 0 0 0 0 10 57 1 6 0 0 0 11 58 1 0 0 0 0 12 59 1 1 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 13 62 1 0 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 16 65 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 17 68 1 0 0 0 0 18 69 1 0 0 0 0 19 70 1 0 0 0 0 20 71 1 6 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 23 75 1 1 0 0 0 24 76 1 1 0 0 0 25 77 1 0 0 0 0 25 78 1 0 0 0 0 25 79 1 0 0 0 0 26 80 1 1 0 0 0 27 81 1 0 0 0 0 28 82 1 1 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 32 86 1 0 0 0 0 32 87 1 0 0 0 0 32 88 1 0 0 0 0 33 89 1 0 0 0 0 33 90 1 0 0 0 0 34 91 1 0 0 0 0 34 92 1 0 0 0 0 35 93 1 6 0 0 0 36 94 1 0 0 0 0 36 95 1 0 0 0 0 36 96 1 0 0 0 0 37 97 1 1 0 0 0 38 98 1 1 0 0 0 39 99 1 0 0 0 0 39100 1 0 0 0 0 39101 1 0 0 0 0 40102 1 0 0 0 0 40103 1 0 0 0 0 40104 1 0 0 0 0 M END 3D MOL for NP0015241 (21-deoxybafilomycin A2)RDKit 3D 104105 0 0 0 0 0 0 0 0999 V2000 -1.7946 4.1216 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 3.2589 -1.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 2.0111 -2.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 2.1152 -2.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6564 1.1086 -3.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7136 0.9394 -4.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4662 0.2921 -2.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5809 0.3448 -1.2992 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7517 1.8071 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8564 -0.3609 -0.9289 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8528 -1.6920 -1.4111 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0548 -0.4616 0.5574 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4923 -0.8787 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1561 -1.5674 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8672 -1.4336 2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 -2.4930 3.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 -0.4386 3.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 0.6684 2.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 0.6253 1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -0.5995 1.4410 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2098 -0.9442 2.6843 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 -2.1845 3.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 -0.0670 0.5417 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6268 -0.9892 0.8341 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2167 -2.4043 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 -0.7821 0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1194 -0.7162 -0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 0.3650 1.0630 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1496 1.6381 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 0.2831 0.9338 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9105 1.2730 1.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8661 2.5705 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 -1.0257 1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3736 -1.9532 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4136 -1.2997 -0.3847 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7846 -1.4422 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0614 0.1723 -0.4166 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5917 0.8676 -1.6436 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0815 0.7833 -1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9841 0.3583 -2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 0.2995 -0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 0.0043 -0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.8865 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 0.7121 -2.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 3.6760 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 4.5268 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0926 4.9713 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1668 3.1773 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6013 1.9190 -5.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6980 0.5516 -5.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 0.1807 -5.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0727 -0.4518 -3.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6949 -0.0417 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 2.2171 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0073 2.4070 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6478 1.9302 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7496 0.1037 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7460 -2.0728 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9138 0.4824 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1724 -0.1243 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7187 -1.9013 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6438 -0.8181 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3170 -1.6301 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7348 -2.5043 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3546 -2.7941 3.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 -3.3340 3.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 -2.0742 4.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1158 -0.4683 4.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0923 1.6942 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 1.5714 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 -1.3949 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3871 -2.5929 3.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 -2.0832 4.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 -2.9731 2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 0.9128 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -1.1999 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 -3.1847 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -2.6096 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -2.5173 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -1.7402 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 0.1021 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 0.2695 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 2.2252 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4001 1.3829 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 2.2565 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 3.1602 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0715 2.9865 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 2.9721 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9949 -1.5155 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6006 -0.8450 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9311 -2.7403 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7002 -2.5020 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4391 -1.7563 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 -2.3984 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5879 -1.5791 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9695 -0.6546 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5022 0.6116 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 1.9579 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4196 -0.0938 -2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5962 0.7975 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 1.6751 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2350 1.0992 -3.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3777 -0.6079 -3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8697 0.3478 -2.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 1 31 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 37 41 1 0 23 42 1 0 42 43 1 0 43 44 2 0 43 3 1 0 41 30 1 0 1 45 1 0 1 46 1 0 1 47 1 0 4 48 1 0 6 49 1 0 6 50 1 0 6 51 1 0 7 52 1 0 8 53 1 1 9 54 1 0 9 55 1 0 9 56 1 0 10 57 1 6 11 58 1 0 12 59 1 1 13 60 1 0 13 61 1 0 13 62 1 0 14 63 1 0 14 64 1 0 16 65 1 0 16 66 1 0 16 67 1 0 17 68 1 0 18 69 1 0 19 70 1 0 20 71 1 6 22 72 1 0 22 73 1 0 22 74 1 0 23 75 1 1 24 76 1 1 25 77 1 0 25 78 1 0 25 79 1 0 26 80 1 1 27 81 1 0 28 82 1 1 29 83 1 0 29 84 1 0 29 85 1 0 32 86 1 0 32 87 1 0 32 88 1 0 33 89 1 0 33 90 1 0 34 91 1 0 34 92 1 0 35 93 1 6 36 94 1 0 36 95 1 0 36 96 1 0 37 97 1 1 38 98 1 1 39 99 1 0 39100 1 0 39101 1 0 40102 1 0 40103 1 0 40104 1 0 M END 3D SDF for NP0015241 (21-deoxybafilomycin A2)Mrv1652307042107093D 104105 0 0 0 0 999 V2000 -1.7946 4.1216 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 3.2589 -1.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 2.0111 -2.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 2.1152 -2.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6564 1.1086 -3.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7136 0.9394 -4.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4662 0.2921 -2.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5809 0.3448 -1.2992 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7517 1.8071 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8564 -0.3609 -0.9289 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8528 -1.6920 -1.4111 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0548 -0.4616 0.5574 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4923 -0.8787 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1561 -1.5674 1.0713 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8672 -1.4336 2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 -2.4930 3.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 -0.4386 3.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 0.6684 2.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 0.6253 1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -0.5995 1.4410 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2098 -0.9442 2.6843 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 -2.1845 3.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 -0.0670 0.5417 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6268 -0.9892 0.8341 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2167 -2.4043 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 -0.7821 0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1194 -0.7162 -0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 0.3650 1.0630 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1496 1.6381 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 0.2831 0.9338 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9105 1.2730 1.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8661 2.5705 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 -1.0257 1.4980 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3736 -1.9532 0.5037 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4136 -1.2997 -0.3847 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7846 -1.4422 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0614 0.1723 -0.4166 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5917 0.8676 -1.6436 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0815 0.7833 -1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9841 0.3583 -2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 0.2995 -0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 0.0043 -0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.8865 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 0.7121 -2.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 3.6760 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 4.5268 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0926 4.9713 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1668 3.1773 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6013 1.9190 -5.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6980 0.5516 -5.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 0.1807 -5.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0727 -0.4518 -3.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6949 -0.0417 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 2.2171 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0073 2.4070 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6478 1.9302 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7496 0.1037 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7460 -2.0728 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9138 0.4824 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1724 -0.1243 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7187 -1.9013 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6438 -0.8181 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3170 -1.6301 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7348 -2.5043 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3546 -2.7941 3.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 -3.3340 3.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 -2.0742 4.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1158 -0.4683 4.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0923 1.6942 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 1.5714 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 -1.3949 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3871 -2.5929 3.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 -2.0832 4.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 -2.9731 2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 0.9128 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -1.1999 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 -3.1847 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -2.6096 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -2.5173 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -1.7402 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 0.1021 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 0.2695 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 2.2252 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4001 1.3829 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 2.2565 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 3.1602 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0715 2.9865 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 2.9721 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9949 -1.5155 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6006 -0.8450 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9311 -2.7403 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7002 -2.5020 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4391 -1.7563 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 -2.3984 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5879 -1.5791 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9695 -0.6546 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5022 0.6116 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 1.9579 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4196 -0.0938 -2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5962 0.7975 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 1.6751 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2350 1.0992 -3.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3777 -0.6079 -3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8697 0.3478 -2.8667 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 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 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 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 38 40 1 0 0 0 0 37 41 1 0 0 0 0 23 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 3 1 0 0 0 0 41 30 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 4 48 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 1 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 9 56 1 0 0 0 0 10 57 1 6 0 0 0 11 58 1 0 0 0 0 12 59 1 1 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 13 62 1 0 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 16 65 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 17 68 1 0 0 0 0 18 69 1 0 0 0 0 19 70 1 0 0 0 0 20 71 1 6 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 23 75 1 1 0 0 0 24 76 1 1 0 0 0 25 77 1 0 0 0 0 25 78 1 0 0 0 0 25 79 1 0 0 0 0 26 80 1 1 0 0 0 27 81 1 0 0 0 0 28 82 1 1 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 32 86 1 0 0 0 0 32 87 1 0 0 0 0 32 88 1 0 0 0 0 33 89 1 0 0 0 0 33 90 1 0 0 0 0 34 91 1 0 0 0 0 34 92 1 0 0 0 0 35 93 1 6 0 0 0 36 94 1 0 0 0 0 36 95 1 0 0 0 0 36 96 1 0 0 0 0 37 97 1 1 0 0 0 38 98 1 1 0 0 0 39 99 1 0 0 0 0 39100 1 0 0 0 0 39101 1 0 0 0 0 40102 1 0 0 0 0 40103 1 0 0 0 0 40104 1 0 0 0 0 M END > <DATABASE_ID> NP0015241 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1(OC([H])([H])[H])O[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H60O8/c1-21(2)33-24(5)16-17-36(42-12,44-33)28(9)32(38)27(8)34-29(40-10)15-13-14-22(3)18-25(6)31(37)26(7)19-23(4)20-30(41-11)35(39)43-34/h13-15,19-21,24-29,31-34,37-38H,16-18H2,1-12H3/b15-13-,22-14-,23-19-,30-20+/t24-,25-,26+,27-,28-,29-,31-,32+,33+,34+,36+/m0/s1 > <INCHI_KEY> HZCRBHGKBVMGBU-FHTHNWCRSA-N > <FORMULA> C36H60O8 > <MOLECULAR_WEIGHT> 620.868 > <EXACT_MASS> 620.428818892 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 104 > <JCHEM_AVERAGE_POLARIZABILITY> 71.38153297535709 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3E,5Z,7R,8S,9S,11Z,13Z,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,5S,6R)-2-methoxy-5-methyl-6-(propan-2-yl)oxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one > <ALOGPS_LOGP> 5.48 > <JCHEM_LOGP> 6.703560384666667 > <ALOGPS_LOGS> -5.48 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.719033268394956 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.455976452738792 > <JCHEM_PKA_STRONGEST_BASIC> -0.7342948456669788 > <JCHEM_POLAR_SURFACE_AREA> 103.68 > <JCHEM_REFRACTIVITY> 178.27630000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.04e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (3E,5Z,7R,8S,9S,11Z,13Z,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,5S,6R)-6-isopropyl-2-methoxy-5-methyloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0015241 (21-deoxybafilomycin A2)RDKit 3D 104105 0 0 0 0 0 0 0 0999 V2000 -1.7946 4.1216 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 3.2589 -1.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 2.0111 -2.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 2.1152 -2.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6564 1.1086 -3.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7136 0.9394 -4.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4662 0.2921 -2.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5809 0.3448 -1.2992 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7517 1.8071 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8564 -0.3609 -0.9289 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8528 -1.6920 -1.4111 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0548 -0.4616 0.5574 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4923 -0.8787 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1561 -1.5674 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8672 -1.4336 2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 -2.4930 3.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 -0.4386 3.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 0.6684 2.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 0.6253 1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -0.5995 1.4410 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2098 -0.9442 2.6843 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 -2.1845 3.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 -0.0670 0.5417 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6268 -0.9892 0.8341 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2167 -2.4043 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 -0.7821 0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1194 -0.7162 -0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 0.3650 1.0630 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1496 1.6381 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 0.2831 0.9338 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9105 1.2730 1.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8661 2.5705 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 -1.0257 1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3736 -1.9532 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4136 -1.2997 -0.3847 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7846 -1.4422 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0614 0.1723 -0.4166 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5917 0.8676 -1.6436 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0815 0.7833 -1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9841 0.3583 -2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 0.2995 -0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 0.0043 -0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.8865 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 0.7121 -2.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 3.6760 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 4.5268 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0926 4.9713 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1668 3.1773 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6013 1.9190 -5.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6980 0.5516 -5.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 0.1807 -5.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0727 -0.4518 -3.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6949 -0.0417 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 2.2171 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0073 2.4070 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6478 1.9302 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7496 0.1037 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7460 -2.0728 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9138 0.4824 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1724 -0.1243 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7187 -1.9013 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6438 -0.8181 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3170 -1.6301 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7348 -2.5043 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3546 -2.7941 3.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 -3.3340 3.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 -2.0742 4.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1158 -0.4683 4.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0923 1.6942 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 1.5714 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 -1.3949 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3871 -2.5929 3.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 -2.0832 4.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 -2.9731 2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 0.9128 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -1.1999 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 -3.1847 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -2.6096 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -2.5173 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -1.7402 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 0.1021 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 0.2695 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 2.2252 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4001 1.3829 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 2.2565 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 3.1602 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0715 2.9865 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 2.9721 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9949 -1.5155 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6006 -0.8450 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9311 -2.7403 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7002 -2.5020 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4391 -1.7563 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 -2.3984 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5879 -1.5791 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9695 -0.6546 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5022 0.6116 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 1.9579 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4196 -0.0938 -2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5962 0.7975 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 1.6751 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2350 1.0992 -3.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3777 -0.6079 -3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8697 0.3478 -2.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 1 31 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 37 41 1 0 23 42 1 0 42 43 1 0 43 44 2 0 43 3 1 0 41 30 1 0 1 45 1 0 1 46 1 0 1 47 1 0 4 48 1 0 6 49 1 0 6 50 1 0 6 51 1 0 7 52 1 0 8 53 1 1 9 54 1 0 9 55 1 0 9 56 1 0 10 57 1 6 11 58 1 0 12 59 1 1 13 60 1 0 13 61 1 0 13 62 1 0 14 63 1 0 14 64 1 0 16 65 1 0 16 66 1 0 16 67 1 0 17 68 1 0 18 69 1 0 19 70 1 0 20 71 1 6 22 72 1 0 22 73 1 0 22 74 1 0 23 75 1 1 24 76 1 1 25 77 1 0 25 78 1 0 25 79 1 0 26 80 1 1 27 81 1 0 28 82 1 1 29 83 1 0 29 84 1 0 29 85 1 0 32 86 1 0 32 87 1 0 32 88 1 0 33 89 1 0 33 90 1 0 34 91 1 0 34 92 1 0 35 93 1 6 36 94 1 0 36 95 1 0 36 96 1 0 37 97 1 1 38 98 1 1 39 99 1 0 39100 1 0 39101 1 0 40102 1 0 40103 1 0 40104 1 0 M END PDB for NP0015241 (21-deoxybafilomycin A2)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 -1.795 4.122 -0.914 0.00 0.00 C+0 HETATM 2 O UNK 0 -1.106 3.259 -1.781 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.673 2.011 -2.209 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.801 2.115 -2.875 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.656 1.109 -3.458 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.714 0.939 -4.977 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.466 0.292 -2.805 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.581 0.345 -1.299 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.752 1.807 -0.871 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.856 -0.361 -0.929 0.00 0.00 C+0 HETATM 11 O UNK 0 -5.853 -1.692 -1.411 0.00 0.00 O+0 HETATM 12 C UNK 0 -6.055 -0.462 0.557 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.492 -0.879 0.824 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.156 -1.567 1.071 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.867 -1.434 2.506 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.360 -2.493 3.464 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.193 -0.439 3.040 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.625 0.668 2.351 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.522 0.625 1.640 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.676 -0.600 1.441 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.210 -0.944 2.684 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.348 -2.184 3.175 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.485 -0.067 0.542 0.00 0.00 C+0 HETATM 24 C UNK 0 0.627 -0.989 0.834 0.00 0.00 C+0 HETATM 25 C UNK 0 0.217 -2.404 0.342 0.00 0.00 C+0 HETATM 26 C UNK 0 2.033 -0.782 0.432 0.00 0.00 C+0 HETATM 27 O UNK 0 2.119 -0.716 -0.960 0.00 0.00 O+0 HETATM 28 C UNK 0 2.785 0.365 1.063 0.00 0.00 C+0 HETATM 29 C UNK 0 2.150 1.638 0.633 0.00 0.00 C+0 HETATM 30 C UNK 0 4.263 0.283 0.934 0.00 0.00 C+0 HETATM 31 O UNK 0 4.910 1.273 1.567 0.00 0.00 O+0 HETATM 32 C UNK 0 4.866 2.571 1.339 0.00 0.00 C+0 HETATM 33 C UNK 0 4.783 -1.026 1.498 0.00 0.00 C+0 HETATM 34 C UNK 0 5.374 -1.953 0.504 0.00 0.00 C+0 HETATM 35 C UNK 0 6.414 -1.300 -0.385 0.00 0.00 C+0 HETATM 36 C UNK 0 7.785 -1.442 0.271 0.00 0.00 C+0 HETATM 37 C UNK 0 6.061 0.172 -0.417 0.00 0.00 C+0 HETATM 38 C UNK 0 6.592 0.868 -1.644 0.00 0.00 C+0 HETATM 39 C UNK 0 8.082 0.783 -1.729 0.00 0.00 C+0 HETATM 40 C UNK 0 5.984 0.358 -2.910 0.00 0.00 C+0 HETATM 41 O UNK 0 4.656 0.300 -0.427 0.00 0.00 O+0 HETATM 42 O UNK 0 -0.950 0.004 -0.771 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.843 0.887 -1.807 0.00 0.00 C+0 HETATM 44 O UNK 0 0.208 0.712 -2.622 0.00 0.00 O+0 HETATM 45 H UNK 0 -2.034 3.676 0.063 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.726 4.527 -1.382 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.093 4.971 -0.708 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.167 3.177 -3.085 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.601 1.919 -5.477 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.698 0.552 -5.289 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.974 0.181 -5.295 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.073 -0.452 -3.353 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.695 -0.042 -0.830 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.893 2.217 -0.354 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.007 2.407 -1.801 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.648 1.930 -0.236 0.00 0.00 H+0 HETATM 57 H UNK 0 -6.750 0.104 -1.363 0.00 0.00 H+0 HETATM 58 H UNK 0 -6.746 -2.073 -1.257 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.914 0.482 1.085 0.00 0.00 H+0 HETATM 60 H UNK 0 -8.172 -0.124 0.382 0.00 0.00 H+0 HETATM 61 H UNK 0 -7.719 -1.901 0.520 0.00 0.00 H+0 HETATM 62 H UNK 0 -7.644 -0.818 1.940 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.317 -1.630 0.396 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.735 -2.504 0.936 0.00 0.00 H+0 HETATM 65 H UNK 0 -6.355 -2.794 3.041 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.658 -3.334 3.396 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.508 -2.074 4.458 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.116 -0.468 4.153 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.092 1.694 2.412 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.203 1.571 1.159 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.122 -1.395 0.930 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.387 -2.593 3.255 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.088 -2.083 4.309 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.634 -2.973 2.877 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.304 0.913 1.039 0.00 0.00 H+0 HETATM 76 H UNK 0 0.628 -1.200 1.988 0.00 0.00 H+0 HETATM 77 H UNK 0 0.770 -3.185 0.943 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.824 -2.610 0.371 0.00 0.00 H+0 HETATM 79 H UNK 0 0.681 -2.517 -0.684 0.00 0.00 H+0 HETATM 80 H UNK 0 2.598 -1.740 0.660 0.00 0.00 H+0 HETATM 81 H UNK 0 2.521 0.102 -1.303 0.00 0.00 H+0 HETATM 82 H UNK 0 2.565 0.270 2.172 0.00 0.00 H+0 HETATM 83 H UNK 0 1.628 2.225 1.367 0.00 0.00 H+0 HETATM 84 H UNK 0 1.400 1.383 -0.184 0.00 0.00 H+0 HETATM 85 H UNK 0 2.873 2.256 -0.020 0.00 0.00 H+0 HETATM 86 H UNK 0 5.601 3.160 2.019 0.00 0.00 H+0 HETATM 87 H UNK 0 5.072 2.986 0.358 0.00 0.00 H+0 HETATM 88 H UNK 0 3.900 2.972 1.812 0.00 0.00 H+0 HETATM 89 H UNK 0 3.995 -1.516 2.058 0.00 0.00 H+0 HETATM 90 H UNK 0 5.601 -0.845 2.267 0.00 0.00 H+0 HETATM 91 H UNK 0 5.931 -2.740 1.093 0.00 0.00 H+0 HETATM 92 H UNK 0 4.700 -2.502 -0.147 0.00 0.00 H+0 HETATM 93 H UNK 0 6.439 -1.756 -1.375 0.00 0.00 H+0 HETATM 94 H UNK 0 7.747 -2.398 0.868 0.00 0.00 H+0 HETATM 95 H UNK 0 8.588 -1.579 -0.449 0.00 0.00 H+0 HETATM 96 H UNK 0 7.970 -0.655 1.035 0.00 0.00 H+0 HETATM 97 H UNK 0 6.502 0.612 0.502 0.00 0.00 H+0 HETATM 98 H UNK 0 6.323 1.958 -1.576 0.00 0.00 H+0 HETATM 99 H UNK 0 8.420 -0.094 -2.325 0.00 0.00 H+0 HETATM 100 H UNK 0 8.596 0.798 -0.762 0.00 0.00 H+0 HETATM 101 H UNK 0 8.492 1.675 -2.290 0.00 0.00 H+0 HETATM 102 H UNK 0 6.235 1.099 -3.718 0.00 0.00 H+0 HETATM 103 H UNK 0 6.378 -0.608 -3.247 0.00 0.00 H+0 HETATM 104 H UNK 0 4.870 0.348 -2.867 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 CONECT 3 2 4 43 CONECT 4 3 5 48 CONECT 5 4 6 7 CONECT 6 5 49 50 51 CONECT 7 5 8 52 CONECT 8 7 9 10 53 CONECT 9 8 54 55 56 CONECT 10 8 11 12 57 CONECT 11 10 58 CONECT 12 10 13 14 59 CONECT 13 12 60 61 62 CONECT 14 12 15 63 64 CONECT 15 14 16 17 CONECT 16 15 65 66 67 CONECT 17 15 18 68 CONECT 18 17 19 69 CONECT 19 18 20 70 CONECT 20 19 21 23 71 CONECT 21 20 22 CONECT 22 21 72 73 74 CONECT 23 20 24 42 75 CONECT 24 23 25 26 76 CONECT 25 24 77 78 79 CONECT 26 24 27 28 80 CONECT 27 26 81 CONECT 28 26 29 30 82 CONECT 29 28 83 84 85 CONECT 30 28 31 33 41 CONECT 31 30 32 CONECT 32 31 86 87 88 CONECT 33 30 34 89 90 CONECT 34 33 35 91 92 CONECT 35 34 36 37 93 CONECT 36 35 94 95 96 CONECT 37 35 38 41 97 CONECT 38 37 39 40 98 CONECT 39 38 99 100 101 CONECT 40 38 102 103 104 CONECT 41 37 30 CONECT 42 23 43 CONECT 43 42 44 3 CONECT 44 43 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 4 CONECT 49 6 CONECT 50 6 CONECT 51 6 CONECT 52 7 CONECT 53 8 CONECT 54 9 CONECT 55 9 CONECT 56 9 CONECT 57 10 CONECT 58 11 CONECT 59 12 CONECT 60 13 CONECT 61 13 CONECT 62 13 CONECT 63 14 CONECT 64 14 CONECT 65 16 CONECT 66 16 CONECT 67 16 CONECT 68 17 CONECT 69 18 CONECT 70 19 CONECT 71 20 CONECT 72 22 CONECT 73 22 CONECT 74 22 CONECT 75 23 CONECT 76 24 CONECT 77 25 CONECT 78 25 CONECT 79 25 CONECT 80 26 CONECT 81 27 CONECT 82 28 CONECT 83 29 CONECT 84 29 CONECT 85 29 CONECT 86 32 CONECT 87 32 CONECT 88 32 CONECT 89 33 CONECT 90 33 CONECT 91 34 CONECT 92 34 CONECT 93 35 CONECT 94 36 CONECT 95 36 CONECT 96 36 CONECT 97 37 CONECT 98 38 CONECT 99 39 CONECT 100 39 CONECT 101 39 CONECT 102 40 CONECT 103 40 CONECT 104 40 MASTER 0 0 0 0 0 0 0 0 104 0 210 0 END SMILES for NP0015241 (21-deoxybafilomycin A2)[H]O[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1(OC([H])([H])[H])O[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H] INCHI for NP0015241 (21-deoxybafilomycin A2)InChI=1S/C36H60O8/c1-21(2)33-24(5)16-17-36(42-12,44-33)28(9)32(38)27(8)34-29(40-10)15-13-14-22(3)18-25(6)31(37)26(7)19-23(4)20-30(41-11)35(39)43-34/h13-15,19-21,24-29,31-34,37-38H,16-18H2,1-12H3/b15-13-,22-14-,23-19-,30-20+/t24-,25-,26+,27-,28-,29-,31-,32+,33+,34+,36+/m0/s1 3D Structure for NP0015241 (21-deoxybafilomycin A2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H60O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 620.8680 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 620.42882 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3E,5Z,7R,8S,9S,11Z,13Z,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,5S,6R)-2-methoxy-5-methyl-6-(propan-2-yl)oxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3E,5Z,7R,8S,9S,11Z,13Z,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,5S,6R)-6-isopropyl-2-methoxy-5-methyloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@H]1\C=C/C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(\C)/C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@]1(CC[C@H](C)[C@H](O1)C(C)C)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H60O8/c1-21(2)33-24(5)16-17-36(42-12,44-33)28(9)32(38)27(8)34-29(40-10)15-13-14-22(3)18-25(6)31(37)26(7)19-23(4)20-30(41-11)35(39)43-34/h13-15,19-21,24-29,31-34,37-38H,16-18H2,1-12H3/b15-13-,22-14-,23-19-,30-20+/t24-,25-,26+,27-,28-,29-,31-,32+,33+,34+,36+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HZCRBHGKBVMGBU-FHTHNWCRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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