Mrv1652306202101473D 71 76 0 0 0 0 999 V2000 -2.9641 4.2178 1.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 3.3735 0.8716 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 3.0867 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3968 3.5136 1.7753 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 2.2115 -0.2351 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2087 1.1327 0.2442 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5874 -0.0865 0.3409 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 -1.2041 -0.0882 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0162 -2.3795 0.8920 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2577 -3.3011 0.9440 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1435 -2.9933 2.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 -4.8396 0.9259 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4541 -5.4349 2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 -5.3581 2.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 -6.0360 3.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 -6.5315 4.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 -6.1686 3.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 -5.5051 0.2647 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5938 -4.4813 -0.7353 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5231 -3.8965 -1.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 -3.1373 -0.3530 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5830 -1.7446 -0.7828 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7660 -1.7215 -2.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8929 -1.6012 -0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 -0.4284 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3617 -0.3903 1.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0919 0.8208 -0.6151 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8089 1.5337 -0.1206 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9157 3.0864 -0.3493 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3608 3.4990 -1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8868 3.7269 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 3.6986 -0.1344 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4925 0.7784 -0.6057 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2014 0.9471 -2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 -0.7024 -0.1583 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0387 4.3714 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4667 5.1917 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7995 3.7418 2.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 1.7500 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 2.8875 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5312 1.3271 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 -1.4990 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8746 -2.9380 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2282 -2.0090 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -3.1126 3.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 -3.6545 2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 -1.9772 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0522 -4.9838 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 -4.8659 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5403 -6.2461 4.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2196 -6.4997 3.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -6.4497 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 -5.7005 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 -4.6107 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 -2.5796 -2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3294 -0.8678 -2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8074 -1.7632 -2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 1.4836 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0952 0.6460 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7998 1.4182 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 3.1472 -2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3659 3.1434 -2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 4.5923 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 3.4071 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5937 3.4864 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8572 4.8207 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 3.7661 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 0.2671 -2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 0.7841 -2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8636 1.9562 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 -0.6053 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 22 21 1 0 0 0 0 6 5 1 0 0 0 0 29 32 1 1 0 0 0 10 9 1 0 0 0 0 21 20 1 6 0 0 0 19 20 1 0 0 0 0 10 21 1 0 0 0 0 22 23 1 6 0 0 0 33 34 1 6 0 0 0 22 24 1 0 0 0 0 12 13 1 0 0 0 0 35 22 1 0 0 0 0 10 11 1 1 0 0 0 28 27 1 0 0 0 0 35 71 1 1 0 0 0 33 35 1 0 0 0 0 29 30 1 0 0 0 0 13 17 2 0 0 0 0 21 19 1 0 0 0 0 19 18 1 0 0 0 0 18 12 1 0 0 0 0 12 10 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 15 14 2 0 0 0 0 14 13 1 0 0 0 0 28 29 1 0 0 0 0 35 8 1 0 0 0 0 24 25 1 0 0 0 0 29 31 1 0 0 0 0 27 25 1 0 0 0 0 25 26 2 0 0 0 0 8 7 1 0 0 0 0 5 3 1 0 0 0 0 6 7 1 0 0 0 0 3 2 1 0 0 0 0 33 6 1 0 0 0 0 2 1 1 0 0 0 0 33 28 1 0 0 0 0 3 4 2 0 0 0 0 28 60 1 1 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 19 54 1 6 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 12 48 1 6 0 0 0 8 42 1 6 0 0 0 6 41 1 1 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 32 67 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 17 51 1 0 0 0 0 15 50 1 0 0 0 0 14 49 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 M END > NP0033162 > NP-MRD > [H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C(=O)O[C@]2(C([H])([H])[H])[C@]3([H])[C@]([H])(O[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@@]13C([H])([H])[H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C3=C([H])OC([H])=C3[H])C([H])([H])[C@@]3([H])O[C@@]213 > InChI=1S/C27H36O8/c1-23(2,30)17-10-21(29)35-26(5)22-16(33-18(25(17,22)4)11-20(28)31-6)12-24(3)15(14-7-8-32-13-14)9-19-27(24,26)34-19/h7-8,13,15-19,22,30H,9-12H2,1-6H3/t15-,16+,17-,18+,19+,22+,24-,25+,26+,27+/m0/s1 > UFZHJXOBYWWVDW-BRNZXJLNSA-N > C27H36O8 > 488.577 > 488.241018119 > 5 > 71 > 51.838599682450536 > 1 > 1 > 0 > 0 > methyl 2-[(1R,2S,4R,6R,7S,9R,11R,12S,13R,17S)-6-(furan-3-yl)-13-(2-hydroxypropan-2-yl)-1,7,12-trimethyl-15-oxo-3,10,16-trioxapentacyclo[7.7.1.0^{2,4}.0^{2,7}.0^{12,17}]heptadecan-11-yl]acetate > 3.67 > 1.928430002333333 > -4.02 > 0 > 6 > 0 > 15.025771861948062 > -2.7705579972800427 > 107.73 > 122.50070000000002 > 5 > 1 > 4.66e-02 g/l > methyl [(1R,2S,4R,6R,7S,9R,11R,12S,13R,17S)-6-(furan-3-yl)-13-(2-hydroxypropan-2-yl)-1,7,12-trimethyl-15-oxo-3,10,16-trioxapentacyclo[7.7.1.0^{2,4}.0^{2,7}.0^{12,17}]heptadecan-11-yl]acetate > 0 > NP0033162 > toonaciliatin D $$$$