Mrv1652306202101473D 66 72 0 0 0 0 999 V2000 -0.5144 0.0430 -3.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 -0.2890 -2.8404 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7853 0.7048 -1.6547 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2794 0.0938 -0.3375 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1288 1.1086 0.5899 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 0.7736 1.1075 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4295 1.7207 0.4200 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8759 1.3260 0.6523 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7151 2.2648 -0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 -0.1226 0.1787 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3581 -0.2126 -1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4627 -0.4909 0.7205 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2935 -1.1383 1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2044 -1.4149 2.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 -1.3464 2.1932 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4030 -0.4024 3.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1779 -1.1476 0.8002 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3035 -2.4323 0.1541 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 -0.7413 0.8226 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8988 -1.5482 1.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 -0.8143 -0.5457 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5438 -2.0968 -1.3320 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1922 -3.3268 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7134 -2.4608 -2.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 -1.7252 -2.3059 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8484 -2.3147 -1.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 -2.6201 -3.2169 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9994 -1.7924 -4.2975 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0159 -0.3527 -3.7039 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2135 0.7510 -4.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 2.0583 -4.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7287 2.7431 -5.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 1.9511 -6.6089 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9748 0.7500 -6.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 -0.6515 -4.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 1.0594 -4.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4707 -0.0159 -3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 1.6281 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 1.0311 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 -0.4513 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 0.9920 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 1.8050 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 2.7424 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1151 1.4496 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6381 2.0016 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5920 -1.2343 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2215 0.3832 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4936 0.1389 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6692 -2.3645 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9267 -0.5897 3.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9655 -2.3717 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 -2.6032 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1877 -1.4942 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 -1.1716 2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -0.2692 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1004 -4.1668 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 -3.1377 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 -3.6969 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4643 -3.2177 -2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 -3.6187 -3.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 -2.1397 -4.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 -1.8629 -5.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 -0.3115 -3.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 2.4524 -3.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 3.7452 -5.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 0.0121 -6.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 29 2 1 0 0 0 0 21 4 1 0 0 0 0 2 25 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 15 17 1 0 0 0 0 13 14 2 0 0 0 0 4 3 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 15 16 1 0 0 0 0 6 5 1 0 0 0 0 25 26 1 1 0 0 0 27 26 1 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 19 6 1 0 0 0 0 19 20 1 1 0 0 0 21 22 1 0 0 0 0 29 30 1 0 0 0 0 22 25 1 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 21 55 1 6 0 0 0 25 27 1 0 0 0 0 10 11 1 6 0 0 0 19 17 1 0 0 0 0 17 18 1 6 0 0 0 30 34 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 17 10 1 0 0 0 0 34 33 1 0 0 0 0 33 32 1 0 0 0 0 32 31 2 0 0 0 0 31 30 1 0 0 0 0 27 28 1 0 0 0 0 22 24 1 6 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 27 60 1 6 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 1 0 0 0 4 40 1 1 0 0 0 6 41 1 1 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 1 0 0 0 15 49 1 1 0 0 0 9 45 1 0 0 0 0 16 50 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 18 51 1 0 0 0 0 34 66 1 0 0 0 0 32 65 1 0 0 0 0 31 64 1 0 0 0 0 24 59 1 0 0 0 0 M END > NP0033165 > NP-MRD > [H]O[C@@]1([H])C(=O)O[C@@]2(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]3([H])O[C@]4([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]([H])(C6=C([H])OC([H])=C6[H])C([H])([H])[C@@]6([H])O[C@@]56[C@@](O[H])(C([H])([H])[H])[C@@]4([H])[C@]3(C([H])([H])[H])[C@@]12O[H] > InChI=1S/C25H32O9/c1-20-9-13-17(22(3,29)25(20)16(33-25)7-12(20)11-5-6-31-10-11)21(2)15(32-13)8-14(26)23(4)24(21,30)18(27)19(28)34-23/h5-6,10,12-18,26-27,29-30H,7-9H2,1-4H3/t12-,13+,14+,15-,16+,17+,18-,20-,21+,22+,23-,24-,25+/m0/s1 > LJYUJPUTKALHOJ-ATUOXGKOSA-N > C25H32O9 > 476.522 > 476.20463261 > 7 > 66 > 47.85965695788134 > 1 > 4 > 0 > 0 > (1S,2S,3R,4R,7S,8R,10S,12R,14S,15R,17R,19S,20R)-15-(furan-3-yl)-3,4,8,20-tetrahydroxy-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.0^{2,10}.0^{3,7}.0^{14,19}.0^{17,19}]icosan-5-one > 1.04 > -0.515857775 > -2.79 > 0 > 7 > 0 > 12.78605800517326 > 11.37244036347325 > -2.770494423899883 > 142.12 > 113.53920000000001 > 1 > 1 > 7.68e-01 g/l > (1S,2S,3R,4R,7S,8R,10S,12R,14S,15R,17R,19S,20R)-15-(furan-3-yl)-3,4,8,20-tetrahydroxy-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.0^{2,10}.0^{3,7}.0^{14,19}.0^{17,19}]icosan-5-one > 0 > NP0033165 > toonaciliatin G $$$$