Mrv1652306202101463D 63 69 0 0 0 0 999 V2000 -0.2343 3.0548 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5202 1.6814 -0.3574 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5908 1.0936 -1.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.6571 -0.3457 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4510 0.8029 0.9574 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6463 0.0223 0.8051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -0.1941 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7725 -0.9767 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8994 -1.2033 -2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9975 -1.5475 -2.9001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6673 -1.0253 -3.3610 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4494 -2.3770 -4.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9561 -0.0479 -4.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8183 0.6352 -4.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 1.5351 -5.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 0.1357 -3.8258 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3292 1.0653 -3.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 -0.4816 -2.6300 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6196 -1.5887 -2.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 0.5045 -1.4322 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4307 1.8207 -1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 0.2952 2.1845 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7732 -1.1288 2.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8688 0.6885 2.0907 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7949 -0.4807 1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 1.3314 3.4300 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8371 0.3813 4.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9921 -0.5279 5.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.1901 6.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 -0.7485 6.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 0.1995 5.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 2.3001 2.9367 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0238 2.8031 1.6187 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6398 3.1438 1.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 1.8478 1.0920 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1028 3.7167 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 3.0043 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 3.5545 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 1.1526 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 -0.3294 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 1.8460 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 -1.4275 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -3.1894 -3.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5992 -2.3502 -4.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 -2.6375 -4.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 -0.6414 -4.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 1.5669 -4.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 -1.2829 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 2.3837 -2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3998 1.6464 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6353 2.4796 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 0.7076 3.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7008 -1.3356 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 -1.2979 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8327 -0.1483 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5094 -0.9176 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 1.9618 3.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 -0.6912 5.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 -1.9611 6.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0596 0.6452 4.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 1.7888 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 3.1190 3.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 3.3168 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 26 24 1 0 0 0 0 4 5 1 0 0 0 0 24 35 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 14 15 2 0 0 0 0 5 22 1 0 0 0 0 9 10 2 0 0 0 0 5 6 1 0 0 0 0 16 17 1 0 0 0 0 6 7 1 0 0 0 0 35 34 1 1 0 0 0 33 34 1 0 0 0 0 20 4 1 0 0 0 0 2 1 1 0 0 0 0 20 7 1 0 0 0 0 20 21 1 6 0 0 0 4 2 1 0 0 0 0 26 27 1 0 0 0 0 2 35 1 0 0 0 0 22 23 1 0 0 0 0 24 22 1 0 0 0 0 24 25 1 6 0 0 0 35 33 1 0 0 0 0 4 40 1 1 0 0 0 20 18 1 0 0 0 0 11 12 1 6 0 0 0 7 8 2 0 0 0 0 18 19 1 1 0 0 0 27 31 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 18 11 1 0 0 0 0 33 32 1 0 0 0 0 31 30 1 0 0 0 0 30 29 1 0 0 0 0 29 28 2 0 0 0 0 28 27 1 0 0 0 0 32 26 1 0 0 0 0 2 3 1 6 0 0 0 22 52 1 1 0 0 0 33 63 1 6 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 26 57 1 1 0 0 0 5 41 1 1 0 0 0 8 42 1 0 0 0 0 16 46 1 6 0 0 0 17 47 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 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 23 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 19 48 1 0 0 0 0 31 60 1 0 0 0 0 29 59 1 0 0 0 0 28 58 1 0 0 0 0 3 39 1 0 0 0 0 M END > NP0033160 > NP-MRD > [H]O[C@@]1([H])C(=O)O[C@]2(C(=O)C([H])=C3O[C@@]4([H])[C@]([H])([C@]3(C([H])([H])[H])[C@@]12O[H])[C@](O[H])(C([H])([H])[H])[C@@]12O[C@]1([H])C([H])([H])[C@@]([H])(C1=C([H])OC([H])=C1[H])[C@]2(C([H])([H])[H])[C@@]4([H])O[H])C([H])([H])[H] > InChI=1S/C25H28O10/c1-20-11(10-5-6-32-9-10)7-14-25(20,34-14)22(3,30)16-15(17(20)27)33-13-8-12(26)23(4)24(31,21(13,16)2)18(28)19(29)35-23/h5-6,8-9,11,14-18,27-28,30-31H,7H2,1-4H3/t11-,14+,15-,16+,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 > ZAWCFJLPRJGSNA-SNPYWUFNSA-N > C25H28O10 > 488.489 > 488.168247102 > 8 > 63 > 47.76643056580594 > 1 > 4 > 0 > 0 > (1S,2R,3R,4R,7R,12S,13R,14R,15R,17R,19S,20R)-15-(furan-3-yl)-3,4,13,20-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}]icos-9-ene-5,8-dione > 0.88 > -0.7710436669999987 > -2.68 > 0 > 7 > 0 > 12.653212765517019 > 11.307945518264487 > -2.786211810528327 > 159.19000000000003 > 115.43809999999999 > 1 > 1 > 1.02e+00 g/l > (1S,2R,3R,4R,7R,12S,13R,14R,15R,17R,19S,20R)-15-(furan-3-yl)-3,4,13,20-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}]icos-9-ene-5,8-dione > 0 > NP0033160 > toonaciliatin A $$$$