Mrv1652306242117273D 68 70 0 0 0 0 999 V2000 1.0966 -0.2267 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 -0.6162 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 -0.0869 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 0.9202 -0.7395 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9801 0.5154 -1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 0.5683 -2.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2243 1.0181 -3.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4497 0.1899 -3.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4758 -0.2649 -2.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6763 -0.6385 -2.7901 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2276 -0.3200 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9707 0.0763 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7158 -0.0212 1.0190 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9633 0.2142 1.8283 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6144 0.0148 3.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9257 -0.7534 1.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2599 -0.7579 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3909 -1.1255 -0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 -1.6534 -0.2983 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5231 -1.1748 0.1434 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9043 0.1033 -0.5616 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9069 -0.1842 -1.9458 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 0.4611 -0.2107 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6569 1.7049 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5142 0.8052 1.2383 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5467 -0.1745 1.7402 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0009 -0.8767 0.5074 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4199 -0.6131 0.1106 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3369 -1.1019 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7246 0.8025 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6934 -1.4508 -0.9939 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1262 -0.6068 -0.5092 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 -0.5381 2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -0.7908 1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 0.8670 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 -0.4215 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 1.7990 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6218 1.3834 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 1.0813 -4.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6927 0.2138 -4.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5061 -0.9716 -2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8699 0.5501 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4414 -1.1073 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 1.2236 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5128 0.0147 3.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9800 0.8512 3.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0015 -0.9681 3.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 -2.6025 0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 -1.8836 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2685 -1.9436 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 -1.1083 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 0.9548 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 -1.1405 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7146 2.2552 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2211 1.4483 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2522 2.4243 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5621 0.7195 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8560 1.8628 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 -0.8615 2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3762 0.3395 2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9342 -1.9831 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3800 -1.2195 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2760 -0.3538 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9451 -2.0722 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4884 0.9843 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2915 1.5356 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8459 0.9252 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3979 -1.0215 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 19 1 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 21 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 6 0 0 0 27 32 1 0 0 0 0 12 5 1 0 0 0 0 32 23 1 0 0 0 0 17 11 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 10 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 1 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 6 0 0 0 22 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 1 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 M END > NP0016198 > NP-MRD > [H]OC1=C([H])C(O[H])=C(C2=C1C(=O)O[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]1(O[C@@]([H])(C([H])([H])C1([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > InChI=1S/C25H36O7/c1-14(7-9-20(28)25(5)11-10-21(32-25)24(3,4)30)6-8-16-17-12-15(2)31-23(29)22(17)19(27)13-18(16)26/h6,13,15,20-21,26-28,30H,7-12H2,1-5H3/b14-6+/t15-,20-,21+,25+/m1/s1 > LOGCDVOTLLOBOP-FVYZGOSKSA-N > C25H36O7 > 448.556 > 448.246103499 > 6 > 68 > 49.11440143826286 > 1 > 4 > 0 > 1 > (3R)-6,8-dihydroxy-5-[(2E,6R)-6-hydroxy-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-en-1-yl]-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one > 3.29 > 4.282830898 > -4.49 > 1 > 3 > 0 > 10.317632862652049 > 8.329119097569949 > -3.0939741248413055 > 116.45 > 122.72959999999999 > 7 > 1 > 1.45e-02 g/l > (3R)-6,8-dihydroxy-5-[(2E,6R)-6-hydroxy-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-en-1-yl]-3-methyl-3,4-dihydro-2-benzopyran-1-one > 0 > NP0016198 > Verruculide B3 $$$$