Mrv1652306192119193D 66 68 0 0 0 0 999 V2000 0.4722 -0.6198 -1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2176 0.2113 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 1.7196 -1.0437 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4101 2.0944 -2.3996 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 3.4905 -2.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 2.1681 -0.6903 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6390 1.7888 0.7474 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7407 2.5284 1.6137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 3.7292 2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 4.3470 2.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 4.2389 1.8107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4995 0.2435 1.0722 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6353 -0.4962 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 0.0999 2.6370 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9779 0.7030 2.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0222 1.5930 4.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 2.1048 4.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 1.9429 4.6829 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 -1.3239 3.2192 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0165 -1.4652 4.5670 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4317 -1.0107 4.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 0.0369 5.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 -1.4751 3.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -2.5661 2.8002 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4618 -3.4778 3.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -4.0256 1.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 -4.9164 1.8621 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1868 -3.4113 0.7441 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1289 -3.2474 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6367 -2.1122 1.3482 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6160 -1.0787 1.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2634 -1.7268 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 -2.6034 0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0644 -0.2228 0.5953 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6457 -0.2430 -2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 -1.7013 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8818 2.1901 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 3.8286 -2.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0071 1.7440 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 3.2561 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 2.0971 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 4.6313 2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 5.2411 3.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 3.6437 3.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 -0.4875 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6079 -0.0308 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7219 -1.5410 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 0.6605 3.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4489 2.8017 5.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7319 2.6345 3.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0952 1.2731 4.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7923 -1.6204 3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 -2.0660 2.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0604 -2.5134 4.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5907 -0.9074 5.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7993 0.2807 5.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1955 0.9630 5.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 -0.3198 6.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 -1.0514 3.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4767 -3.1537 2.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3825 -4.1061 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 -2.6965 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 -2.7291 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4231 -4.2283 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 -0.8503 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 0.3106 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 26 25 1 0 0 0 0 24 25 1 0 0 0 0 32 34 1 0 0 0 0 2 1 2 3 0 0 0 34 12 1 0 0 0 0 32 33 2 0 0 0 0 12 14 1 0 0 0 0 26 27 2 0 0 0 0 14 19 1 0 0 0 0 21 22 1 0 0 0 0 19 20 1 0 0 0 0 12 13 1 6 0 0 0 14 15 1 0 0 0 0 20 21 1 0 0 0 0 28 29 1 0 0 0 0 6 3 1 0 0 0 0 30 31 1 1 0 0 0 21 23 2 0 0 0 0 34 66 1 1 0 0 0 24 23 1 0 0 0 0 7 8 1 0 0 0 0 24 30 1 0 0 0 0 15 16 1 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 3 2 1 0 0 0 0 16 18 2 0 0 0 0 2 34 1 0 0 0 0 8 9 1 0 0 0 0 12 7 1 0 0 0 0 9 10 1 0 0 0 0 30 32 1 0 0 0 0 9 11 2 0 0 0 0 30 28 1 0 0 0 0 3 4 1 0 0 0 0 28 26 1 0 0 0 0 4 5 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 3 37 1 1 0 0 0 7 41 1 1 0 0 0 14 48 1 1 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 6 0 0 0 28 61 1 6 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 31 65 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 5 38 1 0 0 0 0 M END > NP0025124 > NP-MRD > [H]OO[C@]1([H])C(=C([H])[H])[C@]2([H])C(=O)[C@@]3(O[H])[C@@]([H])(OC(=O)[C@]3([H])C([H])([H])[H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C1([H])[H] > InChI=1S/C24H32O10/c1-11-7-8-17(31-14(4)25)23(6)18(32-15(5)26)10-16(34-30)12(2)20(23)21(27)24(29)13(3)22(28)33-19(24)9-11/h9,13,16-20,29-30H,2,7-8,10H2,1,3-6H3/b11-9-/t13-,16-,17-,18-,19-,20+,23-,24-/m0/s1 > JVKRVRSDGKJIHG-YACSDUSDSA-N > C24H32O10 > 480.51 > 480.19954723 > 7 > 66 > 47.991797046958254 > 1 > 2 > 0 > 0 > (1S,3S,4R,7S,8Z,12S,13S,14S,16S)-14-(acetyloxy)-16-hydroperoxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-2,5-dioxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-12-yl acetate > 1.38 > 1.4174540493333339 > -2.98 > 0 > 3 > 0 > 11.614023788970432 > 9.507685322668559 > -4.23748203938418 > 145.66 > 116.06089999999999 > 5 > 1 > 4.98e-01 g/l > (1S,3S,4R,7S,8Z,12S,13S,14S,16S)-14-(acetyloxy)-16-hydroperoxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-2,5-dioxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-12-yl acetate > 0 > NP0025124 > briarenolide B $$$$