Mrv1652304292204182D 28 30 0 0 1 0 999 V2000 -1.8206 -1.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -1.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -1.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 -2.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -1.5133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4787 -1.3329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7345 -0.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 0.1117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7264 -0.0852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5749 -0.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5547 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 0.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 0.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2456 -0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -2.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 -2.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -3.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -2.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9618 0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 0.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 1.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 1.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5813 2.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 2.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 -2.0725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 9 11 1 6 0 0 0 5 11 1 1 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 6 21 1 0 0 0 0 15 22 1 0 0 0 0 8 23 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 6 28 1 6 0 0 0 M END > NP0081343 > NP-MRD > CC(=O)OC[C@]12CC\C=C(C)/CC\C=C(C)/C[C@](O)(O1)[C@@H]1C[C@H]2OC(=O)C1=C > InChI=1S/C22H30O6/c1-14-7-5-8-15(2)12-22(25)18-11-19(27-20(24)16(18)3)21(28-22,10-6-9-14)13-26-17(4)23/h8-9,18-19,25H,3,5-7,10-13H2,1-2,4H3/b14-9-,15-8-/t18?,19?,21-,22-/m0/s1 > KMXSIXIXRFATQL-QFOOMXCGSA-N > C22H30O6 > 390.476 > 390.204238686 > 4 > 58 > 40.67528536812536 > 1 > 1 > 0 > 1 > [(1S,3E,7Z,11S,12R,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.1^{12,16}]octadeca-3,7-dien-11-yl]methyl acetate > 3.68 > 3.2806711563333355 > -3.85 > 0 > 3 > 0 > 11.663707298249497 > -4.258094427745669 > 82.06 > 104.99159999999998 > 3 > 1 > 5.56e-02 g/l > [(1S,3E,7Z,11S,12R,16R)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.1^{12,16}]octadeca-3,7-dien-11-yl]methyl acetate > 0 > NP0081343 > (+)-Durumhemiketalolide B $$$$