Mrv1533004251511592D 29 31 0 0 0 0 999 V2000 4.4034 1.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 2.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 2.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9834 1.6038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9901 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 -0.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9156 -0.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 -0.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 0.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 0.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 0.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 -0.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 0.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 2.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7046 2.4356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7965 3.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0405 2.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 3.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5316 4.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 3.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 3.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 3.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 2.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 2.6008 0.0000 C 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 2 4 1 0 0 0 0 4 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 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 12 1 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 15 16 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 19 1 4 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 26 1 4 0 0 0 27 28 2 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > NP0312201 > NP-MRD > CC(=O)OC1C2OC(=O)C(=C)C2CC2OC2(C)CC(OO)C=C(C)CCC=C1C > InChI=1S/C22H30O7/c1-12-7-6-8-13(2)19(26-15(4)23)20-17(14(3)21(24)27-20)10-18-22(5,28-18)11-16(9-12)29-25/h8-9,16-20,25H,3,6-7,10-11H2,1-2,4-5H3 > MPQMGJDSJYROKQ-UHFFFAOYSA-N > C22H30O7 > 406.475 > 406.199153306 > 5 > 59 > 42.66111151171624 > 1 > 1 > 0 > 1 > 7-hydroperoxy-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.0³,⁵]octadeca-8,12-dien-14-yl acetate > 3.14 > 3.0870515210000002 > -4.02 > 0 > 3 > 0 > 11.711939615581684 > -4.168910443712089 > 94.59 > 105.8446 > 3 > 1 > 3.89e-02 g/l > 7-hydroperoxy-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.0³,⁵]octadeca-8,12-dien-14-yl acetate > 0 > NP0312201 > 7-hydroperoxy-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.0³,⁵]octadeca-8,12-dien-14-yl acetate $$$$