Mrv1652304282211222D 23 23 0 0 1 0 999 V2000 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 1 0 0 0 10 11 1 0 0 0 0 11 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 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 13 21 1 1 0 0 0 12 22 1 1 0 0 0 12 23 1 1 0 0 0 M END > NP0065103 > NP-MRD > C\C(CC[C@@H](O)[C@@](C)(O)CC[C@@H]1C(=C)CCCC1(C)C)=C/CO > InChI=1S/C20H36O3/c1-15(11-14-21)8-9-18(22)20(5,23)13-10-17-16(2)7-6-12-19(17,3)4/h11,17-18,21-23H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18-,20+/m1/s1 > IHNSIOSAGOBQIP-PGHZQYBFSA-N > C20H36O3 > 324.505 > 324.266445019 > 3 > 59 > 39.143804478064965 > 1 > 3 > 0 > 1 > (2E,6R,7S)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnon-2-ene-1,6,7-triol > 3.82 > 3.457042900666666 > -3.63 > 0 > 1 > 0 > 15.116203516464115 > 13.730492597407814 > -2.2170448612776434 > 60.69 > 97.15489999999998 > 8 > 1 > 7.56e-02 g/l > (2E,6R,7S)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnon-2-ene-1,6,7-triol > 0 > NP0065103 > Trixagotriol $$$$