Mrv1652304282205372D 31 31 0 0 1 0 999 V2000 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 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 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 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 0.7145 -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 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 -3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 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 11 14 1 0 0 0 0 4 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 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 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 18 24 1 6 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 1 31 1 0 0 0 0 M END > NP0058259 > NP-MRD > C\C=C(\C)C(=O)O[C@@H](CC=C(C)C)C(=C)C1=C(O)C(OC(=O)C(\C)=C/C)=C(C)C(O)=C1 > InChI=1S/C25H32O6/c1-9-15(5)24(28)30-21(12-11-14(3)4)17(7)19-13-20(26)18(8)23(22(19)27)31-25(29)16(6)10-2/h9-11,13,21,26-27H,7,12H2,1-6,8H3/b15-9-,16-10-/t21-/m0/s1 > XUBMZAWDQXOIGJ-DOVREZPQSA-N > C25H32O6 > 428.525 > 428.21988875 > 4 > 63 > 46.63327072111713 > 1 > 2 > 0 > 0 > (3S)-2-(2,5-dihydroxy-4-methyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}phenyl)-6-methylhepta-1,5-dien-3-yl (2Z)-2-methylbut-2-enoate > 5.47 > 7.586546476333334 > -4.57 > 0 > 1 > 0 > 11.811424238129524 > 9.771529079239398 > -4.372544843391414 > 93.06000000000002 > 123.98789999999998 > 10 > 0 > 1.15e-02 g/l > (3S)-2-(2,5-dihydroxy-4-methyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}phenyl)-6-methylhepta-1,5-dien-3-yl (2Z)-2-methylbut-2-enoate > 0 > NP0058259 > 3-O-Angeloylsenecioodontol $$$$