Mrv1533004271512152D 22 21 0 0 0 0 999 V2000 6.6000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 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 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 -1.9520 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 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 4 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 14 12 1 4 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 5 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > NP0162426 > NP-MRD > CC(=O)OC(C)(CCC=C(C)C(=O)C=CC(C)(C)OO)C=C > InChI=1S/C17H26O5/c1-7-17(6,21-14(3)18)11-8-9-13(2)15(19)10-12-16(4,5)22-20/h7,9-10,12,20H,1,8,11H2,2-6H3 > BCZPLJUGHXOZHA-UHFFFAOYSA-N > C17H26O5 > 310.39 > 310.178023937 > 4 > 48 > 34.33313278140905 > 1 > 1 > 0 > 1 > 11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl acetate > 3.59 > 3.6185798999999994 > -4.34 > 0 > 0 > 0 > 11.700032121223554 > -4.2422059501768326 > 72.83000000000001 > 87.1295 > 10 > 1 > 1.41e-02 g/l > 11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl acetate > 0 > NP0162426 > 11-hydroperoxy-3,7,11-trimethyl-8-oxododeca-1,6,9-trien-3-yl acetate $$$$