Mrv1533004171504082D 20 19 0 0 0 0 999 V2000 6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 1.4289 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 2.0625 0.7145 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 0.0000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -2.1434 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 3.7125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 2.1434 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 4 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 4 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 11 18 1 0 0 0 0 6 19 1 0 0 0 0 2 20 1 0 0 0 0 M END > NP0244702 > NP-MRD > CC(C)=CCCC(C)=CCC(O)C(C)=CCOC(C)=O > InChI=1S/C17H28O3/c1-13(2)7-6-8-14(3)9-10-17(19)15(4)11-12-20-16(5)18/h7,9,11,17,19H,6,8,10,12H2,1-5H3 > HQXONOCSVSHTIU-UHFFFAOYSA-N > C17H28O3 > 280.408 > 280.203844762 > 2 > 48 > 33.59277808950442 > 1 > 1 > 0 > 1 > 4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate > 4.27 > 3.372411914333332 > -4.01 > 0 > 0 > 0 > 14.556578717222557 > -2.992752469086853 > 46.53 > 85.6517 > 9 > 1 > 2.75e-02 g/l > 4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate > 0 > NP0244702 > 4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate $$$$