Mrv1533004241508392D 25 26 0 0 0 0 999 V2000 0.3683 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 -0.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 1.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7751 -0.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 -0.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 -2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 -2.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 -2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7751 -2.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4895 -2.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4895 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -0.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7751 -0.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0828 -0.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 -1.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 -0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8347 0.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7077 0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 -0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 -0.7082 0.0000 C 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 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 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 2 0 0 0 0 10 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 17 25 1 0 0 0 0 M END > NP0171202 > NP-MRD > CC(C(O)=O)C1=C(CCC(COC=O)C1=O)C1(C)CCCC(C)(C)C1 > InChI=1S/C20H30O5/c1-13(18(23)24)16-15(7-6-14(17(16)22)10-25-12-21)20(4)9-5-8-19(2,3)11-20/h12-14H,5-11H2,1-4H3,(H,23,24) > MXRAMNMYWHQKPO-UHFFFAOYSA-N > C20H30O5 > 350.455 > 350.209324066 > 4 > 55 > 39.095978123090404 > 1 > 1 > 0 > 1 > 2-{5-[(formyloxy)methyl]-6-oxo-2-(1,3,3-trimethylcyclohexyl)cyclohex-1-en-1-yl}propanoic acid > 3.54 > 3.9355657076666666 > -4.41 > 0 > 2 > -1 > 19.146372375778625 > 4.484516545842346 > -5.797914081057154 > 80.67 > 94.4801 > 6 > 1 > 1.36e-02 g/l > 2-{5-[(formyloxy)methyl]-6-oxo-2-(1,3,3-trimethylcyclohexyl)cyclohex-1-en-1-yl}propanoic acid > 0 > NP0171202 > 2-{5-[(formyloxy)methyl]-6-oxo-2-(1,3,3-trimethylcyclohexyl)cyclohex-1-en-1-yl}propanoic acid $$$$