Mrv1652306242105353D 27 26 0 0 0 0 999 V2000 4.6000 -0.8926 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 -1.3854 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 -2.5239 -0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 -0.5919 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0879 0.6098 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9614 1.5384 0.1789 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3150 1.1141 -0.4060 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0657 0.0134 0.2772 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3199 -0.2937 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4711 -0.1582 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7482 -0.4335 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8199 -0.8234 -1.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9098 -0.2661 0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 -0.8855 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5149 -1.4669 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8524 0.1693 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 -0.9709 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 0.9323 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 2.4413 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8258 1.9800 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 2.0226 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 0.8202 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3595 0.3106 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 -0.9332 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3282 -0.6242 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 0.1769 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4640 -1.0901 0.4847 H 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 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > NP0022459 > NP-MRD > [H]OC(=O)C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C(=O)C([H])([H])[H] > InChI=1S/C10H14O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h5-8H,2-4H2,1H3,(H,12,13)/b7-5+,8-6+ > LAJQVVQFOJEDEP-KQQUZDAGSA-N > C10H14O3 > 182.219 > 182.094294311 > 3 > 27 > 20.10305963601113 > 1 > 1 > 0 > 1 > (2E,7E)-9-oxodeca-2,7-dienoic acid > 2.12 > 2.1496328596666667 > -2.49 > 0 > 0 > -1 > 19.851346459956396 > 4.566058666285721 > -4.569179344942965 > 54.370000000000005 > 52.279700000000005 > 6 > 1 > 5.89e-01 g/l > (2E,7E)-9-oxodeca-2,7-dienoic acid > 0 > NP0022459 > 4-deoxovermiculic acid $$$$