Mrv1652306242119523D 38 37 0 0 0 0 999 V2000 -3.4947 2.3648 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2625 1.1532 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 0.8924 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2967 -0.1981 -0.2023 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7282 1.9340 -0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0059 -0.1866 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9986 -0.4487 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 0.6881 1.2426 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0985 0.8696 0.6905 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 -0.3106 0.8579 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3663 -0.0598 0.2440 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1885 -1.3112 0.4474 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5739 -1.1683 -0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3702 -0.0455 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 -2.3959 -0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 -1.3811 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 -2.5418 -0.6194 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4893 -1.2803 -1.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 3.0096 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 2.9775 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3568 2.0142 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 -1.4788 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1371 0.3956 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8692 1.6158 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 1.7860 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 1.0284 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -1.2402 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 -0.4187 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 0.2338 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8852 0.7441 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 -1.6546 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 -2.1220 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 -0.9988 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 -0.2162 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 -0.1010 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 0.9214 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -2.2824 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3252 -0.7877 -2.7551 H 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 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 1 0 0 0 0 13 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 5 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 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 6 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > NP0014047 > NP-MRD > [H]OC(=O)C(=C([H])[H])C(=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H])\C(=O)O[H] > InChI=1S/C13H20O5/c1-9(14)7-5-3-4-6-8-11(13(17)18)10(2)12(15)16/h8-9,14H,2-7H2,1H3,(H,15,16)(H,17,18)/b11-8+/t9-/m1/s1 > RBLYAPNDAMIDCY-DHZHZOJOSA-N > C13H20O5 > 256.298 > 256.131073744 > 5 > 38 > 27.593473155751717 > 1 > 3 > 0 > 1 > (2E)-2-[(7R)-7-hydroxyoctylidene]-3-methylidenebutanedioic acid > 1.75 > 2.0935070590000002 > -2.89 > 0 > 0 > -2 > 4.753997592688635 > 3.983564264521422 > -1.625230341770346 > 94.83 > 67.3188 > 9 > 1 > 3.32e-01 g/l > (2E)-2-[(7R)-7-hydroxyoctylidene]-3-methylidenebutanedioic acid > 0 > NP0014047 > Tricladic acid A $$$$