Mrv1652306242107393D 30 29 0 0 0 0 999 V2000 5.0051 0.5023 -1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1574 0.8438 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9448 0.0582 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 0.3817 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8249 -0.3476 0.7125 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3719 -0.1184 2.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2362 -0.0599 -0.2931 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4509 -0.8333 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5689 -0.2344 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 1.2072 0.3580 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8155 1.6432 -0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3886 -2.2900 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 -2.9274 0.3743 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 -3.0408 -0.2145 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9258 1.0489 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8195 -0.3497 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3975 1.6923 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7097 -0.7933 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 1.2316 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 -1.4202 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 -0.5339 2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -0.5159 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4317 0.9716 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4369 -0.8737 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 1.4266 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 1.8542 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 2.7565 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8213 1.3479 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5727 1.2075 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 -3.8348 0.3943 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 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 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 1 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > NP0010623 > NP-MRD > [H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[H])\C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])=C([H])[H] > InChI=1S/C11H16O3/c1-3-5-7-10(12)8-9(6-4-2)11(13)14/h3,5-7,10,12H,1,4,8H2,2H3,(H,13,14)/b7-5+,9-6+/t10-/m1/s1 > SSSYMZDZKBTBDM-PDTNFJSOSA-N > C11H16O3 > 196.246 > 196.109944375 > 3 > 30 > 21.95707223953297 > 1 > 2 > 0 > 1 > (2E,4S,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid > 1.95 > 2.085824056666667 > -1.96 > 0 > 0 > -1 > 14.831732283594537 > 4.922468888209785 > -2.8858056668044165 > 57.53 > 57.604200000000006 > 6 > 1 > 2.17e+00 g/l > (2E,4S,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid > 0 > NP0010623 > Berkedienoic acid $$$$