Mrv1652306242119523D 38 37 0 0 0 0 999 V2000 -3.6751 1.6754 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 0.4676 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0419 -0.0010 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2388 -1.1522 0.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8729 1.0169 0.7782 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 -0.8636 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 -1.1727 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 -0.0783 1.5309 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1355 0.4025 0.7808 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1893 -0.6277 0.5185 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2756 0.1281 -0.2709 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4431 -0.7447 -0.6088 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4781 0.0079 -1.4193 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0111 1.2044 -0.7067 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6171 0.9271 0.5014 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5616 -1.9381 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 -3.0568 -0.5401 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7198 -1.6821 -1.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8436 2.4701 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5792 2.1698 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3415 1.4497 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 -2.1638 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -0.4451 2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 0.7634 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 1.2712 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 0.8532 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 -1.4265 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -1.0772 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 0.5558 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 1.0129 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8900 -1.0973 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 -1.6406 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3491 -0.6610 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 0.3247 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8520 1.6087 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 2.0036 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5775 1.1210 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 -1.6055 -2.3089 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 14 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 0 0 0 0 13 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 > NP0014049 > 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])([H])C([H])([H])O[H])\C(=O)O[H] > InChI=1S/C13H20O5/c1-10(12(15)16)11(13(17)18)8-6-4-2-3-5-7-9-14/h8,14H,1-7,9H2,(H,15,16)(H,17,18)/b11-8+ > CDMKEGLENKKMCC-DHZHZOJOSA-N > C13H20O5 > 256.298 > 256.131073744 > 5 > 38 > 27.652492822918084 > 1 > 3 > 0 > 1 > (2E)-2-(8-hydroxyoctylidene)-3-methylidenebutanedioic acid > 1.73 > 2.121500699333333 > -3.01 > 0 > 0 > -2 > 4.845312790803803 > 4.091442071051783 > -1.9922597678957072 > 94.83 > 67.501 > 10 > 1 > 2.51e-01 g/l > (2E)-2-(8-hydroxyoctylidene)-3-methylidenebutanedioic acid > 0 > NP0014049 > Tricladic acid C $$$$