Mrv1652306242119563D 64 63 0 0 0 0 999 V2000 6.2441 -3.1617 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0894 -2.2432 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 -1.2735 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7027 -1.0921 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 -0.2900 0.6617 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3495 0.9410 0.6181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 -0.3662 -0.4908 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1017 -1.7139 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 0.7751 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 1.7849 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 1.8626 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 2.8698 -0.9484 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8326 2.7538 -2.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 2.9432 -0.5088 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3814 4.0381 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 1.6784 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 1.2234 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4107 2.0883 -1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9177 -0.1909 -0.2433 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7687 -0.8864 0.1997 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9986 -0.2104 0.7346 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3054 0.3840 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3146 -1.5615 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2058 -1.7374 2.4635 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -2.6971 0.4327 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9999 -3.9427 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1832 -2.5787 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 -3.9314 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0762 -3.7516 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 -2.3734 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7885 -1.1318 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5809 -0.0870 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5157 -1.8746 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 -0.5595 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 0.8991 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5492 -0.4528 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8837 -2.5007 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 -1.6968 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3359 -1.9853 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 0.8851 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 2.4117 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 0.9482 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4225 2.5711 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 3.8741 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6467 3.5915 -2.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6388 3.4139 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 4.9548 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3103 3.9944 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 4.3842 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 0.9401 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9846 2.4528 -2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9816 2.8569 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 1.4142 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 -0.6824 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 -1.5931 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 0.4117 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3166 1.4628 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1322 0.0202 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5790 -0.0871 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0813 -2.9485 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7465 -2.4439 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3728 -3.9260 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 -4.8629 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0556 -3.9949 1.6147 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 3 4 1 0 0 0 0 3 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 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 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 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 1 0 0 0 6 35 1 0 0 0 0 7 36 1 6 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 1 0 0 0 13 45 1 0 0 0 0 14 46 1 1 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 6 0 0 0 20 55 1 0 0 0 0 21 56 1 1 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 M END > NP0014500 > NP-MRD > [H]O[C@]([H])(C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(C(\[H])=C(/C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C(\[H])=C(/C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > InChI=1S/C22H38O4/c1-9-13(3)20(24)14(4)11-15(5)21(25)16(6)12-17(7)22(26)18(8)19(23)10-2/h9,11-12,14,16,18,20-22,24-26H,10H2,1-8H3/b13-9+,15-11+,17-12+/t14-,16-,18-,20+,21+,22+/m0/s1 > DNIXQXLXMAQDFP-KDFYTODRSA-N > C22H38O4 > 366.542 > 366.277009704 > 4 > 64 > 43.75967973313062 > 1 > 3 > 0 > 1 > (4R,5S,6E,8S,9S,10E,13S,14E)-5,9,13-trihydroxy-4,6,8,10,12,14-hexamethylhexadeca-6,10,14-trien-3-one > 3.27 > 3.7783318523333334 > -3.75 > 0 > 0 > 0 > 18.732482096100643 > 14.198598738215907 > -0.8427757481186963 > 77.75999999999999 > 110.16559999999997 > 10 > 1 > 6.49e-02 g/l > (4R,5S,6E,8S,9S,10E,13S,14E)-5,9,13-trihydroxy-4,6,8,10,12,14-hexamethylhexadeca-6,10,14-trien-3-one > 0 > NP0014500 > Pestalpolyol E $$$$