Mrv1652307042107073D 79 78 0 0 0 0 999 V2000 10.0235 1.0631 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8541 0.1444 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6460 0.5647 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4436 1.9780 1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4587 -0.3642 1.1729 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8940 -0.3613 2.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5226 0.2478 0.1523 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2026 0.3598 -1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 -0.6016 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 -0.1873 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 1.2135 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 -1.0687 -0.0423 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2380 -1.3879 1.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -0.4089 -1.0521 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8331 -0.2546 -2.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 -1.1798 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4626 -0.7348 -1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5868 0.6359 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 -1.5000 -1.6377 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3441 -2.7637 -2.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6141 -1.7685 -0.4663 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9650 -2.5156 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5406 -0.6960 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9533 -0.2018 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4634 -0.7414 2.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9480 0.8993 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2580 1.3138 2.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5641 1.5087 -0.2984 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6186 2.1464 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4858 0.6298 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3089 0.3757 -2.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6684 0.0028 -0.4374 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9471 0.3998 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1638 1.3482 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9075 0.5615 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7831 2.0089 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9866 -0.8819 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.1655 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6887 2.6720 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1617 2.1905 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7529 -1.3712 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -1.1054 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2771 1.2547 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6448 -0.6372 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9782 1.1506 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4483 0.6313 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4206 -1.6159 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3499 1.2697 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 1.9562 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8401 1.4828 0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 -2.0125 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 -0.6967 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7946 0.6142 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 -0.1175 -3.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3985 -1.1949 -2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5596 0.5548 -2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 -2.1784 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0054 0.7579 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6309 0.8810 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 1.3677 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2535 -0.9817 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -2.7877 -3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2800 -2.5730 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 -1.9863 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1031 -3.0995 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 -3.3669 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9593 -0.2110 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5146 -0.3045 2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5994 -1.8170 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1889 -0.3151 2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2200 2.3490 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7211 1.7376 -2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5737 2.1492 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8983 3.2239 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5527 0.1509 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4557 -1.1081 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8316 1.4752 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4398 -0.2753 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0561 0.2135 1.1344 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 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 6 0 0 0 6 42 1 0 0 0 0 7 43 1 1 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 6 0 0 0 13 52 1 0 0 0 0 14 53 1 1 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 6 0 0 0 20 62 1 0 0 0 0 21 63 1 6 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 28 71 1 1 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 M END > NP0014502 > 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(\[H])=C(\C(=O)[C@]([H])(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > InChI=1S/C28H46O5/c1-11-16(3)25(30)17(4)13-18(5)26(31)19(6)14-20(7)27(32)21(8)15-22(9)28(33)23(10)24(29)12-2/h11,13-15,17,19,21,23,25-27,30-32H,12H2,1-10H3/b16-11+,18-13+,20-14+,22-15+/t17-,19-,21-,23-,25+,26+,27+/m0/s1 > QWFMDHKSLNZZQY-QAMBGQJBSA-N > C28H46O5 > 462.671 > 462.334524581 > 5 > 79 > 55.001514826373196 > 0 > 3 > 0 > 0 > (4S,6E,9S,10E,12S,13S,14E,16S,17S,18E)-9,13,17-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraene-3,5-dione > 4.13 > 5.491762496333335 > -4.86 > 0 > 0 > 0 > 18.772830017257004 > 9.956771435407687 > -0.65873175548468 > 94.82999999999998 > 139.3388 > 13 > 0 > 6.36e-03 g/l > (4S,6E,9S,10E,12S,13S,14E,16S,17S,18E)-9,13,17-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraene-3,5-dione > 0 > NP0014502 > Pestalpolyol G $$$$