56984336 -OEChem-03282404462D 87 87 0 1 0 0 0 0 0999 V2000 6.3301 -4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 6.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 6.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -4.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -2.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -5.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5263 7.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5263 6.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 7.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 6.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -5.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -3.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -4.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -5.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 6.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 8.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 8.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 7.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 9.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 5.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 5.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 5.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 8.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 5.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -8.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 0 0 0 1 52 1 0 0 0 0 2 11 2 0 0 0 0 3 23 1 0 0 0 0 3 38 1 0 0 0 0 4 30 1 0 0 0 0 4 87 1 0 0 0 0 5 30 2 0 0 0 0 6 38 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 6 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 6 0 0 0 9 42 1 0 0 0 0 10 15 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 14 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 16 1 6 0 0 0 14 17 1 0 0 0 0 14 51 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 3 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 20 2 3 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 30 1 0 0 0 0 19 60 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 21 32 1 1 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 1 0 0 0 22 35 1 0 0 0 0 22 62 1 0 0 0 0 23 31 1 1 0 0 0 23 63 1 0 0 0 0 24 27 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 27 2 3 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 28 29 2 3 0 0 0 28 71 1 0 0 0 0 29 34 1 0 0 0 0 29 36 1 0 0 0 0 31 34 2 3 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 80 1 0 0 0 0 35 37 2 0 0 0 0 35 79 1 0 0 0 0 36 39 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 38 1 0 0 0 0 37 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 M END > 56984336 > 1 > 1020 > 6 > 2 > 15 > AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgCIAqDSCAAAAAAgAAAICAEAAEgIFBYAIQACUAAE4AAIsYOIiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (5S,6R,7S,9R,15R)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxo-nonadeca-2,10,12,16,18-pentaenoic acid > (5S,6R,7S,9R,15R)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid > (5S,6R,7S,9R,15R)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid > (5S,6R,7S,9R,15R)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid > (5S,6R,7S,9R,15R)-17-ethyl-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxidanylidene-2,3-dihydropyran-2-yl]-6-oxidanyl-8-oxidanylidene-nonadeca-2,10,12,16,18-pentaenoic acid > (5S,6R,7S,9R,15R)-17-ethyl-6-hydroxy-8-keto-19-[(2S,3S)-6-keto-3-methyl-2,3-dihydropyran-2-yl]-3,5,7,9,11,15-hexamethyl-nonadeca-2,10,12,16,18-pentaenoic acid > InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/t22-,24+,25-,26+,27-,29+,33-/m1/s1 > YACHGFWEQXFSBS-PNKVMDAHSA-N > 7.9 > 540.34508925 > C33H48O6 > 540.7 > CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=CC1C(C=CC(=O)O1)C > CCC(=C[C@H](C)CC=CC(=C[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)CC(=CC(=O)O)C)O)C)C=C[C@H]1[C@H](C=CC(=O)O1)C > 101 > 540.34508925 > 0 > 39 > 7 > 0 > 0 > 5 > 0 > 1 > -1 > 1 5 255 > 7 1 6 14 16 6 15 19 1 17 20 1 21 32 5 22 33 5 23 31 5 25 27 1 28 29 1 31 34 1 8 12 6 9 13 6 $$$$