6436291 -OEChem-05042401332D 87 87 0 1 0 0 0 0 0999 V2000 14.1244 -2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9904 -1.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2583 -1.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8564 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7224 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 1.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5874 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6104 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3704 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8783 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6383 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3424 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1024 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 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 1 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 1 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 1 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 0 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 0 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 6 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 6 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 0 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 0 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 0 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 > 6436291 > 1 > 1020 > 6 > 2 > 15 > AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgCIAqDSCAAAAAAgAAAICAEAAEgIFBYAIQACUAAE4AAIsYOIiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2R,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxo-nonadeca-2,10,12,16,18-pentaenoic acid > (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2R,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid > (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2R,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid > (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2R,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid > (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-3,5,7,9,11,15-hexamethyl-19-[(2R,3S)-3-methyl-6-oxidanylidene-2,3-dihydropyran-2-yl]-6-oxidanyl-8-oxidanylidene-nonadeca-2,10,12,16,18-pentaenoic acid > (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-8-keto-19-[(2R,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)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29-,33-/m1/s1 > YACHGFWEQXFSBS-NRQIOVFOSA-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 > CC/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C/[C@@H]1[C@H](C=CC(=O)O1)C > 101 > 540.34508925 > 0 > 39 > 7 > 0 > 5 > 0 > 0 > 1 > -1 > 1 5 255 > 7 1 5 14 16 5 21 32 6 22 33 5 23 31 6 8 12 5 9 13 5 $$$$