70680238 -OEChem-05042415262D 93 92 0 1 0 0 0 0 0999 V2000 4.5981 -2.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 2.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8564 2.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1244 2.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7224 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5885 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3923 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5885 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.4050 0.0000 C 0 0 0 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 19.3205 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5874 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2364 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4764 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5044 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7444 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9685 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2085 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 2.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 2.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 6 0 0 0 1 82 1 0 0 0 0 9 2 1 6 0 0 0 2 54 1 0 0 0 0 3 13 2 0 0 0 0 22 4 1 6 0 0 0 4 83 1 0 0 0 0 5 37 1 0 0 0 0 5 92 1 0 0 0 0 6 40 1 0 0 0 0 6 93 1 0 0 0 0 7 37 2 0 0 0 0 8 40 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 6 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 6 0 0 0 11 44 1 0 0 0 0 12 17 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 19 1 6 0 0 0 16 20 1 0 0 0 0 16 53 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 6 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 25 2 0 0 0 0 20 59 1 0 0 0 0 21 27 1 0 0 0 0 21 60 1 0 0 0 0 22 28 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 37 1 0 0 0 0 24 65 1 0 0 0 0 25 31 1 0 0 0 0 25 35 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 40 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 33 2 0 0 0 0 28 71 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 29 38 1 1 0 0 0 29 72 1 0 0 0 0 30 36 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 36 2 0 0 0 0 31 75 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 32 39 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 41 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 M END > 70680238 > 1 > 1010 > 8 > 5 > 19 > AAADcfB8OABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAADRSkwAKCCAAAAgSIAqDSCAAAAAAgAAAICAEAAEgIFBYAAQAAUAAEoAAIkQOI7MTOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20S,21R,22R)-17-ethyl-6,20-dihydroxy-3,5,7,9,11,15,21-heptamethyl-8-oxo-22-sulfanyl-tetracosa-2,10,12,16,18-pentaenedioic acid > (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20S,21R,22R)-17-ethyl-6,20-dihydroxy-22-mercapto-3,5,7,9,11,15,21-heptamethyl-8-oxotetracosa-2,10,12,16,18-pentaenedioic acid > (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20S,21R,22R)-17-ethyl-6,20-dihydroxy-3,5,7,9,11,15,21-heptamethyl-8-oxo-22-sulfanyltetracosa-2,10,12,16,18-pentaenedioic acid > (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20S,21R,22R)-17-ethyl-6,20-dihydroxy-3,5,7,9,11,15,21-heptamethyl-8-oxo-22-sulfanyltetracosa-2,10,12,16,18-pentaenedioic acid > (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20S,21R,22R)-17-ethyl-3,5,7,9,11,15,21-heptamethyl-6,20-bis(oxidanyl)-8-oxidanylidene-22-sulfanyl-tetracosa-2,10,12,16,18-pentaenedioic acid > (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20S,21R,22R)-17-ethyl-6,20-dihydroxy-8-keto-22-mercapto-3,5,7,9,11,15,21-heptamethyl-tetracosa-2,10,12,16,18-pentaenedioic acid > InChI=1S/C33H52O7S/c1-9-27(13-14-28(34)25(7)29(41)19-31(37)38)17-21(3)12-10-11-20(2)15-23(5)32(39)26(8)33(40)24(6)16-22(4)18-30(35)36/h10-11,13-15,17-18,21,23-26,28-29,33-34,40-41H,9,12,16,19H2,1-8H3,(H,35,36)(H,37,38)/b11-10+,14-13+,20-15+,22-18+,27-17-/t21-,23-,24+,25-,26-,28+,29-,33-/m1/s1 > XWXHCUUELXBXRL-BEXQPMMLSA-N > 7 > 592.34337517 > C33H52O7S > 592.8 > CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=CC(C(C)C(CC(=O)O)S)O > 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]([C@@H](C)[C@@H](CC(=O)O)S)O > 133 > 592.34337517 > 0 > 41 > 8 > 0 > 5 > 0 > 0 > 1 > -1 > 1 5 255 > 21 1 6 10 14 6 11 15 6 16 19 6 18 26 6 9 2 6 29 38 5 22 4 6 $$$$