16061289 -OEChem-05102405382D 97 97 0 1 0 0 0 0 0999 V2000 2.1340 -10.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -10.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 10.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8660 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -7.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7583 10.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7583 8.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -10.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -10.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -10.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -8.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -7.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -7.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -8.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -6.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -10.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -8.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -7.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -7.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1803 9.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7817 9.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2953 10.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4483 11.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2214 10.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2214 8.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0683 8.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2953 9.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9292 7.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 10.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9893 8.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0823 5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9292 5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7023 6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1233 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2573 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3913 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3503 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9703 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5252 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4651 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6182 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2382 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 1 0 0 0 1 54 1 0 0 0 0 2 11 2 0 0 0 0 3 19 1 0 0 0 0 3 74 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 44 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 12 53 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 15 1 0 0 0 0 14 58 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 17 18 1 0 0 0 0 17 62 1 0 0 0 0 18 21 2 0 0 0 0 18 63 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 25 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 26 2 0 0 0 0 24 73 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 75 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 31 33 1 0 0 0 0 31 83 1 0 0 0 0 32 34 2 0 0 0 0 32 84 1 0 0 0 0 33 35 2 0 0 0 0 33 85 1 0 0 0 0 34 37 1 0 0 0 0 34 86 1 0 0 0 0 35 36 1 0 0 0 0 35 87 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 38 2 0 0 0 0 37 88 1 0 0 0 0 38 41 1 0 0 0 0 38 43 1 0 0 0 0 39 42 1 0 0 0 0 39 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 41 42 2 0 0 0 0 41 93 1 0 0 0 0 42 94 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 M END > 16061289 > 1 > 1340 > 3 > 2 > 13 > AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADlSggAICAAAAAgCIAqBSAAAAAAAgAAAICAEAAEgIEBYAAQAAQAAE4AAIgQOIiMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (5R)-5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethyl-pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one > (5R)-5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethyl-1-cyclohex-2-enone > (5R)-5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one > (5R)-5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one > (5R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethyl-24-oxidanyl-pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethyl-5-oxidanyl-cyclohex-2-en-1-one > (5R)-5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethyl-pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one > InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t38-/m1/s1 > GJFBHWJTMDTLNX-UWCSZFODSA-N > 11.1 > 582.40729558 > C40H54O3 > 582.9 > CC1=C(C(C(CC1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)C)C > CC1=C(C([C@@H](CC1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)O)/C)/C > 57.5 > 582.40729558 > 0 > 43 > 1 > 0 > 11 > 0 > 0 > 1 > -1 > 1 5 255 > 5 1 5 $$$$