5368397 -OEChem-05042412592D 96 97 0 1 0 0 0 0 0999 V2000 11.6603 10.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -10.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 9.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -9.2500 0.0000 O 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 3.0000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 8.7500 0.0000 C 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 11.6603 7.2500 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 11.6603 9.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8660 -9.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.5263 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0263 6.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -6.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 8.7500 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 11.6603 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 5.7500 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 10.7942 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 4.2500 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 9.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.7500 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 9.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.2500 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 8.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1369 8.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7383 9.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -8.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -9.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 9.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -9.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 7.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1463 7.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 8.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4893 6.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3363 6.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5632 7.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -7.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -6.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -6.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -7.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6182 7.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3913 6.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2382 6.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -7.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -6.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -6.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 10.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -10.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2573 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3503 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9703 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3913 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4651 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5252 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6182 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4651 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2382 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 71 1 0 0 0 0 2 12 1 0 0 0 0 2 72 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 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 12 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 17 2 0 0 0 0 9 21 1 0 0 0 0 10 18 2 0 0 0 0 10 22 1 0 0 0 0 11 19 1 0 0 0 0 11 49 1 0 0 0 0 12 20 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 21 25 2 0 0 0 0 21 63 1 0 0 0 0 22 26 2 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 27 1 0 0 0 0 25 73 1 0 0 0 0 26 28 1 0 0 0 0 26 74 1 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 33 1 0 0 0 0 31 81 1 0 0 0 0 32 34 1 0 0 0 0 32 82 1 0 0 0 0 33 35 2 0 0 0 0 33 83 1 0 0 0 0 34 36 2 0 0 0 0 34 84 1 0 0 0 0 35 37 1 0 0 0 0 35 85 1 0 0 0 0 36 38 1 0 0 0 0 36 86 1 0 0 0 0 37 39 1 0 0 0 0 37 41 2 0 0 0 0 38 40 1 0 0 0 0 38 42 2 0 0 0 0 39 87 1 0 0 0 0 39 88 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 43 1 0 0 0 0 41 93 1 0 0 0 0 42 44 1 0 0 0 0 42 94 1 0 0 0 0 43 44 2 0 0 0 0 43 95 1 0 0 0 0 44 96 1 0 0 0 0 M END > 5368397 > 1 > 1340 > 4 > 2 > 10 > AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAGgAACAAADhSggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgIEBIAAQAAQAAEwAAIgQOIiMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > 6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxo-cyclohexen-1-yl)-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one > 6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxo-1-cyclohexenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-1-cyclohex-2-enone > 6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one > 6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one > 2,4,4-trimethyl-6-oxidanyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxidanyl-3-oxidanylidene-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one > 6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-3-keto-2,6,6-trimethyl-cyclohexen-1-yl)-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one > InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+ > MQZIGYBFDRPAKN-QISQUURKSA-N > 10.3 > 596.38656014 > C40H52O4 > 596.8 > CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C > CC1=C(C(CC(C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(CC2(C)C)O)C)\C)\C)/C)/C > 74.6 > 596.38656014 > 0 > 44 > 0 > 2 > 9 > 0 > 0 > 1 > -1 > 1 5 255 > 11 1 3 12 2 3 $$$$