46941606 -OEChem-04262422502D 68 70 0 1 0 0 0 0 0999 V2000 3.7809 2.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7286 4.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4484 3.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0322 -0.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5745 0.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6571 3.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4186 1.4216 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3921 2.0398 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1333 1.0739 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7606 0.4819 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0215 3.3885 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.7911 1.5310 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5123 1.8442 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1555 2.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5322 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8745 0.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7627 4.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0897 0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 2.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6571 2.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0971 1.0598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9063 2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9116 -1.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5231 1.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4890 -2.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3891 2.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 -2.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2552 1.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 -3.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1212 2.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2135 -4.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9872 1.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4597 2.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3781 1.4200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1926 0.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2830 1.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2756 0.2685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7140 -0.4909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4734 -0.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3616 4.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6023 4.9533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1638 4.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3413 2.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 3.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 2.9581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5682 4.6945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 1.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -1.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5231 0.9110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 0.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 -0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 -0.0944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 -2.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3891 2.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6802 -2.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2552 0.9110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 -3.9294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1212 2.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7056 -5.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5691 -5.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7214 -4.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6772 0.9941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5242 1.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2972 2.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 13 1 0 0 0 0 2 50 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 23 2 0 0 0 0 8 25 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 14 40 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 31 1 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 34 2 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 36 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 46941606 > 1 > 1160 > 8 > 1 > 7 > AAADcfB4PAAAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAAAAAAAAGgAACAAAD0SAgAACCAAABgCIAKDSCAIAAAAgAAAICAFAAEgIABYIAQQCQAAEoAAIgYPLzvDvgAAAAAAAAADAAAYAADAAAAAAAAAAAA== > 5-[3,7-bis[(2E,4E)-hexa-2,4-dienoyl]-6-hydroxy-4,6-dimethyl-5,8-dioxo-2-bicyclo[2.2.2]octanyl]-3,5-dimethyl-tetrahydrofuran-2,4-dione > 5-[6-hydroxy-4,6-dimethyl-5,8-dioxo-3,7-bis[(2E,4E)-1-oxohexa-2,4-dienyl]-2-bicyclo[2.2.2]octanyl]-3,5-dimethyloxolane-2,4-dione > 5-[3,7-bis[(2E,4E)-hexa-2,4-dienoyl]-6-hydroxy-4,6-dimethyl-5,8-dioxo-2-bicyclo[2.2.2]octanyl]-3,5-dimethyloxolane-2,4-dione > 5-[3,7-bis[(2E,4E)-hexa-2,4-dienoyl]-6-hydroxy-4,6-dimethyl-5,8-dioxo-2-bicyclo[2.2.2]octanyl]-3,5-dimethyloxolane-2,4-dione > 5-[3,7-bis[(2E,4E)-hexa-2,4-dienoyl]-4,6-dimethyl-6-oxidanyl-5,8-bis(oxidanylidene)-2-bicyclo[2.2.2]octanyl]-3,5-dimethyl-oxolane-2,4-dione > 5-[3,7-bis[(2E,4E)-hexa-2,4-dienoyl]-6-hydroxy-5,8-diketo-4,6-dimethyl-2-bicyclo[2.2.2]octanyl]-3,5-dimethyl-tetrahydrofuran-2,4-quinone > InChI=1S/C28H32O8/c1-7-9-11-13-16(29)18-20-21(28(6)22(31)15(3)24(33)36-28)19(17(30)14-12-10-8-2)26(4,23(18)32)25(34)27(20,5)35/h7-15,18-21,35H,1-6H3/b9-7+,10-8+,13-11+,14-12+ > VNOPMKDXPIRFHP-NOEJSRFCSA-N > 3 > 496.20971797 > C28H32O8 > 496.5 > CC=CC=CC(=O)C1C2C(C(C(C1=O)(C(=O)C2(C)O)C)C(=O)C=CC=CC)C3(C(=O)C(C(=O)O3)C)C > C/C=C/C=C/C(=O)C1C2C(C(C(C1=O)(C(=O)C2(C)O)C)C(=O)/C=C/C=C/C)C3(C(=O)C(C(=O)O3)C)C > 132 > 496.20971797 > 0 > 36 > 0 > 8 > 4 > 0 > 0 > 1 > -1 > 1 5 255 > 11 18 3 12 20 3 14 23 3 15 22 3 13 2 3 24 28 3 10 9 3 9 15 3 $$$$