CDK 1030232202 65 72 0 0 0 0 0 0 0 0999 V2000 10.0026 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7144 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7144 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 28 27 1 6 0 0 0 29 28 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 1 0 0 0 32 29 1 0 0 0 0 33 30 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 6 0 0 0 33 37 1 6 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 41 44 2 0 0 0 0 43 45 2 0 0 0 0 43 46 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 47 50 2 0 0 0 0 47 51 1 0 0 0 0 49 52 1 0 0 0 0 49 53 1 0 0 0 0 51 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 54 57 1 0 0 0 0 54 58 1 0 0 0 0 54 59 1 0 0 0 0 58 60 2 0 0 0 0 58 61 1 0 0 0 0 59 62 1 0 0 0 0 59 63 1 0 0 0 0 61 64 2 0 0 0 0 64 65 1 0 0 0 0 7 8 1 0 0 0 0 13 16 1 0 0 0 0 33 35 1 0 0 0 0 44 45 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 56 59 1 0 0 0 0 63 64 1 0 0 0 0 M END > CHEBI:218912 > Simocyclinone D4 > 2 > [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-(2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl)oxan-4-yl] (2E,4E,6E,8E)-10-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate > C46H43NO18 > 897.839 > 897.24801 > 0 > O=C1OC2=C(C=CC(=C2)O)C(=C1NC(=O)/C=C/C=C/C=C/C=C/C(=O)O[C@H]3[C@H](OC(=O)C)[C@H](O[C@H](C3)C4=C(O)C5=C(C(=O)C67C8(O)C(=O)C=C(C)CC8(O)CC(C7(C5O)O6)O)C=C4)C)O > InChI=1S/C46H43NO18/c1-21-16-31(50)45(60)43(59,19-21)20-32(51)44-41(57)35-27(40(56)46(44,45)65-44)15-14-25(37(35)54)29-18-30(39(22(2)61-29)62-23(3)48)63-34(53)11-9-7-5-4-6-8-10-33(52)47-36-38(55)26-13-12-24(49)17-28(26)64-42(36)58/h4-17,22,29-30,32,39,41,49,51,54-55,57,59-60H,18-20H2,1-3H3,(H,47,52)/b6-4+,7-5+,10-8+,11-9+/t22-,29-,30-,32?,39-,41?,43?,44?,45?,46?/m1/s1 > BYRCKZGAZLSMGB-BAPBEFBESA-N $$$$