CDK 1029232202 73 80 0 0 0 0 0 0 0 0999 V2000 4.2869 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 2 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 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 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2869 -1.2375 0.0000 C 0 0 1 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 3.5723 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.6500 0.0000 O 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 5.7158 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2872 -1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 -0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0698 -2.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8464 -2.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6512 0.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9461 -1.6040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1731 1.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6653 -2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7583 -1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9320 1.3257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6774 1.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1967 -3.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5509 -1.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2957 -0.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2897 -2.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5783 2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7543 1.2593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0089 -2.8661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9160 -3.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5782 -0.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4711 -0.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8024 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0470 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4516 0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2230 1.9383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5534 1.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5404 -3.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2613 0.0567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8693 2.6836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9935 1.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0453 1.8718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3379 3.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5140 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4155 1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9843 4.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 3.2962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4529 4.7869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6290 3.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0993 5.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2753 4.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5680 6.2112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7439 5.3995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3902 6.1448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2143 6.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5663 5.3330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8589 6.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9199 4.5877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7422 4.5213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4513 3.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0959 3.7759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8049 3.1634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6273 3.0970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9183 3.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3363 2.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9810 2.3517 0.0000 O 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 4 2 1 0 0 0 0 5 4 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 1 0 0 0 5 8 1 1 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 1 0 0 0 10 14 1 6 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 2 3 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 24 21 1 1 0 0 0 23 25 2 3 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 28 25 1 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 1 0 0 0 35 28 1 0 0 0 0 36 30 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 32 39 2 0 0 0 0 32 40 1 0 0 0 0 34 41 2 0 0 0 0 35 42 1 0 0 0 0 43 35 1 0 0 0 0 35 44 1 6 0 0 0 36 45 1 6 0 0 0 38 46 2 0 0 0 0 47 41 1 1 0 0 0 42 48 1 0 0 0 0 43 49 1 6 0 0 0 50 47 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 1 0 0 0 50 53 1 6 0 0 0 54 50 1 0 0 0 0 55 53 1 1 0 0 0 54 56 1 6 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 59 57 1 0 0 0 0 60 58 1 0 0 0 0 61 59 1 0 0 0 0 59 62 1 1 0 0 0 60 63 1 6 0 0 0 61 64 1 6 0 0 0 65 63 1 1 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 68 66 1 0 0 0 0 69 67 1 0 0 0 0 70 68 1 0 0 0 0 68 71 1 1 0 0 0 69 72 1 6 0 0 0 70 73 1 6 0 0 0 10 12 1 0 0 0 0 33 36 1 0 0 0 0 38 40 1 0 0 0 0 40 42 2 3 0 0 0 43 47 1 0 0 0 0 51 54 1 0 0 0 0 60 61 1 0 0 0 0 69 70 1 0 0 0 0 M CHG 1 2 1 M CHG 1 3 -1 M END > CHEBI:203431 > Lobophorin F > 2 > methyl N-[(2S,3S,4R,6R)-6-[[(3S,6S,13R,16R,17R,18R,20R,21S,22R)-17-[(2S,4R,5S,6S)-4-[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-23-hydroxy-3,4,8,12,18,20,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]carbamate > C54H78N2O17 > 1027.215 > 1026.53005 > 0 > O=[N+]([O-])[C@]1([C@H](NC(=O)OC)[C@@H](O[C@H](C1)OC2C(=C[C@@H]3C=C([C@@H](C)CC34OC(=O)C(C4=O)=C([C@]5([C@@H](C(=CC2)C)C=C[C@H]6[C@H](O[C@H]7O[C@H]([C@H](O)[C@@H](C7)O[C@H]8O[C@H]([C@H](O)[C@@H](C8)O)C)C)[C@H](C)C[C@H]([C@H]56)C)C)O)C)C)C)C > InChI=1S/C54H78N2O17/c1-24-13-16-37(70-41-23-52(10,56(64)65)47(32(9)69-41)55-51(63)66-12)26(3)19-33-18-25(2)29(6)22-54(33)49(61)42(50(62)73-54)48(60)53(11)35(24)15-14-34-43(53)27(4)17-28(5)46(34)72-40-21-38(45(59)31(8)68-40)71-39-20-36(57)44(58)30(7)67-39/h13-15,18-19,27-41,43-47,57-60H,16-17,20-23H2,1-12H3,(H,55,63)/t27-,28-,29+,30+,31+,32+,33+,34-,35-,36-,37?,38-,39-,40-,41+,43+,44+,45+,46-,47-,52-,53+,54?/m1/s1 > MVMHAFZCUXRAAA-TZKIJQPBSA-N $$$$