CDK 1030232203 85 93 0 0 0 0 0 0 0 0999 V2000 4.2868 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 2.8578 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 2 0 0 0 0 0 0 0 0 0 2.8578 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 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 2.8578 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -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 5.7157 -1.2375 0.0000 C 0 0 2 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 5.4862 -0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1123 -2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8463 -2.5297 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 8.2401 -2.0703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1730 1.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2137 -1.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5392 -2.5055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9319 1.3257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6773 1.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9777 -1.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2736 -0.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4864 -0.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5656 -3.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7491 -2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5782 2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 1.2593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5098 -0.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6431 0.1091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0746 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7855 -1.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0469 2.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4515 0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2229 1.9382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5336 1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3326 -0.9865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0581 -0.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8692 2.6835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9497 1.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0452 1.8718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0317 -0.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3378 3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5139 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3989 1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9842 4.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1602 3.2962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4528 4.7868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6289 3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0992 5.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2752 4.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5679 6.2111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7438 5.3994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3901 6.1447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2142 6.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5661 5.3330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8588 6.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9198 4.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5051 7.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7421 4.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4511 3.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6828 7.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9738 8.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0958 3.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8048 3.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6272 3.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3361 2.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9808 2.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6898 1.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2212 1.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5122 1.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5749 0.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8658 0.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3972 0.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1062 -0.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6881 0.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7508 -0.4970 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 6 0 0 0 5 8 1 6 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 6 0 0 0 10 14 1 6 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 17 14 1 1 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 6 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 27 24 1 0 0 0 0 28 25 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 1 0 0 0 27 34 1 0 0 0 0 28 35 1 6 0 0 0 36 28 1 0 0 0 0 30 37 1 0 0 0 0 31 38 2 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 35 41 2 0 0 0 0 36 42 1 0 0 0 0 43 36 1 0 0 0 0 36 44 1 1 0 0 0 37 45 2 0 0 0 0 40 46 1 0 0 0 0 47 41 1 6 0 0 0 42 48 1 0 0 0 0 43 49 1 1 0 0 0 46 50 2 0 0 0 0 47 51 1 0 0 0 0 49 52 1 0 0 0 0 49 53 1 6 0 0 0 51 54 1 0 0 0 0 55 51 1 0 0 0 0 56 54 1 6 0 0 0 55 57 1 1 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 60 58 1 0 0 0 0 61 59 1 0 0 0 0 62 60 1 0 0 0 0 60 63 1 1 0 0 0 61 64 1 6 0 0 0 62 65 1 6 0 0 0 64 66 1 0 0 0 0 65 67 1 0 0 0 0 66 68 1 0 0 0 0 66 69 1 0 0 0 0 67 70 2 0 0 0 0 67 71 1 0 0 0 0 68 72 1 0 0 0 0 69 73 1 0 0 0 0 72 74 1 0 0 0 0 73 75 1 0 0 0 0 74 76 1 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 1 0 0 0 0 78 80 1 0 0 0 0 79 81 1 0 0 0 0 80 82 1 0 0 0 0 80 83 1 0 0 0 0 81 84 1 0 0 0 0 82 85 1 0 0 0 0 10 12 1 0 0 0 0 34 40 2 0 0 0 0 37 39 1 0 0 0 0 39 42 2 3 0 0 0 43 47 1 0 0 0 0 52 55 1 0 0 0 0 61 62 1 0 0 0 0 73 74 1 0 0 0 0 81 82 1 0 0 0 0 M CHG 1 2 1 M CHG 1 3 -1 M END > CHEBI:225151 > Tetrocarcin B > 2 > [(2S,3S,4R,6R)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-3-yl]oxy-6-[[(5S,6R,9S,11Z,13S,16S,18S,20S,21R,22S)-3-ormyl-5,23-dihydroxy-9-[(2R,4S,5R,6R)-5-(methoxycarbonylamino)-4,6-dimethyl-4-nitrooxan-2-yl]oxy-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy]-2-methyloxan-3-yl] acetate > C61H86N2O22 > 1199.351 > 1198.56722 > 0 > O=[N+]([O-])[C@@]1([C@@H](NC(=O)OC)[C@H](O[C@H](C1)O[C@@H]2C(=C[C@H]3C4(OC(=O)C(C4=O)=C([C@@]5([C@H](C(=CC2)C)C=C[C@@H]6C(O[C@@H]7O[C@H]([C@H](OC(=O)C)[C@@H](C7)OC8COC(C)C(C8)OC9OC(C(O)C(C9)O)C)C)[C@@H](C)C[C@@H]([C@@H]56)C)C)O)CC(C=O)=C[C@@H]3O)C)C)C > InChI=1S/C61H86N2O22/c1-27-13-16-43(82-48-24-59(10,63(73)74)54(34(8)79-48)62-58(72)75-12)28(2)18-40-41(66)19-36(25-64)23-61(40)56(70)49(57(71)85-61)55(69)60(11)39(27)15-14-38-50(60)29(3)17-30(4)52(38)84-47-22-45(53(33(7)78-47)80-35(9)65)81-37-20-44(31(5)76-26-37)83-46-21-42(67)51(68)32(6)77-46/h13-15,18-19,25,29-34,37-48,50-54,66-69H,16-17,20-24,26H2,1-12H3,(H,62,72)/b27-13-,28-18?,55-49?/t29-,30-,31?,32?,33-,34+,37?,38-,39-,40+,41-,42?,43-,44?,45+,46?,47-,48-,50+,51?,52?,53-,54-,59-,60+,61?/m0/s1 > VTKZSPDLXGUJCG-COUSUYLLSA-N $$$$