Ketcher 01201709352D 1 1.00000 0.00000 0 132134 0 1 0 999 V2000 13.0656 -5.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0656 -6.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9317 -6.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9317 -4.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7978 -5.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7978 -6.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3997 -6.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4079 -7.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2779 -8.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1399 -7.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1318 -6.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2617 -6.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5460 -8.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5298 -6.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6637 -6.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1997 -4.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9318 -3.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7979 -3.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9938 -6.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 10.4714 -9.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 -9.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0074 -9.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4053 -9.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2755 -9.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 -9.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 -9.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5435 -9.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 -9.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7394 -9.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9316 -7.6172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0655 -8.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0655 -9.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1996 -7.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4675 -7.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7355 -7.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6015 -8.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0035 -7.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8693 -8.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4053 -8.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2714 -7.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1373 -8.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5393 -7.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6731 -8.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 -7.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3335 -8.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3334 -9.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1997 -6.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3336 -6.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3336 -5.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4675 -6.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7355 -6.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0035 -6.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8694 -6.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2714 -6.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 -6.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 -6.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5393 -6.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4053 -6.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 -6.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9411 -6.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 -6.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6016 -6.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6016 -5.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7234 -3.6242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -5.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8694 -5.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7315 -4.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 -5.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 -4.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 -5.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5355 -4.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -4.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 -5.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 -4.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 -5.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6606 -4.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 -5.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9994 -4.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1917 -2.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0659 -3.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1998 -3.6172 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.1998 -0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1998 -1.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3337 -2.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3337 -3.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4677 -1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6016 -2.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4677 -0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6016 -0.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3337 -0.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3337 0.8829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 6 0 0 2 1 1 0 0 0 2 88 1 1 0 0 3 2 1 0 0 0 3 71 1 6 0 0 1 4 1 0 0 0 4 17 1 1 0 0 5 4 1 0 0 0 6 5 1 0 0 0 3 6 1 0 0 0 6 15 1 1 0 0 7 14 1 1 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 13 1 6 0 0 9 10 1 0 0 0 9 57 1 1 0 0 11 10 1 0 0 0 10 24 1 6 0 0 12 11 1 0 0 0 11 19 1 6 0 0 14 15 1 0 0 0 16122 1 0 0 0 17 18 1 0 0 0 19 22 1 0 0 0 22 20 2 0 0 0 22 21 1 0 0 0 22 23 1 0 0 0 24 28 1 0 0 0 28 25 2 0 0 0 30 26 1 0 0 0 26 39 1 0 0 0 39 27 1 0 0 0 27 28 1 0 0 0 32 29 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 35 31 1 0 0 0 36 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 37 36 1 0 0 0 37 38 1 0 0 0 39 40 1 6 0 0 44 41 2 0 0 0 46 42 1 0 0 0 42 55 1 0 0 0 55 43 1 0 0 0 43 44 1 0 0 0 57 44 1 0 0 0 48 45 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 51 47 1 0 0 0 52 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 53 52 1 0 0 0 53 54 1 0 0 0 55 56 1 1 0 0 61 58 2 0 0 0 63 59 1 0 0 0 59 70 1 0 0 0 70 60 1 0 0 0 60 61 1 0 0 0 87 61 1 0 0 0 65 62 1 0 0 0 62 63 1 0 0 0 64 65 1 0 0 0 68 64 1 0 0 0 69 66 1 0 0 0 66 67 1 0 0 0 67 68 1 0 0 0 71 72 1 0 0 0 72 73 2 0 0 0 74 72 1 0 0 0 86 74 1 0 0 0 77 75 1 0 0 0 75 86 1 0 0 0 79 76 1 0 0 0 76 77 1 0 0 0 78 79 1 0 0 0 82 78 1 0 0 0 83 80 1 0 0 0 80 81 1 0 0 0 81 82 1 0 0 0 84 83 1 0 0 0 84 85 1 0 0 0 86 87 1 6 0 0 88 89 1 0 0 0 89 90 2 0 0 0 91 89 1 0 0 0 103 91 1 0 0 0 94 92 1 0 0 0 92103 1 0 0 0 96 93 1 0 0 0 93 94 1 0 0 0 95 96 1 0 0 0 99 95 1 0 0 0 100 97 1 0 0 0 97 98 1 0 0 0 98 99 1 0 0 0 101100 1 0 0 0 101102 1 0 0 0 103104 1 1 0 0 104108 1 0 0 0 108105 2 0 0 0 110106 1 0 0 0 106119 1 0 0 0 119107 1 0 0 0 107108 1 0 0 0 112109 1 0 0 0 109110 1 0 0 0 111112 1 0 0 0 115111 1 0 0 0 116113 1 0 0 0 113114 1 0 0 0 114115 1 0 0 0 117116 1 0 0 0 117118 1 0 0 0 122120 2 0 0 0 122121 1 0 0 0 122126 1 0 0 0 124123 1 0 0 0 124125 1 0 0 0 123131 1 0 0 0 131129 1 0 0 0 129127 1 0 0 0 127125 1 0 0 0 125126 1 6 0 0 127128 1 6 0 0 129130 1 1 0 0 131132 1 1 0 0 M END > CHEBI:134258 > beta-L-Ara4N-lipid A (E. coli) > A β-L-Ara4N-lipid A that is isolated from E. coli. > 3 > E. coli beta-L-Ara4N-lipid A > 4-O-[4-amino-4-deoxy-beta-L-arabinopyranosyloxy(hydroxy)phosphoryl]-2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose > C99H187N3O28P2 > 1929.499 > 1928.27764 > 0 > [C@H]1(OP(=O)(O)O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)N)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O > InChI=1S/C99H187N3O28P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(109)123-79(66-60-54-48-42-35-29-23-17-11-5)72-88(111)127-96-90(102-84(107)71-78(65-59-53-47-41-34-28-22-16-10-4)122-85(108)67-61-55-49-43-36-30-24-18-12-6)97(124-81(73-103)94(96)128-132(118,119)130-99-93(114)91(112)80(100)74-120-99)121-75-82-92(113)95(126-87(110)70-77(105)64-58-52-46-40-33-27-21-15-9-3)89(98(125-82)129-131(115,116)117)101-83(106)69-76(104)63-57-51-45-39-32-26-20-14-8-2/h76-82,89-99,103-105,112-114H,7-75,100H2,1-6H3,(H,101,106)(H,102,107)(H,118,119)(H2,115,116,117)/t76-,77-,78-,79-,80+,81-,82-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99-/m1/s1 > YMFWPVNDZMQXAY-ZHOUPIGSSA-N > 10788469 $$$$