Ketcher 05011515552D 1 1.00000 0.00000 0 155158 0 1 0 999 V2000 -0.8661 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 3.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8657 5.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 5.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 4.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 6.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 6.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 5.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 6.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 6.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 2.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 2.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 1.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 4.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 5.9999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 5.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 5.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 4.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 5.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 2.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3299 3.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4638 5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4638 6.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0618 5.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1958 5.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3297 6.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 -0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3462 -2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 -1.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3299 -0.4861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -2.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 -0.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 1.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 1.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 0.5280 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.9158 1.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0783 -2.4719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9320 -0.9650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5420 -2.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8102 -2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9402 -1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2742 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4040 -1.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0061 -2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1360 -1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6000 -1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7382 -2.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8681 -1.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4701 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3320 -1.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2020 -2.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6722 -1.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6641 -0.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2325 -4.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8184 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0864 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2244 -3.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5502 -3.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6884 -3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2823 -3.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4202 -3.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8843 -3.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0142 -3.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1523 -3.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7463 -3.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6163 -3.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4782 -3.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9564 -3.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9645 -4.9647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3543 -3.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4522 -5.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0623 -3.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3303 -3.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4603 -4.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -3.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9243 -4.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -3.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6562 -4.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1202 -4.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2582 -3.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3881 -4.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9902 -3.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 -4.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 -3.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 -1.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -1.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 -2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0623 -2.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5264 -2.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7944 -2.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3922 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2584 -2.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1243 -1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 -2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 -3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 -0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2582 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3922 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1243 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8563 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2082 1.9930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7941 0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2001 0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5262 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6642 0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2581 0.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3961 0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8601 0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9901 0.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1282 0.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7220 0.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5922 0.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4540 0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9323 0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 2.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1151 1 6 0 0 2 1 1 0 0 0 2119 1 1 0 0 2 3 1 0 0 0 3 7 1 6 0 0 3 4 1 0 0 0 4 8 1 1 0 0 1 5 1 0 0 0 5 9 1 1 0 0 5 6 1 0 0 0 4 6 1 0 0 0 7103 1 0 0 0 50 8 1 0 0 0 9 23 1 0 0 0 24 10 1 0 0 0 12 10 1 0 0 0 24 11 1 0 0 0 28 11 1 0 0 0 12 13 1 1 0 0 14 12 1 0 0 0 30 13 1 6 0 0 14 16 1 1 0 0 28 14 1 0 0 0 28 15 1 0 0 0 15 17 1 0 0 0 15 18 1 6 0 0 17 20 1 0 0 0 30 19 1 0 0 0 19 21 1 0 0 0 19 22 2 0 0 0 24 23 1 6 0 0 24 26 1 0 0 0 26 25 1 0 0 0 26 27 2 0 0 0 28 29 1 6 0 0 30 32 1 0 0 0 30 31 1 0 0 0 38 31 1 0 0 0 33 32 1 0 0 0 33 36 1 1 0 0 34 33 1 0 0 0 38 34 1 0 0 0 34 37 1 1 0 0 35 38 1 0 0 0 35 42 1 1 0 0 35 41 1 0 0 0 38 39 1 6 0 0 41 40 1 0 0 0 43 50 1 1 0 0 43 44 1 0 0 0 43 48 1 0 0 0 44 45 1 0 0 0 44 49 1 6 0 0 45 46 1 0 0 0 45 89 1 1 0 0 47 46 1 0 0 0 46 56 1 6 0 0 48 47 1 0 0 0 47 51 1 6 0 0 51 54 1 0 0 0 54 52 2 0 0 0 54 53 1 0 0 0 54 55 1 0 0 0 56 60 1 0 0 0 60 57 2 0 0 0 62 58 1 0 0 0 58 71 1 0 0 0 71 59 1 0 0 0 59 60 1 0 0 0 64 61 1 0 0 0 61 62 1 0 0 0 63 64 1 0 0 0 67 63 1 0 0 0 68 65 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 69 68 1 0 0 0 69 70 1 0 0 0 71 72 1 6 0 0 76 73 2 0 0 0 78 74 1 0 0 0 74 87 1 0 0 0 87 75 1 0 0 0 75 76 1 0 0 0 89 76 1 0 0 0 80 77 1 0 0 0 77 78 1 0 0 0 79 80 1 0 0 0 83 79 1 0 0 0 84 81 1 0 0 0 81 82 1 0 0 0 82 83 1 0 0 0 85 84 1 0 0 0 85 86 1 0 0 0 87 88 1 1 0 0 93 90 2 0 0 0 95 91 1 0 0 0 91102 1 0 0 0 102 92 1 0 0 0 92 93 1 0 0 0 118 93 1 0 0 0 97 94 1 0 0 0 94 95 1 0 0 0 96 97 1 0 0 0 100 96 1 0 0 0 101 98 1 0 0 0 98 99 1 0 0 0 99100 1 0 0 0 103104 2 0 0 0 105103 1 0 0 0 117105 1 0 0 0 108106 1 0 0 0 106117 1 0 0 0 110107 1 0 0 0 107108 1 0 0 0 109110 1 0 0 0 113109 1 0 0 0 114111 1 0 0 0 111112 1 0 0 0 112113 1 0 0 0 115114 1 0 0 0 115116 1 0 0 0 117118 1 6 0 0 119120 1 0 0 0 120121 2 0 0 0 122120 1 0 0 0 134122 1 0 0 0 125123 1 0 0 0 123134 1 0 0 0 127124 1 0 0 0 124125 1 0 0 0 126127 1 0 0 0 130126 1 0 0 0 131128 1 0 0 0 128129 1 0 0 0 129130 1 0 0 0 132131 1 0 0 0 132133 1 0 0 0 134135 1 1 0 0 135139 1 0 0 0 139136 2 0 0 0 141137 1 0 0 0 137150 1 0 0 0 150138 1 0 0 0 138139 1 0 0 0 143140 1 0 0 0 140141 1 0 0 0 142143 1 0 0 0 146142 1 0 0 0 147144 1 0 0 0 144145 1 0 0 0 145146 1 0 0 0 148147 1 0 0 0 148149 1 0 0 0 151154 1 0 0 0 154152 2 0 0 0 154153 1 0 0 0 154155 1 0 0 0 M END > CHEBI:27963 > (Kdo)2-lipid A (E. coli) > 3 > CHEBI:4476; CHEBI:23656 > KDO2-lipid (A); Di[3-deoxy-D-manno-octulosonyl]-lipid A; (Kdo)2-lipid A > 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose > C110H202N2O39P2 > 2238.71840 > 2237.33600 > 0 > CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O > InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1 > DIXUKJUHGLIZGU-OIPVZEHTSA-N > 8896076 > C06026 > LMSL02000001 $$$$