Marvin 03021110072D 140143 0 0 1 0 999 V2000 13.6072 -6.0459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6072 -6.8708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3218 -7.2834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0362 -6.8708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3218 -5.6334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0362 -6.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3216 -8.1084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7508 -7.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3218 -4.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3220 -3.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7508 -3.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3221 -2.3334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6075 -1.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0364 -1.9209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4654 -1.9209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0365 -1.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1800 -2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4657 -1.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8931 -1.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8944 -1.9211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1787 -1.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6077 -1.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0364 -4.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0364 -3.5711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4654 -3.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7508 -3.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7508 -4.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7511 -2.3336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7511 -1.5084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8931 -2.3334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1787 -1.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8930 -3.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1785 -3.5708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4641 -3.1581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7497 -1.9206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1785 -4.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7497 -3.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4641 -2.3331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4641 -1.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3209 -1.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0353 -2.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7499 -1.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1829 -7.2777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1896 -8.1027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9073 -8.5093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.6184 -8.0910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6117 -7.2661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8939 -6.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4786 -8.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4652 -6.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3229 -6.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3095 -5.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5983 -5.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3162 -6.0227 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.0272 -5.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3363 -8.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0406 -7.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1938 -8.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7651 -8.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0473 -8.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6228 -8.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9049 -8.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0516 -8.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3339 -8.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1916 -8.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4806 -8.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7628 -8.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9095 -8.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6205 -8.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3382 -8.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4763 -8.0678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.4696 -7.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6385 -10.5658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7718 -9.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3430 -9.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6318 -9.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2005 -9.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4897 -9.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6295 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9183 -9.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7762 -9.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0583 -9.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3473 -9.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4873 -9.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2050 -9.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9161 -9.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0607 -9.7295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0674 -10.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9140 -9.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4738 -10.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3204 -9.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7494 -9.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4671 -9.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8915 -9.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6094 -9.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4627 -9.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1806 -9.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 -9.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 -9.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7517 -9.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -9.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0382 -9.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6072 -8.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6072 -9.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8928 -8.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4638 -8.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0351 -8.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7494 -8.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 -8.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3204 -8.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -8.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 -8.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8915 -8.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7483 -8.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0337 -8.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 -8.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1782 -8.5206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1782 -9.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8928 -7.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1784 -6.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1784 -6.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4638 -7.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0351 -7.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 -7.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3205 -6.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 -7.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8915 -6.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 -6.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7483 -7.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4627 -6.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 -7.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 -6.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 -7.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7495 -6.8708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7495 -6.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8928 -5.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8928 -3.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1784 -5.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8928 -4.8084 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.6074 -5.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1136 1 6 0 0 0 2 1 1 0 0 0 0 2119 1 1 0 0 0 2 3 1 0 0 0 0 3 7 1 6 0 0 0 3 4 1 0 0 0 0 4 8 1 1 0 0 0 1 5 1 0 0 0 0 5 9 1 1 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 7103 1 0 0 0 0 50 8 1 0 0 0 0 9 23 1 0 0 0 0 24 10 1 0 0 0 0 12 10 1 0 0 0 0 24 11 1 0 0 0 0 28 11 1 0 0 0 0 12 13 1 1 0 0 0 14 12 1 0 0 0 0 30 13 1 6 0 0 0 14 16 1 1 0 0 0 28 14 1 0 0 0 0 28 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 6 0 0 0 17 20 1 0 0 0 0 30 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 24 23 1 6 0 0 0 24 26 1 0 0 0 0 26 25 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 6 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 38 31 1 0 0 0 0 33 32 1 0 0 0 0 33 36 1 1 0 0 0 34 33 1 0 0 0 0 38 34 1 0 0 0 0 34 37 1 1 0 0 0 35 38 1 0 0 0 0 35 42 1 1 0 0 0 35 41 1 0 0 0 0 38 39 1 6 0 0 0 41 40 1 0 0 0 0 43 50 1 1 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 44 49 1 6 0 0 0 45 46 1 0 0 0 0 45 89 1 1 0 0 0 47 46 1 0 0 0 0 46 56 1 6 0 0 0 48 47 1 0 0 0 0 47 51 1 6 0 0 0 51 54 1 0 0 0 0 54 52 2 0 0 0 0 54 53 1 0 0 0 0 54 55 1 0 0 0 0 56 60 1 0 0 0 0 60 57 2 0 0 0 0 62 58 1 0 0 0 0 58 71 1 0 0 0 0 71 59 1 0 0 0 0 59 60 1 0 0 0 0 64 61 1 0 0 0 0 61 62 1 0 0 0 0 63 64 1 0 0 0 0 67 63 1 0 0 0 0 68 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 69 68 1 0 0 0 0 69 70 1 0 0 0 0 71 72 1 6 0 0 0 76 73 2 0 0 0 0 78 74 1 0 0 0 0 74 87 1 0 0 0 0 87 75 1 0 0 0 0 75 76 1 0 0 0 0 89 76 1 0 0 0 0 80 77 1 0 0 0 0 77 78 1 0 0 0 0 79 80 1 0 0 0 0 83 79 1 0 0 0 0 84 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 85 84 1 0 0 0 0 85 86 1 0 0 0 0 87 88 1 1 0 0 0 93 90 2 0 0 0 0 95 91 1 0 0 0 0 91102 1 0 0 0 0 102 92 1 0 0 0 0 92 93 1 0 0 0 0 118 93 1 0 0 0 0 97 94 1 0 0 0 0 94 95 1 0 0 0 0 96 97 1 0 0 0 0 100 96 1 0 0 0 0 101 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 103104 2 0 0 0 0 105103 1 0 0 0 0 117105 1 0 0 0 0 108106 1 0 0 0 0 106117 1 0 0 0 0 110107 1 0 0 0 0 107108 1 0 0 0 0 109110 1 0 0 0 0 113109 1 0 0 0 0 114111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 115114 1 0 0 0 0 115116 1 0 0 0 0 117118 1 6 0 0 0 119120 1 0 0 0 0 120121 2 0 0 0 0 122120 1 0 0 0 0 134122 1 0 0 0 0 125123 1 0 0 0 0 123134 1 0 0 0 0 127124 1 0 0 0 0 124125 1 0 0 0 0 126127 1 0 0 0 0 130126 1 0 0 0 0 131128 1 0 0 0 0 128129 1 0 0 0 0 129130 1 0 0 0 0 132131 1 0 0 0 0 132133 1 0 0 0 0 134135 1 1 0 0 0 136139 1 0 0 0 0 139137 2 0 0 0 0 139138 1 0 0 0 0 139140 1 0 0 0 0 M END > CHEBI:27422 > (KDO)2-(lauroyl)-lipid IVA > A lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional dodecanoyl group. > 3 > CHEBI:6393; CHEBI:25015; CHEBI:61554 > Lauroyl-KDO2-lipid IV(A) > 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose > C96H176N2O38P2 > 2028.36280 > 2027.13763 > 0 > [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[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]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO > InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 > JVUUYJGQIVCMIU-ZODGSCPMSA-N > C06251 > LMSL02000002 $$$$