Marvin 03011115112D 140143 0 0 1 0 999 V2000 13.6887 -10.9660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6887 -11.7908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4033 -12.2034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1177 -11.7908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4033 -10.5535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1177 -10.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4031 -13.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8323 -12.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4033 -9.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4035 -8.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8323 -8.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4036 -7.2534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6890 -6.8409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1179 -6.8409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5469 -6.8410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1180 -6.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2615 -7.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5472 -6.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9746 -6.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9759 -6.8412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2602 -6.0157 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.6892 -6.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1179 -9.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1179 -8.4911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5469 -8.4911 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.8323 -8.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8323 -9.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8326 -7.2536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8326 -6.4285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9746 -7.2534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2602 -6.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9745 -8.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2600 -8.4908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5456 -8.0782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8312 -6.8407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2600 -9.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 -8.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5456 -7.2532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5456 -6.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4024 -6.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1168 -7.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8314 -6.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2644 -12.1978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2711 -13.0227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9888 -13.4293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.6999 -13.0110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6932 -12.1862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9754 -11.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5601 -13.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5467 -11.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4044 -11.7678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3910 -10.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6798 -10.5362 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 19.3977 -10.9428 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.1087 -10.5246 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 19.4178 -13.4177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1221 -12.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2753 -13.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8466 -13.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1288 -12.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7043 -13.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9864 -12.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1331 -13.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4154 -12.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2731 -12.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5621 -13.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8443 -12.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9910 -13.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7020 -12.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4197 -13.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5578 -12.9878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.5511 -12.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7200 -15.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8533 -14.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4245 -14.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7133 -14.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2820 -14.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5712 -14.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7110 -14.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9998 -14.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8577 -14.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1398 -14.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4288 -14.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5688 -14.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2865 -14.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9976 -14.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1422 -14.6495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.1489 -15.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9955 -14.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5553 -15.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4019 -14.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8309 -14.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5486 -14.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9730 -14.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6909 -14.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5442 -14.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2621 -14.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -14.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 -14.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8332 -14.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 -14.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1197 -14.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6887 -13.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6887 -14.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9743 -13.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5453 -13.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1166 -13.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8309 -13.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6876 -13.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4019 -13.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5440 -13.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2586 -13.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9730 -13.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8298 -13.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1152 -13.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4009 -13.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2597 -13.4407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2597 -14.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9743 -12.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2599 -11.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2599 -10.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5453 -12.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1166 -12.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6876 -12.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4020 -11.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2586 -12.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9730 -11.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 -11.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8298 -12.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5442 -11.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4009 -12.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 -11.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 -12.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8310 -11.7908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8310 -10.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9743 -10.5535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9743 -8.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2599 -10.1410 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.9743 -9.7285 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.6889 -10.1410 0.0000 O 0 5 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 CHG 6 21 -1 25 -1 53 -1 55 -1 138 -1 140 -1 M END > CHEBI:61524 > (KDO)2-(lauroyl)-lipid IVA(6-) > A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(lauroyl)-lipid IVA; major species at pH 7.3. > 3 > lauroyl-KDO2-lipid IV (A); alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-(dodecanoyl)-lipid IV(A) (E. coli); (KDO)2-(lauroyl)-lipid IVA hexaanion > C96H170N2O38P2 > 2022.31510 > 2021.09397 > -6 > [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)/p-6/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-H > KDO2-LAUROYL-LIPID-IVA $$$$