LMSL01060001 LIPID_MAPS_STRUCTURE_DATABASE 124125 0 0 0 999 V2000 5.8549 24.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3369 22.1359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 21.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 23.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 24.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6067 24.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 23.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6317 22.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 22.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 23.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 24.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 24.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5937 22.8111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 22.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 24.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 25.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3646 26.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6081 24.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1017 23.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9016 23.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 24.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 25.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 26.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 25.1710 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 24.9174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8511 24.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 26.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 22.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 21.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 20.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 19.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 19.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 18.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 17.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 16.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 16.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4811 15.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 20.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4696 22.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 20.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 19.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 18.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 17.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 17.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 16.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5112 15.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 14.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5112 14.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 13.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5112 12.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1012 11.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5508 11.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1012 10.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1126 20.1905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 9.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 8.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 21.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 21.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 20.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 19.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 18.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 18.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 17.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 16.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 15.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 14.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 14.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 13.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 12.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 11.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 20.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 21.8501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 19.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 18.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 18.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 17.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 16.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 15.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 15.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 14.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 13.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 12.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 12.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 11.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 19.6966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 10.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 9.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 21.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5447 20.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 19.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5447 18.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0903 18.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5447 17.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0903 16.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 15.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0554 15.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 14.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0554 13.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 12.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0554 11.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4753 11.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 19.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 21.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 18.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 18.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 17.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 16.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 15.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 15.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 14.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 13.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 12.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 12.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 11.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 10.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 18.9805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 9.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 9.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2801 8.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6546 7.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6836 23.6101 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.1515 22.7712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6836 24.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5143 23.0585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 12 1 0 0 0 11 5 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 1 0 0 7 1 1 6 0 0 8 2 1 6 0 0 9 3 1 1 0 0 10 4 1 6 0 0 17 23 1 0 0 0 22 16 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 1 0 0 18 6 1 1 0 0 19 13 1 6 0 0 20 14 1 1 0 0 21 15 1 6 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 15 24 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 30 38 1 0 0 0 0 28 39 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 40 54 2 0 0 0 0 38 40 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 14 28 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 59 71 1 0 0 0 0 57 72 2 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 73 85 2 0 0 0 0 71 73 1 0 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 13 57 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 90102 1 0 0 0 0 88103 2 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 104116 2 0 0 0 0 115117 1 0 0 0 0 117118 1 0 0 0 0 104102 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 2 88 1 0 0 0 0 121122 1 0 0 0 0 121123 2 0 0 0 0 121124 1 0 0 0 0 1121 1 0 0 0 0 M END > LMSL01060001 > Bordetella parapertussis lipid A > > C96H182N2O24P2 > 1809.26 > Saccharolipids [SL] > Acylaminosugars [SL01] > Hexaacylaminosugars [SL0106] > - > > DNOZLVHRWQIAIZ-KJGMJXOXSA-N > InChI=1S/C96H182N2O24P2/c1-7-13-19-25-30-35-38-40-43-48-53-59-64-70-85(102)115-78(67-62-56-50-45-33-28-22-16-10-4)73-83(100)97-89-92(107)91(106)82(119-96(89)122-124(111,112)113)77-114-95-90(98-84(101)74-79(68-63-57-51-46-34-29-23-17-11-5)116-86(103)71-65-58-52-47-42-37-32-27-21-15-9-3)94(93(81(76-99)118-95)121-123(108,109)110)120-88(105)75-80(69-61-55-24-18-12-6)117-87(104)72-66-60-54-49-44-41-39-36-31-26-20-14-8-2/h78-82,89-96,99,106-107H,7-77H2,1-6H3,(H,97,100)(H,98,101)(H2,108,109,110)(H2,111,112,113)/t78?,79?,80?,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1 > O(P(O)(=O)O)[C@@H]1[C@H](NC(=O)CC(OC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCC)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](NC(=O)CC(OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCC)[C@@H](OC(=O)CC(OC(=O)CCCCCCCCCCCCCCC)CCCCCCC)[C@H](OP(=O)(O)O)[C@@H](CO)O2)O1 > - > - > - > - > - > - > 52929837 > - > - > - > - > - > 519 > 19017615 $$$$