Mrv0541 02241212422D 123124 0 0 1 0 999 V2000 14.6626 -21.6740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6626 -22.4990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3771 -22.9116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3771 -21.2615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0917 -21.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0917 -22.4990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2382 -22.9058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2449 -23.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9628 -24.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.6738 -23.7191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6671 -22.8942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9494 -22.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5339 -24.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5205 -22.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8060 -22.9117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9482 -21.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -20.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0917 -20.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3784 -22.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3650 -20.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6537 -21.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3717 -21.6510 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.0827 -21.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3917 -24.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0961 -22.8826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2493 -24.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8205 -24.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1028 -23.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6784 -24.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9604 -23.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1072 -24.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3893 -23.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2472 -23.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5360 -24.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8183 -23.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9649 -24.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6761 -23.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3938 -24.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5317 -23.6959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.5250 -22.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6939 -26.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8272 -24.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3985 -24.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6872 -25.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2561 -24.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5451 -25.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6850 -24.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9739 -25.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8317 -25.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1139 -24.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4027 -25.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5428 -24.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2606 -25.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9716 -24.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1162 -25.3576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.1229 -26.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9695 -24.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5291 -26.2171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3757 -24.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8046 -24.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5224 -25.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9469 -25.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6646 -25.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5179 -25.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2358 -25.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3779 -25.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0891 -25.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8069 -25.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 -25.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0935 -25.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3771 -23.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6625 -24.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6625 -24.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9481 -23.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5192 -23.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0903 -23.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8047 -24.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6614 -23.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3757 -24.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5179 -24.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2324 -23.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9468 -24.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8035 -23.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0889 -24.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 -23.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2336 -24.1488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2335 -24.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9482 -22.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2337 -22.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2337 -21.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5192 -22.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0903 -22.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6614 -22.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3758 -22.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2324 -22.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9469 -22.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0891 -22.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8035 -22.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5179 -22.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 -22.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 -22.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 -22.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8048 -22.4989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8048 -21.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0803 -20.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9470 -21.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3758 -21.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0870 -21.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5181 -21.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -21.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0892 -21.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8002 -21.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9425 -21.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 -21.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 -21.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 -21.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 -21.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8025 -21.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6580 -21.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9416 -19.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6628 -20.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9483 -20.4365 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.2338 -20.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 6 0 0 0 2 1 1 0 0 0 0 2 88 1 1 0 0 0 3 2 1 0 0 0 0 3 71 1 6 0 0 0 1 4 1 0 0 0 0 4 17 1 1 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 3 6 1 0 0 0 0 6 15 1 1 0 0 0 7 14 1 1 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 6 0 0 0 9 10 1 0 0 0 0 9 57 1 1 0 0 0 11 10 1 0 0 0 0 10 24 1 6 0 0 0 12 11 1 0 0 0 0 11 19 1 6 0 0 0 14 15 1 0 0 0 0 16122 1 0 0 0 0 17 18 1 0 0 0 0 19 22 1 0 0 0 0 22 20 2 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 24 28 1 0 0 0 0 28 25 2 0 0 0 0 30 26 1 0 0 0 0 26 39 1 0 0 0 0 39 27 1 0 0 0 0 27 28 1 0 0 0 0 32 29 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 35 31 1 0 0 0 0 36 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 37 36 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 6 0 0 0 44 41 2 0 0 0 0 46 42 1 0 0 0 0 42 55 1 0 0 0 0 55 43 1 0 0 0 0 43 44 1 0 0 0 0 57 44 1 0 0 0 0 48 45 1 0 0 0 0 45 46 1 0 0 0 0 47 48 1 0 0 0 0 51 47 1 0 0 0 0 52 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 53 52 1 0 0 0 0 53 54 1 0 0 0 0 55 56 1 1 0 0 0 61 58 2 0 0 0 0 63 59 1 0 0 0 0 59 70 1 0 0 0 0 70 60 1 0 0 0 0 60 61 1 0 0 0 0 87 61 1 0 0 0 0 65 62 1 0 0 0 0 62 63 1 0 0 0 0 64 65 1 0 0 0 0 68 64 1 0 0 0 0 69 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 74 72 1 0 0 0 0 86 74 1 0 0 0 0 77 75 1 0 0 0 0 75 86 1 0 0 0 0 79 76 1 0 0 0 0 76 77 1 0 0 0 0 78 79 1 0 0 0 0 82 78 1 0 0 0 0 83 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 84 83 1 0 0 0 0 84 85 1 0 0 0 0 86 87 1 6 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 91 89 1 0 0 0 0 103 91 1 0 0 0 0 94 92 1 0 0 0 0 92103 1 0 0 0 0 96 93 1 0 0 0 0 93 94 1 0 0 0 0 95 96 1 0 0 0 0 99 95 1 0 0 0 0 100 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 101100 1 0 0 0 0 101102 1 0 0 0 0 103104 1 1 0 0 0 104108 1 0 0 0 0 108105 2 0 0 0 0 110106 1 0 0 0 0 106119 1 0 0 0 0 119107 1 0 0 0 0 107108 1 0 0 0 0 112109 1 0 0 0 0 109110 1 0 0 0 0 111112 1 0 0 0 0 115111 1 0 0 0 0 116113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 117116 1 0 0 0 0 117118 1 0 0 0 0 122120 2 0 0 0 0 122121 1 0 0 0 0 122123 1 0 0 0 0 M END > FDB029354 > foodb > 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@H]1OP(O)(O)=O > InChI=1S/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1 > GZQKNULLWNGMCW-PWQABINMSA-N > C94H178N2O25P2 > 1798.365 > 1797.21939228 > 19 > 213.02106443447633 > 0 > 10 > 0 > 0 > {[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-2-(hydroxymethyl)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-3-yl]oxy}phosphonic acid > 6.80 > 23.970289701666672 > -6.17 > 0 > 2 > -4 > 1.3114555767729859 > 0.6083911229044969 > -2.9820492382196555 > 405.53000000000003 > 477.1784999999999 > 88 > 0 > 1.21e-03 g/l > lipid A > 0 > FDB029354 > Lipid A $$$$