Mrv0541 07191209052D 91 92 0 0 1 0 999 V2000 9.9633 -8.0866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6735 -7.6768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2529 -7.6768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9633 -8.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6735 -6.8518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3838 -8.0866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2529 -6.8518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5318 -8.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2529 -9.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9633 -6.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3838 -6.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3838 -8.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5318 -6.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2529 -10.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5373 -8.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0995 -6.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0995 -9.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6735 -9.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5318 -5.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5373 -10.5616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8152 -6.4421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1049 -10.1518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5373 -11.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8215 -10.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8152 -7.2615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5308 -6.0324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3892 -10.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8206 -10.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8215 -11.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5308 -7.6768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0995 -7.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2467 -6.4421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3892 -11.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8270 -12.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2467 -7.2615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5308 -8.5018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9569 -6.0324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6735 -11.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 -13.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4101 -7.6768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2521 -8.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9569 -5.2073 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.6735 -12.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 -13.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1260 -7.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2521 -9.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8745 -8.5018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1319 -5.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9514 -4.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7819 -5.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9633 -13.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3956 -14.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8362 -7.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1205 -6.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9624 -10.1518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9633 -13.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3956 -15.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8417 -8.5018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9624 -10.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6727 -9.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2529 -14.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6799 -15.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5519 -8.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1260 -8.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6781 -11.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2529 -15.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6799 -16.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5465 -9.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6781 -12.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5426 -15.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 -16.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2731 -10.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3884 -12.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5426 -16.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 -17.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2731 -11.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3938 -13.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8270 -16.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9943 -11.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1041 -13.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9889 -12.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1041 -14.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7047 -12.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8197 -15.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6992 -13.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8144 -15.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4148 -13.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5302 -16.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4094 -14.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5302 -17.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1197 -15.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 1 0 0 0 6 12 1 0 0 0 0 7 13 1 1 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 21 16 1 1 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 1 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 6 0 0 0 23 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 6 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 1 0 0 0 32 37 1 6 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 6 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 1 0 0 0 0 39 44 1 0 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 41 47 2 0 0 0 0 42 48 1 0 0 0 0 42 49 1 0 0 0 0 42 50 2 0 0 0 0 43 51 1 0 0 0 0 44 52 1 0 0 0 0 45 53 1 0 0 0 0 45 54 2 0 0 0 0 46 55 1 0 0 0 0 51 56 1 0 0 0 0 52 57 1 0 0 0 0 53 58 1 0 0 0 0 55 59 1 0 0 0 0 55 60 1 6 0 0 0 56 61 1 0 0 0 0 57 62 1 0 0 0 0 58 63 1 0 0 0 0 58 64 1 1 0 0 0 59 65 1 0 0 0 0 61 66 1 0 0 0 0 62 67 1 0 0 0 0 63 68 1 0 0 0 0 65 69 1 0 0 0 0 66 70 1 0 0 0 0 67 71 1 0 0 0 0 68 72 1 0 0 0 0 69 73 1 0 0 0 0 70 74 1 0 0 0 0 71 75 1 0 0 0 0 72 76 1 0 0 0 0 73 77 1 0 0 0 0 74 78 1 0 0 0 0 76 79 1 0 0 0 0 77 80 1 0 0 0 0 79 81 1 0 0 0 0 80 82 1 0 0 0 0 81 83 1 0 0 0 0 82 84 1 0 0 0 0 83 85 1 0 0 0 0 84 86 1 0 0 0 0 85 87 1 0 0 0 0 86 88 1 0 0 0 0 87 89 1 0 0 0 0 88 90 1 0 0 0 0 89 91 1 0 0 0 0 7 10 1 0 0 0 0 32 35 1 0 0 0 0 M END > M2MDB003483 > M2MDB > CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[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](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC > InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 > HLDJGHAAKRKPAV-QDORLFPLSA-N > C68H129N2O20P > 1325.727 > 1324.88763109 > 17 > 156.14757684125212 > 0 > 11 > 0 > 0 > {[(2R,3R,4R,5S,6R)-5-hydroxy-6-({[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-2-yl]oxy}methyl)-3-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-2-yl]oxy}phosphonic acid > 5.85 > 12.919159918333333 > -5.89 > 0 > 2 > -2 > 6.2356871807703245 > 1.1734659893746509 > -2.7987589285644994 > 346.85999999999996 > 346.72880000000004 > 60 > 0 > 1.72e-03 g/l > lipid A-disaccharide-1-P > 0 > ECMDB23093 > 2,3-bis(3-Hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-2,3-bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate $$$$