Ketcher 08101509492D 1 1.00000 0.00000 0 134137 0 1 0 999 V2000 17.6787 -8.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6787 -9.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5448 -9.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4109 -9.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5448 -7.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4109 -8.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5447 -10.9039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2768 -9.9040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5449 -6.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5450 -4.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2770 -4.9040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5452 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6791 -3.4038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4111 -3.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1432 -3.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4112 -2.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0094 -3.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1434 -2.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8130 -2.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8754 -3.4041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9472 -2.4036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6792 -2.4038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4110 -6.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4110 -5.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1432 -5.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2770 -5.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2769 -6.9040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2772 -3.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2772 -2.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8130 -3.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9471 -3.4036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8129 -4.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9470 -5.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0809 -4.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2151 -3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9470 -6.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2150 -5.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0810 -3.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0810 -2.9036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4831 -3.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3490 -3.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0127 -9.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0208 -10.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8910 -11.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7528 -10.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7447 -9.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8748 -9.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1590 -11.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1427 -9.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6069 -9.3759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5906 -7.3760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7285 -7.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5988 -8.3759 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.4606 -7.8689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6231 -11.3758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4768 -9.8688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0868 -11.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3550 -11.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4849 -10.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8189 -11.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9487 -10.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5508 -11.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6808 -10.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1447 -10.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2829 -11.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4127 -10.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0147 -11.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8767 -10.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7467 -11.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2170 -10.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2088 -9.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7772 -13.8826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3631 -12.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6312 -12.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7691 -12.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0949 -12.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2332 -12.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8270 -12.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9650 -12.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 -12.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5589 -12.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6971 -12.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2910 -12.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1610 -12.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0228 -12.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5012 -12.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5093 -13.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8991 -12.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6786 -11.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6786 -12.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8127 -10.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0807 -10.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3488 -10.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2146 -11.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6167 -10.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4825 -11.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0185 -11.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8845 -10.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7505 -11.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1526 -10.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2865 -11.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4206 -10.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9466 -11.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9465 -12.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8128 -9.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9467 -9.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9467 -8.4038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0807 -9.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3488 -9.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6167 -9.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4826 -9.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8845 -9.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7507 -9.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2867 -9.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1526 -9.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0186 -9.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4206 -9.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5546 -9.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 -9.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2148 -9.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2148 -8.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8128 -7.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8128 -5.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9467 -7.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8128 -6.9039 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.6789 -7.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2152 -2.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3490 -0.9035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4831 -2.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6170 -1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7511 -2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8849 -1.9035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3490 -1.9035 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.2152 -1.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1122 1 6 0 0 2 1 1 0 0 0 2105 1 1 0 0 2 3 1 0 0 0 3 7 1 6 0 0 3 4 1 0 0 0 4 8 1 1 0 0 1 5 1 0 0 0 5 9 1 1 0 0 5 6 1 0 0 0 4 6 1 0 0 0 7 89 1 0 0 0 49 8 1 0 0 0 9 23 1 0 0 0 24 10 1 0 0 0 12 10 1 0 0 0 24 11 1 0 0 0 28 11 1 0 0 0 12 13 1 1 0 0 14 12 1 0 0 0 30 13 1 6 0 0 14 16 1 1 0 0 28 14 1 0 0 0 28 15 1 0 0 0 15 17 1 0 0 0 15 18 1 6 0 0 17 20 1 0 0 0 30 19 1 0 0 0 19 21 1 0 0 0 19 22 2 0 0 0 24 23 1 6 0 0 24 26 1 0 0 0 26 25 1 0 0 0 26 27 2 0 0 0 28 29 1 6 0 0 30 32 1 0 0 0 30 31 1 0 0 0 38 31 1 0 0 0 33 32 1 0 0 0 33 36 1 1 0 0 34 33 1 0 0 0 38 34 1 0 0 0 34 37 1 1 0 0 35 38 1 0 0 0 35127 1 1 0 0 35 41 1 0 0 0 38 39 1 6 0 0 41 40 1 0 0 0 42 49 1 1 0 0 42 43 1 0 0 0 42 47 1 0 0 0 43 44 1 0 0 0 43 48 1 6 0 0 44 45 1 0 0 0 44 88 1 1 0 0 46 45 1 0 0 0 45 55 1 6 0 0 47 46 1 0 0 0 46 50 1 6 0 0 50 53 1 0 0 0 53 51 2 0 0 0 53 52 1 0 0 0 53 54 1 0 0 0 55 59 1 0 0 0 59 56 2 0 0 0 61 57 1 0 0 0 57 70 1 0 0 0 70 58 1 0 0 0 58 59 1 0 0 0 63 60 1 0 0 0 60 61 1 0 0 0 62 63 1 0 0 0 66 62 1 0 0 0 67 64 1 0 0 0 64 65 1 0 0 0 65 66 1 0 0 0 68 67 1 0 0 0 68 69 1 0 0 0 70 71 1 6 0 0 75 72 2 0 0 0 77 73 1 0 0 0 73 86 1 0 0 0 86 74 1 0 0 0 74 75 1 0 0 0 88 75 1 0 0 0 79 76 1 0 0 0 76 77 1 0 0 0 78 79 1 0 0 0 82 78 1 0 0 0 83 80 1 0 0 0 80 81 1 0 0 0 81 82 1 0 0 0 84 83 1 0 0 0 84 85 1 0 0 0 86 87 1 1 0 0 89 90 2 0 0 0 91 89 1 0 0 0 103 91 1 0 0 0 94 92 1 0 0 0 92103 1 0 0 0 96 93 1 0 0 0 93 94 1 0 0 0 95 96 1 0 0 0 99 95 1 0 0 0 100 97 1 0 0 0 97 98 1 0 0 0 98 99 1 0 0 0 101100 1 0 0 0 101102 1 0 0 0 103104 1 6 0 0 105106 1 0 0 0 106107 2 0 0 0 108106 1 0 0 0 120108 1 0 0 0 111109 1 0 0 0 109120 1 0 0 0 113110 1 0 0 0 110111 1 0 0 0 112113 1 0 0 0 116112 1 0 0 0 117114 1 0 0 0 114115 1 0 0 0 115116 1 0 0 0 118117 1 0 0 0 118119 1 0 0 0 120121 1 1 0 0 122125 1 0 0 0 125123 2 0 0 0 125124 1 0 0 0 125126 1 0 0 0 127133 1 0 0 0 133128 2 0 0 0 133129 1 0 0 0 129130 1 0 0 0 130131 1 0 0 0 131132 1 0 0 0 133134 1 0 0 0 M CHG 8 21 -1 25 -1 52 -1 54 -1 124 -1 126 -1 132 1 134 -1 M END > CHEBI:87107 > 7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(6-) > A lipid IVA oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of 7-O-[(2-aminoethyl)phosphoryl]-α-Kdo-(2→4)-α-Kdo-(2→6)-lipid IVA; major species at pH 7.3. > 3 > 7-O-(2-aminoethoxy(hydroxy)phosphoryl)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IV(A) (E. coli) > 7-O-[(2-azaniumylethoxy)phosphinato]-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-hydroxytetradecanoyl]amino}-4-O-phosphonato-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphonato-alpha-D-glucopyranose > C86H154N3O40P3 > 1963.06360 > 1961.93544 > -6 > 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@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC > InChI=1S/C86H160N3O40P3/c1-5-9-13-17-21-25-29-33-37-41-57(92)47-67(98)88-71-79(122-69(100)49-59(94)43-39-35-31-27-23-19-15-11-7-3)75(104)65(120-82(71)129-131(112,113)114)55-117-81-72(89-68(99)48-58(93)42-38-34-30-26-22-18-14-10-6-2)80(123-70(101)50-60(95)44-40-36-32-28-24-20-16-12-8-4)78(128-130(109,110)111)66(121-81)56-118-85(83(105)106)52-63(74(103)76(125-85)62(97)53-90)124-86(84(107)108)51-61(96)73(102)77(126-86)64(54-91)127-132(115,116)119-46-45-87/h57-66,71-82,90-97,102-104H,5-56,87H2,1-4H3,(H,88,98)(H,89,99)(H,105,106)(H,107,108)(H,115,116)(H2,109,110,111)(H2,112,113,114)/p-6/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m1/s1 > KRXYYUZJVIKNHD-FSGBJRFRSA-H > PHOSPHATIDYLETHANOLAMINE-KDO2 $$$$