Mrv1572004261621192D 138142 0 0 1 0 999 V2000 -2.8579 23.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 19.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 23.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7124 16.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0269 17.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 18.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1821 17.4947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7447 17.0650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3696 17.3515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2750 16.4330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0875 16.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 14.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2427 15.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 16.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8393 17.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 18.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9340 18.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4643 18.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9322 16.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 15.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5249 15.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7730 16.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 15.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 20.2125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6518 18.1267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5572 17.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8999 16.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 16.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5041 15.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 15.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 2 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 19 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 2 0 0 0 0 34 32 1 0 0 0 0 43 3 1 0 0 0 0 43 35 1 0 0 0 0 44 4 1 4 0 0 0 45 35 1 6 0 0 0 46 42 1 0 0 0 0 47 33 1 0 0 0 0 47 46 1 0 0 0 0 48 36 1 0 0 0 0 49 37 1 0 0 0 0 50 38 1 1 0 0 0 51 39 1 1 0 0 0 52 40 1 6 0 0 0 53 41 1 1 0 0 0 54 34 1 0 0 0 0 55 48 1 0 0 0 0 56 49 1 0 0 0 0 57 50 1 0 0 0 0 58 51 1 0 0 0 0 59 57 1 0 0 0 0 61 59 1 0 0 0 0 62 60 1 0 0 0 0 64 45 1 0 0 0 0 64 58 1 0 0 0 0 65 52 1 0 0 0 0 65 60 1 0 0 0 0 66 53 1 0 0 0 0 67 55 1 0 0 0 0 67 56 1 0 0 0 0 68 63 1 0 0 0 0 68 66 1 0 0 0 0 69 45 1 0 0 0 0 70 62 1 0 0 0 0 71 61 1 0 0 0 0 72 63 1 0 0 0 0 74 36 1 0 0 0 0 74 73 1 6 0 0 0 75 44 2 0 0 0 0 55 75 1 1 0 0 0 46 76 1 6 0 0 0 76 54 2 0 0 0 0 77 37 1 0 0 0 0 78 38 1 0 0 0 0 79 39 1 0 0 0 0 80 40 1 0 0 0 0 81 41 1 0 0 0 0 82 43 2 0 0 0 0 83 44 1 0 0 0 0 47 84 1 1 0 0 0 48 85 1 1 0 0 0 49 86 1 1 0 0 0 54 87 1 4 0 0 0 56 88 1 6 0 0 0 57 89 1 1 0 0 0 58 90 1 1 0 0 0 59 91 1 1 0 0 0 60 92 1 6 0 0 0 61 93 1 1 0 0 0 62 94 1 1 0 0 0 63 95 1 1 0 0 0 96 73 2 0 0 0 0 97 73 1 0 0 0 0 98 42 1 0 0 0 0 70 98 1 6 0 0 0 99 51 1 0 0 0 0 99 69 1 0 0 0 0 100 50 1 0 0 0 0 100 71 1 0 0 0 0 101 52 1 0 0 0 0 101 70 1 0 0 0 0 102 53 1 0 0 0 0 102 72 1 0 0 0 0 64103 1 6 0 0 0 71103 1 1 0 0 0 65104 1 6 0 0 0 72104 1 1 0 0 0 66105 1 1 0 0 0 69105 1 1 0 0 0 106 67 1 0 0 0 0 106 74 1 0 0 0 0 68107 1 1 0 0 0 74107 1 1 0 0 0 108 15 1 0 0 0 0 109 17 1 0 0 0 0 110 31 1 0 0 0 0 111 33 1 0 0 0 0 45112 1 1 0 0 0 46113 1 6 0 0 0 47114 1 1 0 0 0 48115 1 6 0 0 0 49116 1 1 0 0 0 50117 1 6 0 0 0 51118 1 6 0 0 0 52119 1 1 0 0 0 53120 1 6 0 0 0 55121 1 1 0 0 0 56122 1 1 0 0 0 57123 1 6 0 0 0 58124 1 6 0 0 0 59125 1 6 0 0 0 60126 1 1 0 0 0 61127 1 1 0 0 0 62128 1 6 0 0 0 63129 1 1 0 0 0 64130 1 6 0 0 0 65131 1 6 0 0 0 66132 1 6 0 0 0 133 67 1 0 0 0 0 68134 1 6 0 0 0 69135 1 6 0 0 0 70136 1 1 0 0 0 71137 1 6 0 0 0 72138 1 6 0 0 0 M END > CHEM040558 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(O)=N[C@@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@@]3([H])CC(C)=O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC > InChI=1S/C74H130N2O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-54(87)76-46(47(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)42-98-70-62(94)60(92)65(52(40-80)101-70)104-72-63(95)68(107-74(73(96)97)36-48(85)55(75-44(4)83)67(106-74)56(88)49(86)37-77)66(53(41-81)102-72)105-69-45(35-43(3)82)64(58(90)51(39-79)99-69)103-71-61(93)59(91)57(89)50(38-78)100-71/h15,17,31,33,45-53,55-72,77-81,84-86,88-95H,5-14,16,18-30,32,34-42H2,1-4H3,(H,75,83)(H,76,87)(H,96,97)/b17-15+,33-31+/t45-,46+,47-,48+,49-,50-,51-,52-,53-,55-,56-,57+,58+,59+,60-,61-,62-,63-,64-,65-,66+,67?,68-,69+,70-,71+,72+,74+/m1/s1 > CDOUYQKOBIMCFX-NIXJHBFYSA-N > C74H130N2O31 > 1543.837 > 1542.865755414 > 33 > 237 > 168.01272653622283 > 0 > 19 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 2.57 > 3.67509586127264 > -4.31 > 1 > 5 > -1 > 5.349237479189114 > 3.050596893045607 > 2.490716057522928 > 535.5300000000003 > 379.9921999999996 > 52 > 0 > 7.62e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GM1 (d18:1/18:1(11Z)) $$$$