Mrv1652305221921082D 142146 0 0 1 0 999 V2000 12.8605 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8670 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7798 8.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1525 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1525 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4380 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4380 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9085 11.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4048 8.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0620 9.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.1512 7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.6263 10.6315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.2172 8.7355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4367 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0078 13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.5788 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.5788 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7223 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1566 9.9995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.5788 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4994 9.5108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4367 16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0078 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7223 16.9125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.2933 9.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0078 16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0078 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.5788 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.8644 11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.2933 14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.9691 10.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.5788 13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0078 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0078 15.6750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.8644 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.4388 12.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.8745 9.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 14.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1226 7.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5317 9.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8139 10.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7475 8.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3119 9.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9691 12.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6263 12.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2513 10.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3442 9.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.6869 9.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4388 10.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.0297 8.8788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.7660 9.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.0519 10.1692 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 1 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 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 18 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 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 4 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 40 1 0 0 0 0 50 3 1 4 0 0 0 51 4 1 4 0 0 0 52 49 1 0 0 0 0 53 41 1 0 0 0 0 53 52 1 0 0 0 0 54 43 1 0 0 0 0 55 44 1 0 0 0 0 56 45 1 1 0 0 0 57 46 1 1 0 0 0 58 47 1 6 0 0 0 59 48 1 1 0 0 0 60 42 1 0 0 0 0 61 54 1 0 0 0 0 63 55 1 0 0 0 0 64 56 1 0 0 0 0 65 57 1 0 0 0 0 66 64 1 0 0 0 0 68 66 1 0 0 0 0 69 67 1 0 0 0 0 71 58 1 0 0 0 0 71 67 1 0 0 0 0 72 59 1 0 0 0 0 73 62 1 0 0 0 0 73 65 1 0 0 0 0 74 61 1 0 0 0 0 74 63 1 0 0 0 0 75 70 1 0 0 0 0 75 72 1 0 0 0 0 76 62 1 0 0 0 0 77 69 1 0 0 0 0 78 68 1 0 0 0 0 79 70 1 0 0 0 0 81 43 1 0 0 0 0 81 80 1 6 0 0 0 82 50 2 0 0 0 0 61 82 1 1 0 0 0 83 51 2 0 0 0 0 62 83 1 6 0 0 0 52 84 1 6 0 0 0 84 60 2 0 0 0 0 85 44 1 0 0 0 0 86 45 1 0 0 0 0 87 46 1 0 0 0 0 88 47 1 0 0 0 0 89 48 1 0 0 0 0 90 50 1 0 0 0 0 91 51 1 0 0 0 0 53 92 1 1 0 0 0 54 93 1 1 0 0 0 55 94 1 6 0 0 0 60 95 1 4 0 0 0 63 96 1 1 0 0 0 64 97 1 1 0 0 0 65 98 1 1 0 0 0 66 99 1 6 0 0 0 67100 1 6 0 0 0 68101 1 6 0 0 0 102 69 1 0 0 0 0 70103 1 1 0 0 0 104 80 2 0 0 0 0 105 80 1 0 0 0 0 106 49 1 0 0 0 0 77106 1 6 0 0 0 107 57 1 0 0 0 0 107 76 1 0 0 0 0 108 56 1 0 0 0 0 108 78 1 0 0 0 0 109 58 1 0 0 0 0 109 77 1 0 0 0 0 110 59 1 0 0 0 0 110 79 1 0 0 0 0 71111 1 6 0 0 0 79111 1 1 0 0 0 72112 1 1 0 0 0 76112 1 1 0 0 0 73113 1 6 0 0 0 78113 1 1 0 0 0 114 74 1 0 0 0 0 114 81 1 0 0 0 0 75115 1 1 0 0 0 81115 1 1 0 0 0 52116 1 6 0 0 0 53117 1 1 0 0 0 54118 1 6 0 0 0 55119 1 6 0 0 0 56120 1 6 0 0 0 57121 1 6 0 0 0 58122 1 1 0 0 0 59123 1 6 0 0 0 61124 1 1 0 0 0 62125 1 1 0 0 0 63126 1 6 0 0 0 64127 1 6 0 0 0 65128 1 6 0 0 0 66129 1 6 0 0 0 67130 1 1 0 0 0 68131 1 1 0 0 0 132 69 1 0 0 0 0 70133 1 1 0 0 0 71134 1 6 0 0 0 72135 1 6 0 0 0 73136 1 6 0 0 0 137 74 1 0 0 0 0 75138 1 6 0 0 0 76139 1 6 0 0 0 77140 1 1 0 0 0 78141 1 6 0 0 0 79142 1 6 0 0 0 M END > FDB023462 > foodb > [H][C@](O)(CO)[C@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)C([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])N=C(C)O)C(O)=O > InChI=1S/C81H147N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-69(102)67(100)71(58(47-88)109-77)111-79-70(103)75(115-81(80(104)105)43-54(93)61(82-50(3)90)74(114-81)63(96)55(94)44-85)72(59(48-89)110-79)112-76-62(83-51(4)91)73(65(98)57(46-87)107-76)113-78-68(101)66(99)64(97)56(45-86)108-78/h39,41,52-59,61-79,85-89,92-94,96-103H,5-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(H,104,105)/t52-,53+,54-,55-,56+,57+,58+,59+,61+,62+,63-,64-,65-,66-,67+,68+,69?,70+,71+,72-,73+,74?,75+,76-,77+,78-,79-,81-/m0/s1 > OYSKYJRTPJECNK-XPUAJXHWSA-N > C81H147N3O31 > 1659.0354 > 1658.001855001 > 34 > 262 > 186.60969924330124 > 0 > 20 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyhexacosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-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-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.92 > 7.397714816068433 > -4.79 > 1 > 5 > -1 > 5.094930441248309 > 2.98089859967372 > 2.3674625567751324 > 551.0500000000003 > 414.3765999999996 > 60 > 0 > 2.72e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyhexacosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-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-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > FDB023462 > Ganglioside GM1 (d18:1/26:0) $$$$