Mrv1572004261606162D 128131 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 36.4380 -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 35.7235 -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 35.7235 -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 35.0091 -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 35.0091 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 34.2946 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 34.2946 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 33.5801 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 33.5801 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 32.8657 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 32.8657 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 32.1512 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 32.1512 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 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 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 2 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 29.2933 14.4375 0.0000 C 0 0 2 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 9.0750 0.0000 C 0 0 2 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 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 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 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 30.7223 14.4375 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 29.2933 10.3125 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 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 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 33.5801 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 7.0125 0.0000 H 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 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 30.0078 14.8500 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 28.5788 9.9000 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 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 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 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 40 1 0 0 0 0 49 3 1 4 0 0 0 50 4 1 4 0 0 0 51 48 1 0 0 0 0 52 41 1 0 0 0 0 52 51 1 0 0 0 0 53 43 1 0 0 0 0 54 44 1 0 0 0 0 55 45 1 1 0 0 0 56 46 1 6 0 0 0 57 47 1 1 0 0 0 58 42 1 0 0 0 0 59 53 1 0 0 0 0 61 54 1 0 0 0 0 62 55 1 0 0 0 0 63 60 1 0 0 0 0 63 62 1 0 0 0 0 65 64 1 0 0 0 0 67 56 1 0 0 0 0 67 64 1 0 0 0 0 68 57 1 0 0 0 0 69 59 1 0 0 0 0 69 61 1 0 0 0 0 70 66 1 0 0 0 0 70 68 1 0 0 0 0 71 60 1 0 0 0 0 72 65 1 0 0 0 0 73 66 1 0 0 0 0 75 43 1 0 0 0 0 75 74 1 6 0 0 0 76 49 2 0 0 0 0 59 76 1 1 0 0 0 77 50 2 0 0 0 0 60 77 1 6 0 0 0 51 78 1 6 0 0 0 78 58 2 0 0 0 0 79 44 1 0 0 0 0 80 45 1 0 0 0 0 81 46 1 0 0 0 0 82 47 1 0 0 0 0 83 49 1 0 0 0 0 84 50 1 0 0 0 0 52 85 1 1 0 0 0 53 86 1 1 0 0 0 54 87 1 1 0 0 0 58 88 1 4 0 0 0 61 89 1 6 0 0 0 62 90 1 1 0 0 0 63 91 1 6 0 0 0 64 92 1 6 0 0 0 65 93 1 1 0 0 0 66 94 1 1 0 0 0 95 74 2 0 0 0 0 96 74 1 0 0 0 0 97 48 1 0 0 0 0 72 97 1 6 0 0 0 98 55 1 0 0 0 0 98 71 1 0 0 0 0 99 56 1 0 0 0 0 99 72 1 0 0 0 0 100 57 1 0 0 0 0 100 73 1 0 0 0 0 67101 1 6 0 0 0 73101 1 1 0 0 0 68102 1 1 0 0 0 71102 1 1 0 0 0 103 69 1 0 0 0 0 103 75 1 0 0 0 0 70104 1 1 0 0 0 75104 1 1 0 0 0 105 39 1 0 0 0 0 106 41 1 0 0 0 0 51107 1 6 0 0 0 52108 1 1 0 0 0 53109 1 6 0 0 0 54110 1 1 0 0 0 55111 1 6 0 0 0 56112 1 1 0 0 0 57113 1 6 0 0 0 59114 1 1 0 0 0 60115 1 1 0 0 0 61116 1 1 0 0 0 62117 1 6 0 0 0 63118 1 6 0 0 0 64119 1 1 0 0 0 65120 1 6 0 0 0 66121 1 1 0 0 0 67122 1 6 0 0 0 68123 1 6 0 0 0 124 69 1 0 0 0 0 70125 1 6 0 0 0 71126 1 6 0 0 0 72127 1 1 0 0 0 73128 1 6 0 0 0 M END > CHEM035803 > chemdb > [H]\C(CCCCCCCCCCCCC)=C(/[H])[C@@]([H])(O)[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@@]3([H])N=C(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)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC > InChI=1S/C75H137N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(88)78-51(52(85)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-97-72-65(93)64(92)67(56(46-81)99-72)101-73-66(94)70(68(57(47-82)100-73)102-71-60(77-50(4)84)63(91)62(90)55(45-80)98-71)104-75(74(95)96)43-53(86)59(76-49(3)83)69(103-75)61(89)54(87)44-79/h39,41,51-57,59-73,79-82,85-87,89-94H,5-38,40,42-48H2,1-4H3,(H,76,83)(H,77,84)(H,78,88)(H,95,96)/b41-39-/t51-,52+,53-,54+,55+,56+,57+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68-,69?,70+,71-,72+,73-,75-/m0/s1 > MSUCTRZPJLOZLE-OQFMUUBSSA-N > C75H137N3O26 > 1496.916 > 1495.949031543 > 29 > 241 > 170.89805022803182 > 0 > 17 > 0 > 0 > (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxyhexacosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 4.70 > 9.12979024775033 > -4.89 > 1 > 4 > -1 > 5.112727536318108 > 3.0173193018539797 > 2.4704918919817116 > 471.9000000000002 > 381.96329999999966 > 57 > 0 > 1.93e-02 g/l > (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxyhexacosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GM2 (d18:1/26:0) $$$$