Mrv1572004261606142D 114117 0 0 1 0 999 V2000 -10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9711 -12.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -11.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 -9.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 -11.3397 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 0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6283 -11.6262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4748 -9.3005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2868 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0 0 0 0 0 0 0 0 0 1.7229 -10.7077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -10.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8176 -9.7892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 -11.1964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 -12.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 -8.5252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -8.8118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 -11.6262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1666 -9.4221 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 -3.5724 -10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -9.2945 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 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 14 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 22 19 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 2 0 0 0 0 28 26 1 0 0 0 0 35 3 1 4 0 0 0 36 4 1 4 0 0 0 37 34 1 0 0 0 0 38 27 1 0 0 0 0 38 37 1 0 0 0 0 39 29 1 0 0 0 0 40 30 1 0 0 0 0 41 31 1 1 0 0 0 42 32 1 6 0 0 0 43 33 1 1 0 0 0 44 28 1 0 0 0 0 45 39 1 0 0 0 0 47 40 1 0 0 0 0 48 41 1 0 0 0 0 49 46 1 0 0 0 0 49 48 1 0 0 0 0 51 50 1 0 0 0 0 53 42 1 0 0 0 0 53 50 1 0 0 0 0 54 43 1 0 0 0 0 55 45 1 0 0 0 0 55 47 1 0 0 0 0 56 52 1 0 0 0 0 56 54 1 0 0 0 0 57 46 1 0 0 0 0 58 51 1 0 0 0 0 59 52 1 0 0 0 0 61 29 1 0 0 0 0 61 60 1 6 0 0 0 62 35 2 0 0 0 0 45 62 1 1 0 0 0 63 36 2 0 0 0 0 46 63 1 6 0 0 0 37 64 1 6 0 0 0 64 44 2 0 0 0 0 65 30 1 0 0 0 0 66 31 1 0 0 0 0 67 32 1 0 0 0 0 68 33 1 0 0 0 0 69 35 1 0 0 0 0 70 36 1 0 0 0 0 38 71 1 1 0 0 0 39 72 1 1 0 0 0 40 73 1 1 0 0 0 44 74 1 4 0 0 0 47 75 1 6 0 0 0 48 76 1 1 0 0 0 49 77 1 6 0 0 0 50 78 1 6 0 0 0 51 79 1 1 0 0 0 52 80 1 1 0 0 0 81 60 2 0 0 0 0 82 60 1 0 0 0 0 83 34 1 0 0 0 0 58 83 1 6 0 0 0 84 41 1 0 0 0 0 84 57 1 0 0 0 0 85 42 1 0 0 0 0 85 58 1 0 0 0 0 86 43 1 0 0 0 0 86 59 1 0 0 0 0 53 87 1 6 0 0 0 59 87 1 1 0 0 0 54 88 1 1 0 0 0 57 88 1 1 0 0 0 89 55 1 0 0 0 0 89 61 1 0 0 0 0 56 90 1 1 0 0 0 61 90 1 1 0 0 0 91 25 1 0 0 0 0 92 27 1 0 0 0 0 37 93 1 6 0 0 0 38 94 1 1 0 0 0 39 95 1 6 0 0 0 40 96 1 1 0 0 0 41 97 1 6 0 0 0 42 98 1 1 0 0 0 43 99 1 6 0 0 0 45100 1 1 0 0 0 46101 1 1 0 0 0 47102 1 1 0 0 0 48103 1 6 0 0 0 49104 1 6 0 0 0 50105 1 1 0 0 0 51106 1 6 0 0 0 52107 1 1 0 0 0 53108 1 6 0 0 0 54109 1 6 0 0 0 110 55 1 0 0 0 0 56111 1 6 0 0 0 57112 1 6 0 0 0 58113 1 1 0 0 0 59114 1 6 0 0 0 M END > CHEM035795 > 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)CCCCCCCCCCC > InChI=1S/C61H109N3O26/c1-5-7-9-11-13-15-16-17-18-20-21-23-25-27-38(71)37(64-44(74)28-26-24-22-19-14-12-10-8-6-2)34-83-58-51(79)50(78)53(42(32-67)85-58)87-59-52(80)56(54(43(33-68)86-59)88-57-46(63-36(4)70)49(77)48(76)41(31-66)84-57)90-61(60(81)82)29-39(72)45(62-35(3)69)55(89-61)47(75)40(73)30-65/h25,27,37-43,45-59,65-68,71-73,75-80H,5-24,26,28-34H2,1-4H3,(H,62,69)(H,63,70)(H,64,74)(H,81,82)/b27-25-/t37-,38+,39-,40+,41+,42+,43+,45+,46+,47+,48-,49+,50+,51+,52+,53+,54-,55?,56+,57-,58+,59-,61-/m0/s1 > UBCMQDIOEUZUPT-BXHJXLQUSA-N > C61H109N3O26 > 1300.538 > 1299.729930642 > 29 > 199 > 140.4593997501508 > 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-hydroxydodecylidene)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 > 2.24 > 2.905828937750342 > -4.22 > 1 > 4 > -1 > 5.112727536318108 > 3.0173193018539797 > 2.4704918919817116 > 471.9000000000002 > 317.5492999999997 > 43 > 0 > 7.81e-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-hydroxydodecylidene)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 (d18:1/12:0) $$$$