Mrv1572004261622592D 170175 0 0 1 0 999 V2000 9.3558 7.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2756 -3.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 -10.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6190 -0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0441 -5.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 -9.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7021 7.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6219 -3.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9394 7.5476 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 7.2857 7.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2054 -3.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5230 7.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4428 -3.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8693 6.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7890 -3.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9782 6.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 -3.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 5.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 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1.6200 -4.5303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2931 -7.4868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9288 -2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 -7.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 -10.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6915 -2.4921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5112 -6.7751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6200 -9.9402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0508 -1.7441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8378 -4.6856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 -9.1922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 -1.8882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9144 -4.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1741 -6.4174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8979 -3.2579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 -8.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -5.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 -6.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 -11.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0146 -0.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -4.0238 0.0000 O 0 0 0 0 0 0 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-3.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0651 -7.2352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -4.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3701 -8.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 -6.4803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 -8.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 -2.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9534 -6.0786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4064 -9.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 -8.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8735 -2.5499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 -8.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8071 -3.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9383 -7.2737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -6.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -5.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -7.9901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 -5.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 -9.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2669 -3.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8286 -4.9882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 -8.1234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 -9.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 -9.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 -4.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 -8.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 8 2 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 2 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 22 21 1 0 0 0 0 23 20 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 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 48 3 1 0 0 0 0 48 37 1 0 0 0 0 49 4 1 4 0 0 0 50 5 1 4 0 0 0 51 6 1 4 0 0 0 52 37 1 6 0 0 0 53 47 1 0 0 0 0 54 35 1 0 0 0 0 54 53 1 0 0 0 0 55 38 1 0 0 0 0 56 39 1 0 0 0 0 57 40 1 0 0 0 0 58 41 1 0 0 0 0 59 42 1 1 0 0 0 60 43 1 0 0 0 0 61 44 1 0 0 0 0 62 45 1 6 0 0 0 63 46 1 1 0 0 0 64 36 1 0 0 0 0 65 55 1 0 0 0 0 66 56 1 0 0 0 0 67 57 1 0 0 0 0 68 52 1 0 0 0 0 69 58 1 0 0 0 0 70 59 1 0 0 0 0 70 68 1 0 0 0 0 71 60 1 0 0 0 0 72 61 1 0 0 0 0 74 73 1 0 0 0 0 76 62 1 0 0 0 0 76 73 1 0 0 0 0 77 63 1 0 0 0 0 78 65 1 0 0 0 0 78 69 1 0 0 0 0 79 66 1 0 0 0 0 79 71 1 0 0 0 0 80 67 1 0 0 0 0 80 72 1 0 0 0 0 81 75 1 0 0 0 0 81 77 1 0 0 0 0 82 52 1 0 0 0 0 83 74 1 0 0 0 0 84 75 1 0 0 0 0 88 38 1 0 0 0 0 88 85 1 1 0 0 0 89 39 1 0 0 0 0 89 86 1 6 0 0 0 90 40 1 0 0 0 0 90 87 1 6 0 0 0 91 49 2 0 0 0 0 65 91 1 6 0 0 0 92 50 2 0 0 0 0 66 92 1 1 0 0 0 93 51 2 0 0 0 0 67 93 1 1 0 0 0 53 94 1 6 0 0 0 94 64 2 0 0 0 0 95 41 1 0 0 0 0 96 42 1 0 0 0 0 97 43 1 0 0 0 0 98 44 1 0 0 0 0 99 45 1 0 0 0 0 100 46 1 0 0 0 0 101 48 2 0 0 0 0 102 49 1 0 0 0 0 103 50 1 0 0 0 0 104 51 1 0 0 0 0 54105 1 1 0 0 0 55106 1 6 0 0 0 56107 1 1 0 0 0 57108 1 1 0 0 0 58109 1 1 0 0 0 64110 1 4 0 0 0 68111 1 1 0 0 0 69112 1 6 0 0 0 70113 1 6 0 0 0 71114 1 6 0 0 0 72115 1 6 0 0 0 73116 1 6 0 0 0 74117 1 1 0 0 0 75118 1 1 0 0 0 119 85 2 0 0 0 0 120 85 1 0 0 0 0 121 86 2 0 0 0 0 122 86 1 0 0 0 0 123 87 2 0 0 0 0 124 87 1 0 0 0 0 125 47 1 0 0 0 0 83125 1 6 0 0 0 126 59 1 0 0 0 0 126 82 1 0 0 0 0 127 62 1 0 0 0 0 127 83 1 0 0 0 0 128 63 1 0 0 0 0 128 84 1 0 0 0 0 76129 1 6 0 0 0 84129 1 1 0 0 0 77130 1 1 0 0 0 82130 1 1 0 0 0 60131 1 1 0 0 0 88131 1 6 0 0 0 61132 1 1 0 0 0 89132 1 1 0 0 0 133 78 1 0 0 0 0 133 88 1 0 0 0 0 134 79 1 0 0 0 0 134 89 1 0 0 0 0 135 80 1 0 0 0 0 135 90 1 0 0 0 0 81136 1 1 0 0 0 90136 1 1 0 0 0 137 17 1 0 0 0 0 138 19 1 0 0 0 0 52139 1 1 0 0 0 53140 1 6 0 0 0 54141 1 6 0 0 0 55142 1 1 0 0 0 56143 1 6 0 0 0 57144 1 6 0 0 0 58145 1 1 0 0 0 59146 1 6 0 0 0 60147 1 1 0 0 0 61148 1 1 0 0 0 62149 1 1 0 0 0 63150 1 6 0 0 0 65151 1 6 0 0 0 66152 1 1 0 0 0 67153 1 1 0 0 0 68154 1 6 0 0 0 69155 1 6 0 0 0 70156 1 6 0 0 0 71157 1 1 0 0 0 72158 1 1 0 0 0 73159 1 1 0 0 0 74160 1 6 0 0 0 75161 1 1 0 0 0 76162 1 6 0 0 0 77163 1 6 0 0 0 164 78 1 0 0 0 0 165 79 1 0 0 0 0 166 80 1 0 0 0 0 81167 1 6 0 0 0 82168 1 6 0 0 0 83169 1 1 0 0 0 84170 1 6 0 0 0 M END > CHEM040608 > 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@@]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])(CO)O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@@]([H])(CO)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(O)=O)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)CCCCCCCCCCCCCCC > InChI=1S/C90H156N4O42/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(110)94-53(54(105)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-125-83-74(117)73(116)76(62(45-99)127-83)129-84-75(118)81(77(63(46-100)128-84)130-82-52(37-48(3)101)68(111)70(113)59(42-96)126-82)136-90(87(123)124)40-57(108)67(93-51(6)104)80(135-90)72(115)61(44-98)132-89(86(121)122)39-56(107)66(92-50(5)103)79(134-89)71(114)60(43-97)131-88(85(119)120)38-55(106)65(91-49(4)102)78(133-88)69(112)58(109)41-95/h17,19,52-63,65-84,95-100,105-109,111-118H,7-16,18,20-47H2,1-6H3,(H,91,102)(H,92,103)(H,93,104)(H,94,110)(H,119,120)(H,121,122)(H,123,124)/b19-17+/t52-,53+,54-,55+,56+,57+,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76-,77+,78?,79?,80?,81-,82+,83-,84+,88-,89-,90+/m1/s1 > QENDXOKQCMYBLC-DPUUXNFGSA-N > C90H156N4O42 > 1966.224 > 1965.019415079 > 46 > 292 > 209.96328269504116 > 0 > 26 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 1.33 > 2.0346154203330786 > -4.13 > 1 > 6 > -3 > 2.553879947331151 > 2.1082776685799653 > 3.3622223669561406 > 754.4600000000006 > 468.2022999999995 > 64 > 0 > 1.45e-01 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GT2 (d18:0/20:0) $$$$