Mrv0541 02251202272D 165170 0 0 1 0 999 V2000 7.2024 0.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 0.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0942 -0.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2799 -0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9858 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 -1.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 -1.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 -1.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -2.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 -2.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 -3.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 -3.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 -4.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2618 -4.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5559 -5.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -5.5818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3194 -5.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0446 -6.3952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7952 -6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 -5.0473 0.0000 O 0 0 0 0 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 2.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 0.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 0.0823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3982 -0.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 0.7763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1092 1.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3647 1.4971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0047 2.1339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6723 2.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4987 2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8462 3.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 0.8030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 2.3671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4528 2.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 3.2314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0190 3.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3626 4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 4.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 -0.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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-1.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 -0.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8247 -2.8049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0618 -1.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7202 -0.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5875 0.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2858 -2.3903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9858 -5.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 -3.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 -4.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1032 -3.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 -0.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 -0.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -0.2007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 1.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6718 0.8997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 2.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 3.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3033 3.4037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2901 -1.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0091 -2.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5255 -4.7144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 13 1 4 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 6 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 1 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 1 0 0 0 35 34 1 6 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 6 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 6 0 0 0 40 42 1 0 0 0 0 42 43 1 6 0 0 0 42 44 1 0 0 0 0 35 44 1 0 0 0 0 44 45 1 1 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 33 49 1 0 0 0 0 49 50 1 1 0 0 0 51 50 1 1 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 1 0 0 0 53 55 1 0 0 0 0 55 56 1 6 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 55 60 1 0 0 0 0 60 61 1 0 0 0 0 51 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 1 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 64 67 1 6 0 0 0 68 67 1 1 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 1 0 0 0 70 72 1 0 0 0 0 72 73 1 6 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 2 0 0 0 0 72 77 1 0 0 0 0 77 78 1 0 0 0 0 68 78 1 0 0 0 0 77 79 1 0 0 0 0 79 80 1 1 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 81 84 1 6 0 0 0 85 84 1 6 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 6 0 0 0 87 89 1 0 0 0 0 89 90 1 1 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 2 0 0 0 0 89 94 1 0 0 0 0 94 95 1 0 0 0 0 85 95 1 0 0 0 0 94 96 1 0 0 0 0 96 97 1 1 0 0 0 96 98 1 0 0 0 0 98 99 1 6 0 0 0 98100 1 0 0 0 0 100101 1 0 0 0 0 85102 1 1 0 0 0 102103 1 0 0 0 0 102104 2 0 0 0 0 68105 1 6 0 0 0 105106 1 0 0 0 0 105107 2 0 0 0 0 51108 1 6 0 0 0 108109 1 0 0 0 0 108110 2 0 0 0 0 49111 1 0 0 0 0 28111 1 0 0 0 0 111112 1 1 0 0 0 26113 1 0 0 0 0 113114 1 6 0 0 0 113115 1 0 0 0 0 21115 1 0 0 0 0 115116 1 1 0 0 0 18117 1 1 0 0 0 117118 1 0 0 0 0 118119 2 0 0 0 0 118120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 129128 1 4 0 0 0 129130 2 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 135136 1 0 0 0 0 16137 1 1 0 0 0 18138 1 6 0 0 0 21139 1 1 0 0 0 23140 1 1 0 0 0 26141 1 6 0 0 0 28142 1 6 0 0 0 30143 1 6 0 0 0 33144 1 6 0 0 0 35145 1 1 0 0 0 37146 1 1 0 0 0 40147 1 1 0 0 0 42148 1 1 0 0 0 44149 1 6 0 0 0 49150 1 6 0 0 0 53151 1 6 0 0 0 55152 1 1 0 0 0 62153 1 6 0 0 0 64154 1 1 0 0 0 70155 1 6 0 0 0 72156 1 1 0 0 0 79157 1 6 0 0 0 81158 1 1 0 0 0 87159 1 1 0 0 0 89160 1 6 0 0 0 96161 1 6 0 0 0 98162 1 1 0 0 0 111163 1 1 0 0 0 113164 1 1 0 0 0 115165 1 6 0 0 0 M END > FDB028710 > foodb > [H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCC=CCCCCCC)[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@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O > InChI=1S/C90H154N4O42/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/h17,19,33,35,52-63,65-84,95-100,105-109,111-118H,7-16,18,20-32,34,36-47H2,1-6H3,(H,91,102)(H,92,103)(H,93,104)(H,94,110)(H,119,120)(H,121,122)(H,123,124)/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 > CLNUHLBTYWIOBD-OWUJQMNRSA-N > C90H154N4O42 > 1964.1874 > 1963.003765072 > 42 > 208.47220216000613 > 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-(octadec-11-enamido)octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-3-acetamido-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-3-acetamido-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0.89 > -0.39789560600000207 > -3.80 > 1 > 6 > -3 > 2.773637124283012 > 2.2577427197345887 > -3.9476121977780165 > 740.5000000000003 > 467.0780999999999 > 63 > 0 > 3.15e-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-(octadec-11-enamido)octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-3-acetamido-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-3-acetamido-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > FDB028710 > Ganglioside GT2 (d18:1/18:1(11Z)) $$$$