Mrv1652305221921282D 132138 0 0 1 0 999 V2000 3.5724 3.7125 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 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 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 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 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 -3.5724 -1.2375 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 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 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 -0.7145 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 2 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 -5.7158 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 1 0 0 0 13 2 1 6 0 0 0 14 3 1 4 0 0 0 15 4 1 4 0 0 0 16 5 1 0 0 0 0 17 6 1 0 0 0 0 18 7 1 1 0 0 0 19 8 1 6 0 0 0 20 9 1 1 0 0 0 21 10 1 6 0 0 0 22 11 1 0 0 0 0 25 12 1 0 0 0 0 26 13 1 0 0 0 0 27 16 1 0 0 0 0 28 18 1 0 0 0 0 29 19 1 0 0 0 0 30 22 1 0 0 0 0 31 25 1 0 0 0 0 32 26 1 0 0 0 0 33 28 1 0 0 0 0 34 29 1 0 0 0 0 35 31 1 0 0 0 0 36 32 1 0 0 0 0 37 33 1 0 0 0 0 38 34 1 0 0 0 0 40 17 1 0 0 0 0 40 27 1 0 0 0 0 41 20 1 0 0 0 0 42 21 1 0 0 0 0 43 23 1 0 0 0 0 43 41 1 0 0 0 0 44 24 1 0 0 0 0 44 42 1 0 0 0 0 45 30 1 0 0 0 0 45 39 1 0 0 0 0 46 23 1 0 0 0 0 47 24 1 0 0 0 0 48 35 1 0 0 0 0 49 36 1 0 0 0 0 50 37 1 0 0 0 0 51 38 1 0 0 0 0 52 39 1 0 0 0 0 53 14 2 0 0 0 0 23 53 1 6 0 0 0 54 15 2 0 0 0 0 24 54 1 1 0 0 0 55 5 2 0 0 0 0 56 6 1 0 0 0 0 57 7 1 0 0 0 0 58 8 1 0 0 0 0 59 9 1 0 0 0 0 60 10 1 0 0 0 0 61 14 1 0 0 0 0 62 15 1 0 0 0 0 16 63 1 1 0 0 0 17 64 1 6 0 0 0 25 65 1 1 0 0 0 26 66 1 6 0 0 0 27 67 1 1 0 0 0 28 68 1 1 0 0 0 29 69 1 6 0 0 0 30 70 1 1 0 0 0 31 71 1 1 0 0 0 32 72 1 6 0 0 0 33 73 1 1 0 0 0 34 74 1 1 0 0 0 35 75 1 1 0 0 0 36 76 1 6 0 0 0 37 77 1 1 0 0 0 38 78 1 1 0 0 0 39 79 1 6 0 0 0 80 11 1 0 0 0 0 46 80 1 1 0 0 0 81 12 1 0 0 0 0 81 48 1 0 0 0 0 82 13 1 0 0 0 0 82 49 1 0 0 0 0 83 18 1 0 0 0 0 83 50 1 0 0 0 0 84 19 1 0 0 0 0 84 51 1 0 0 0 0 85 20 1 0 0 0 0 85 46 1 0 0 0 0 86 21 1 0 0 0 0 86 47 1 0 0 0 0 87 22 1 0 0 0 0 87 52 1 0 0 0 0 40 88 1 1 0 0 0 52 88 1 1 0 0 0 42 89 1 1 0 0 0 48 89 1 6 0 0 0 41 90 1 6 0 0 0 50 90 1 1 0 0 0 43 91 1 6 0 0 0 49 91 1 1 0 0 0 44 92 1 1 0 0 0 51 92 1 6 0 0 0 93 45 1 0 0 0 0 47 93 1 6 0 0 0 12 94 1 6 0 0 0 13 95 1 1 0 0 0 16 96 1 1 0 0 0 17 97 1 6 0 0 0 18 98 1 6 0 0 0 19 99 1 1 0 0 0 20100 1 6 0 0 0 21101 1 1 0 0 0 102 22 1 0 0 0 0 23103 1 1 0 0 0 24104 1 6 0 0 0 25105 1 6 0 0 0 26106 1 1 0 0 0 27107 1 1 0 0 0 28108 1 6 0 0 0 29109 1 1 0 0 0 30110 1 6 0 0 0 31111 1 6 0 0 0 32112 1 1 0 0 0 33113 1 6 0 0 0 34114 1 1 0 0 0 35115 1 1 0 0 0 36116 1 6 0 0 0 37117 1 1 0 0 0 38118 1 6 0 0 0 39119 1 1 0 0 0 40120 1 1 0 0 0 41121 1 1 0 0 0 42122 1 6 0 0 0 43123 1 6 0 0 0 44124 1 1 0 0 0 125 45 1 0 0 0 0 46126 1 6 0 0 0 47127 1 1 0 0 0 48128 1 1 0 0 0 49129 1 6 0 0 0 50130 1 6 0 0 0 51131 1 1 0 0 0 52132 1 6 0 0 0 M END > FDB024008 > foodb > [H][C@@](O)(CO)[C@@]([H])(O[C@]1([H])OC([H])(CO[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])O)[C@]([H])(O[C@]3([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]3([H])O)[C@@]2([H])N=C(C)O)[C@]([H])(O)C([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]3([H])O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]2([H])N=C(C)O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O > InChI=1S/C52H88N2O39/c1-12-25(65)31(71)35(75)48(81-12)89-42-21(10-60)86-47(24(54-15(4)62)44(42)92-51-38(78)34(74)29(69)19(8-58)84-51)93-45-30(70)22(87-52(39(45)79)88-40(17(64)6-56)27(67)16(63)5-55)11-80-46-23(53-14(3)61)43(91-49-36(76)32(72)26(66)13(2)82-49)41(20(9-59)85-46)90-50-37(77)33(73)28(68)18(7-57)83-50/h5,12-13,16-52,56-60,63-79H,6-11H2,1-4H3,(H,53,61)(H,54,62)/t12-,13-,16-,17+,18+,19+,20+,21+,22?,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45?,46+,47-,48-,49-,50-,51-,52-/m0/s1 > BCENFJUGBDUPJS-JTGDLCLGSA-N > C52H88N2O39 > 1365.2451 > 1364.496421084 > 41 > 181 > 129.6426249518796 > 0 > 24 > 0 > 0 > N-[(2R,3R,4R,5S,6R)-2-{[(3S,5R,6S)-3,5-dihydroxy-4-{[(2S,3R,4R,5S,6R)-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]ethanimidic acid > -1.92 > -12.807252282666663 > -0.73 > 1 > 7 > 0 > 5.751774080888405 > 5.148692115810898 > -3.8894382594559334 > 656.5300000000004 > 284.39730000000014 > 26 > 0 > 2.57e+02 g/l > N-[(2R,3R,4R,5S,6R)-2-{[(3S,5R,6S)-3,5-dihydroxy-4-{[(2S,3R,4R,5S,6R)-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]ethanimidic acid > 0 > FDB024008 > Difucosyllacto-N-hexaose b $$$$