Mrv1652310011601232D 92 95 0 0 1 0 999 V2000 9.1421 13.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 13.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1029 14.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3974 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0803 11.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 10.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5526 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 11.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9989 13.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5526 12.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7349 14.1301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3051 11.6927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9224 8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6151 10.8059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1401 9.3770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0901 12.2349 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5916 13.3177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7901 12.2349 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1599 9.3770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6731 12.2230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0276 11.5204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5526 10.0914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5026 12.9493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6849 10.8059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2651 13.6638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3349 9.3770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6151 12.2349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8164 13.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 10.8059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0901 13.6638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3776 11.5204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0974 10.0914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8526 12.9493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1844 15.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 14.3783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2236 12.7874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3776 12.9493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 7.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7123 11.4446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 7.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 10.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 7.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0901 10.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6308 12.5392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 12.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5101 14.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 7.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1618 10.8803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 7.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 10.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8979 11.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 11.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3776 10.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 12.9493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 11.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 14.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4091 15.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8164 15.7210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 10.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 9.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 12.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 10.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 12.9493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5526 11.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1844 13.5658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 14.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3669 13.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 9.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4484 12.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 9.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4401 10.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 9.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6776 11.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9596 13.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 12.9493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5299 11.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4401 12.2349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 10.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9151 12.2349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 11.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6776 14.3783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 10.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 11.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2330 12.4521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 10.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9151 13.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 12.2349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 10.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4401 13.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 4 0 0 0 11 2 1 4 0 0 0 12 3 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 15 6 1 0 0 0 0 16 7 1 1 0 0 0 17 8 1 1 0 0 0 18 9 1 1 0 0 0 19 12 1 0 0 0 0 21 13 1 0 0 0 0 22 14 1 0 0 0 0 23 16 1 0 0 0 0 24 17 1 0 0 0 0 25 18 1 0 0 0 0 28 15 1 0 0 0 0 28 21 1 0 0 0 0 29 20 1 0 0 0 0 29 23 1 0 0 0 0 30 19 1 0 0 0 0 30 22 1 0 0 0 0 31 24 1 0 0 0 0 31 26 1 0 0 0 0 32 25 1 0 0 0 0 32 27 1 0 0 0 0 33 20 1 0 0 0 0 34 26 1 0 0 0 0 35 27 1 0 0 0 0 37 3 1 0 0 0 0 37 36 1 1 0 0 0 38 10 2 0 0 0 0 19 38 1 6 0 0 0 39 11 2 0 0 0 0 20 39 1 6 0 0 0 40 4 2 0 0 0 0 41 5 1 0 0 0 0 42 6 1 0 0 0 0 43 7 1 0 0 0 0 44 8 1 0 0 0 0 45 9 1 0 0 0 0 46 10 1 0 0 0 0 47 11 1 0 0 0 0 12 48 1 6 0 0 0 13 49 1 6 0 0 0 14 50 1 6 0 0 0 15 51 1 6 0 0 0 21 52 1 6 0 0 0 22 53 1 1 0 0 0 23 54 1 6 0 0 0 24 55 1 1 0 0 0 25 56 1 1 0 0 0 26 57 1 6 0 0 0 27 58 1 6 0 0 0 59 36 2 0 0 0 0 60 36 1 0 0 0 0 61 16 1 0 0 0 0 61 33 1 0 0 0 0 62 17 1 0 0 0 0 62 34 1 0 0 0 0 63 18 1 0 0 0 0 63 35 1 0 0 0 0 28 64 1 6 0 0 0 34 64 1 1 0 0 0 29 65 1 1 0 0 0 35 65 1 1 0 0 0 31 66 1 1 0 0 0 33 66 1 1 0 0 0 67 30 1 0 0 0 0 67 37 1 0 0 0 0 32 68 1 1 0 0 0 37 68 1 6 0 0 0 12 69 1 1 0 0 0 13 70 1 6 0 0 0 14 71 1 6 0 0 0 15 72 1 6 0 0 0 16 73 1 6 0 0 0 17 74 1 6 0 0 0 18 75 1 6 0 0 0 19 76 1 6 0 0 0 20 77 1 1 0 0 0 21 78 1 6 0 0 0 22 79 1 6 0 0 0 23 80 1 1 0 0 0 24 81 1 6 0 0 0 25 82 1 6 0 0 0 26 83 1 1 0 0 0 27 84 1 1 0 0 0 28 85 1 1 0 0 0 29 86 1 1 0 0 0 87 30 1 0 0 0 0 31 88 1 1 0 0 0 32 89 1 6 0 0 0 33 90 1 6 0 0 0 34 91 1 6 0 0 0 35 92 1 6 0 0 0 M END > BMDB0006589 > bmdb > [H][C@@](O)(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@@]1([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]2([H])[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]3([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]([H])([C@]([H])(O)CO)[C@]([H])(O)[C@@]([H])(O)C=O)[C@]3([H])O)[C@]2([H])N=C(C)O)[C@]1([H])O)C(O)=O > InChI=1S/C37H62N2O29/c1-10(46)38-19-12(48)3-37(36(59)60,67-30(19)22(53)14(50)5-41)68-32-25(56)18(9-45)63-35(27(32)58)65-29-20(39-11(2)47)33(61-16(7-43)23(29)54)66-31-24(55)17(8-44)62-34(26(31)57)64-28(15(51)6-42)21(52)13(49)4-40/h4,12-35,41-45,48-58H,3,5-9H2,1-2H3,(H,38,46)(H,39,47)(H,59,60)/t12-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29-,30?,31+,32-,33-,34-,35-,37-/m0/s1 > QUOQJNYANJQSDA-YCJBQFHJSA-N > C37H62N2O29 > 998.888 > 998.343823984 > 31 > 130 > 94.02884146261313 > 0 > 19 > 0 > 0 > (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > -2.96 > -10.307163140490081 > -0.76 > 1 > 4 > -1 > 5.189815038910762 > 2.8898271844278165 > 1.9707468660523024 > 517.0700000000002 > 207.00150000000016 > 22 > 0 > 1.75e+02 g/l > (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0006589 > Sialyllacto-N-tetraose a > LS-Tetrasaccharide a; LSTa; O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Glucose; O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose; Sialyllacto-N-tetraose a; SLNT-a $$$$