Mrv1652310011601232D 92 95 0 0 1 0 999 V2000 9.0020 16.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 11.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9627 15.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9402 18.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 12.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 15.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8587 17.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 11.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 16.3573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 8.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1650 18.7947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6500 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7125 8.9645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4750 12.5368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1250 15.3947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4515 17.1698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1250 12.5368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4125 8.9645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5330 18.2644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7125 16.1092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1250 9.6789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7125 13.2513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8875 16.1092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4750 15.3947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8875 10.3934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2375 8.9645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8875 13.2513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6762 17.4519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7125 10.3934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7125 11.8224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8875 14.6802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4750 9.6789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0442 15.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 16.1092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0835 17.7001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 12.5368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 7.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5722 19.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 7.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 7.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 13.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4907 17.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 11.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3700 16.0751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 7.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0217 19.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 7.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 9.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7577 18.5466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 16.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 9.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 13.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 16.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 15.3947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 11.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 15.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6762 14.7664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 16.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 8.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 11.8224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 14.6802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 9.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 13.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 11.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0442 16.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2267 16.8876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 8.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3082 17.9822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 8.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 8.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 13.2513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 16.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 16.6395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 13.2513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 17.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 16.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 10.3934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 13.9658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 15.3947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 16.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 11.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 9.6789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 12.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4887 17.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 9.6789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 11.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 14.6802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 10.3934 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 6 0 0 0 18 9 1 6 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 18 1 0 0 0 0 24 16 1 0 0 0 0 25 20 1 0 0 0 0 26 23 1 0 0 0 0 27 26 1 0 0 0 0 29 15 1 0 0 0 0 29 21 1 0 0 0 0 30 17 1 0 0 0 0 30 25 1 0 0 0 0 31 19 1 0 0 0 0 31 22 1 1 0 0 0 32 24 1 0 0 0 0 32 28 1 0 0 0 0 33 20 1 0 0 0 0 34 27 1 0 0 0 0 35 28 1 0 0 0 0 37 3 1 0 0 0 0 37 36 1 6 0 0 0 38 10 2 0 0 0 0 19 38 1 1 0 0 0 39 11 2 0 0 0 0 20 39 1 1 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 10 1 0 0 0 0 46 11 1 0 0 0 0 12 47 1 1 0 0 0 13 48 1 6 0 0 0 14 49 1 1 0 0 0 15 50 1 6 0 0 0 21 51 1 6 0 0 0 22 52 1 6 0 0 0 23 53 1 1 0 0 0 24 54 1 1 0 0 0 25 55 1 6 0 0 0 26 56 1 6 0 0 0 27 57 1 6 0 0 0 28 58 1 6 0 0 0 59 36 2 0 0 0 0 60 36 1 0 0 0 0 61 9 1 0 0 0 0 37 61 1 1 0 0 0 62 16 1 0 0 0 0 62 35 1 0 0 0 0 63 17 1 0 0 0 0 63 33 1 0 0 0 0 64 18 1 0 0 0 0 64 34 1 0 0 0 0 29 65 1 6 0 0 0 35 65 1 1 0 0 0 30 66 1 6 0 0 0 34 66 1 1 0 0 0 32 67 1 6 0 0 0 33 67 1 6 0 0 0 68 31 1 0 0 0 0 68 37 1 0 0 0 0 12 69 1 6 0 0 0 13 70 1 6 0 0 0 14 71 1 1 0 0 0 15 72 1 6 0 0 0 16 73 1 6 0 0 0 17 74 1 1 0 0 0 18 75 1 1 0 0 0 19 76 1 1 0 0 0 20 77 1 6 0 0 0 21 78 1 6 0 0 0 22 79 1 1 0 0 0 23 80 1 6 0 0 0 24 81 1 6 0 0 0 25 82 1 1 0 0 0 26 83 1 6 0 0 0 27 84 1 1 0 0 0 28 85 1 1 0 0 0 29 86 1 1 0 0 0 30 87 1 6 0 0 0 31 88 1 6 0 0 0 32 89 1 6 0 0 0 33 90 1 1 0 0 0 34 91 1 6 0 0 0 35 92 1 6 0 0 0 M END > BMDB0006593 > bmdb > [H][C@@](O)(CO)[C@@]([H])(O)[C@]1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(OC[C@]1([H])O[C@@]([H])(O[C@]2([H])[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@]([H])(N=C(C)O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O)C(O)=O > InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-23(53)26(56)27(57)34(64-18)66-30-17(8-44)63-33(20(25(30)55)39-11(2)46)67-32-24(54)16(7-43)62-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(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 > SXMGGNXBTZBGLU-WXMGTGKJSA-N > C37H62N2O29 > 998.888 > 998.343823984 > 31 > 130 > 93.11049842934963 > 0 > 19 > 0 > 0 > (2R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,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}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > -3.05 > -10.29902510377063 > -0.83 > 1 > 4 > -1 > 5.229698630165339 > 2.9271615312086503 > 1.973155279298783 > 517.0700000000002 > 207.00150000000016 > 22 > 0 > 1.48e+02 g/l > LSTc > 0 > BMDB0006593 > Sialyllacto-N-neotetraose c > LS-tetrasaccharide c; LSTc; O-(N-acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-D-Glucose; O-(N-acetyl-alpha-neuraminosyl)-(2->6)-O-beta-delta-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-delta-Glucose; Sialyllacto-N-neotetraose c; SLNT-c $$$$