Mrv1652310011601242D 91 94 0 0 1 0 999 V2000 0.9355 7.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1005 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 7.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7550 2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 2.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 7.9993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3252 0.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6118 1.6553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2860 0.8088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9355 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6480 2.9980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9980 4.4270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8365 1.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 5.8559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1730 8.7138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3020 4.4270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4293 1.6212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4730 2.9980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9980 8.7138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4105 7.9993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4730 4.4270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5230 4.4270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4105 5.1414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2045 1.9034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9980 5.8559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8855 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7605 5.1414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9980 7.2849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6480 4.4270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7550 3.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1230 2.9980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6932 0.5606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 6.5704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 2.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 1.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 2.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 2.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 2.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1820 -0.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 5.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2437 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 2.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9180 0.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 2.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 9.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7973 2.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 2.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 9.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 7.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 5.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6118 4.3408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5303 3.2462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 7.2849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 5.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 5.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 6.5704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3478 2.7159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 8.7138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4685 0.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 4.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 1.3391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 4.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 2.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 4.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9798 2.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 6.5704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 9.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0613 1.0909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 2.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 8.7138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 7.9993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2980 4.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 5.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 5.8559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4076 2.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 5.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2980 2.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 5.8559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 7.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 5.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 0 0 0 11 2 1 0 0 0 0 12 3 1 4 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 0 0 0 0 17 8 1 1 0 0 0 18 9 1 1 0 0 0 19 13 1 0 0 0 0 21 10 1 0 0 0 0 22 14 1 0 0 0 0 23 15 1 0 0 0 0 24 17 1 0 0 0 0 25 21 1 0 0 0 0 26 25 1 0 0 0 0 28 16 1 0 0 0 0 28 22 1 0 0 0 0 29 18 1 0 0 0 0 30 19 1 0 0 0 0 30 23 1 6 0 0 0 31 20 1 0 0 0 0 31 29 1 0 0 0 0 32 24 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 4 1 0 0 0 0 37 36 1 1 0 0 0 38 11 2 0 0 0 0 38 19 1 4 0 0 0 39 12 2 0 0 0 0 20 39 1 6 0 0 0 40 5 1 0 0 0 0 41 6 1 0 0 0 0 42 7 2 0 0 0 0 43 8 1 0 0 0 0 44 9 1 0 0 0 0 45 11 1 0 0 0 0 46 12 1 0 0 0 0 13 47 1 6 0 0 0 14 48 1 1 0 0 0 15 49 1 1 0 0 0 16 50 1 1 0 0 0 21 51 1 1 0 0 0 22 52 1 1 0 0 0 23 53 1 6 0 0 0 24 54 1 1 0 0 0 25 55 1 1 0 0 0 26 56 1 1 0 0 0 27 57 1 6 0 0 0 58 36 2 0 0 0 0 59 36 1 0 0 0 0 60 10 1 0 0 0 0 60 34 1 0 0 0 0 61 17 1 0 0 0 0 61 35 1 0 0 0 0 62 18 1 0 0 0 0 62 33 1 0 0 0 0 28 63 1 6 0 0 0 33 63 1 1 0 0 0 29 64 1 6 0 0 0 35 64 1 1 0 0 0 31 65 1 6 0 0 0 34 65 1 6 0 0 0 66 30 1 0 0 0 0 66 37 1 0 0 0 0 32 67 1 1 0 0 0 37 67 1 6 0 0 0 10 68 1 6 0 0 0 13 69 1 1 0 0 0 14 70 1 1 0 0 0 15 71 1 1 0 0 0 16 72 1 1 0 0 0 17 73 1 6 0 0 0 18 74 1 6 0 0 0 75 19 1 0 0 0 0 20 76 1 1 0 0 0 21 77 1 6 0 0 0 22 78 1 1 0 0 0 23 79 1 6 0 0 0 24 80 1 6 0 0 0 25 81 1 6 0 0 0 26 82 1 1 0 0 0 27 83 1 1 0 0 0 28 84 1 1 0 0 0 29 85 1 1 0 0 0 30 86 1 1 0 0 0 31 87 1 6 0 0 0 32 88 1 6 0 0 0 33 89 1 6 0 0 0 34 90 1 1 0 0 0 35 91 1 6 0 0 0 M END > BMDB0006627 > bmdb > [H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(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@@]2([H])O)[C@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@@]1([H])N=C(C)O)[C@@]([H])(O)C=O > InChI=1S/C37H62N2O28/c1-10-21(51)25(55)26(56)34(60-10)65-31-20(39-12(3)46)33(63-28(16(50)7-42)22(52)14(48)5-40)62-18(9-44)29(31)64-35-27(57)32(24(54)17(8-43)61-35)67-37(36(58)59)4-13(47)19(38-11(2)45)30(66-37)23(53)15(49)6-41/h7,10,13-35,40-41,43-44,47-57H,4-6,8-9H2,1-3H3,(H,38,45)(H,39,46)(H,58,59)/t10-,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 > HQNBIPWULVCDPY-NLQBQSQASA-N > C37H62N2O28 > 982.889 > 982.348909364 > 30 > 129 > 92.976143318234 > 0 > 18 > 0 > 0 > (2S,4S,6R)-2-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2R,3S,4R,5R,6S)-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-{[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxy}-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > -2.73 > -9.261424643819776 > -0.84 > 1 > 4 > -1 > 5.220010648953599 > 2.881504231395284 > 1.9695579423924467 > 496.8400000000002 > 205.45780000000016 > 21 > 0 > 1.43e+02 g/l > sialyl lex tetra > 0 > BMDB0006627 > Sialyl Lex tetra > O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)- D-Galactose; O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)- D-Galactose; Sialyl Lex tetra $$$$