Mrv1652310011601242D 91 94 0 0 1 0 999 V2000 4.2355 2.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 12.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 10.9552 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 -0.4484 9.1162 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 0.9355 7.9993 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 4.6480 2.9980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5290 11.8017 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 2.0795 11.2374 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 0.1836 9.6465 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 1.7605 7.9993 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 1.4475 10.7071 0.0000 C 0 0 2 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 5.4730 2.9980 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 0.9588 9.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 8.7138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8855 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4730 4.4270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4105 7.9993 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 1.5908 9.8946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9980 5.8559 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 1.7605 5.1414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6480 4.4270 0.0000 C 0 0 2 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 3.7733 10.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 10.1427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6723 10.9892 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 -0.3052 8.3037 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 0.5230 8.7138 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 -0.2462 12.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 7.2849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 12.0498 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 0.0403 10.4589 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 5.8855 2.2836 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 1.1021 8.5518 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 6.7105 3.7125 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 4.2355 7.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4053 9.8946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 11.2374 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 7.2849 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 2.3660 9.6124 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 5.0605 2.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 11.5195 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 0.3268 8.8340 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 2.5855 7.9993 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 2.2228 10.4249 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 6.2980 2.9980 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 0.8155 10.1768 0.0000 H 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 6.2980 4.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 3.7125 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 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 1.3773 9.0977 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 2.5855 9.4283 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 5.0605 5.1414 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 10 1 1 6 0 0 0 11 2 1 4 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 6 0 0 0 38 11 2 0 0 0 0 19 38 1 1 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 1 0 0 0 14 48 1 1 0 0 0 15 49 1 6 0 0 0 16 50 1 1 0 0 0 21 51 1 6 0 0 0 22 52 1 1 0 0 0 53 23 1 0 0 0 0 24 54 1 6 0 0 0 25 55 1 6 0 0 0 26 56 1 6 0 0 0 27 57 1 1 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 34 64 1 6 0 0 0 31 65 1 1 0 0 0 35 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 1 0 0 0 10 68 1 1 0 0 0 13 69 1 6 0 0 0 14 70 1 1 0 0 0 15 71 1 6 0 0 0 16 72 1 1 0 0 0 17 73 1 1 0 0 0 18 74 1 6 0 0 0 19 75 1 1 0 0 0 20 76 1 1 0 0 0 21 77 1 1 0 0 0 22 78 1 1 0 0 0 79 23 1 0 0 0 0 24 80 1 1 0 0 0 25 81 1 1 0 0 0 26 82 1 6 0 0 0 27 83 1 6 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 1 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 1 0 0 0 M END > BMDB0006633 > 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])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[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@@]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)64-29-18(9-44)62-33(63-28(16(50)7-42)22(52)14(48)5-40)20(39-12(3)46)31(29)65-35-27(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 > ARDCDNROJUBBMX-VIFKXEROSA-N > C37H62N2O28 > 982.889 > 982.348909364 > 30 > 129 > 92.38144891369933 > 0 > 18 > 0 > 0 > (2S,4S,5R,6S)-2-{[(2R,3R,4R,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4S,5S,6R)-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-2-{[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxy}-5-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > -2.72 > -9.260259135254682 > -0.80 > 1 > 4 > -1 > 5.180725761419357 > 2.889786392181769 > 1.970741275704273 > 496.8400000000002 > 205.45780000000016 > 21 > 0 > 1.56e+02 g/l > sialyl lea tetra > 0 > BMDB0006633 > Sialyl Lea tetra > NeuAca2->3Galb1->3(Fuca1->4)GlcNAc ; O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)- D-Galactose; O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)- D-Galactose $$$$