Mrv0541 02231220442D 68 70 0 0 1 0 999 V2000 15.1809 -11.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3080 -10.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4513 -9.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4842 -6.9428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1658 -10.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3243 -13.0197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7369 -11.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3080 -9.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3091 -7.7678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4665 -13.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7216 -4.7994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7520 -11.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6580 -10.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8342 -6.9428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8955 -9.9408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0224 -7.7678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1658 -9.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3091 -9.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8342 -4.6888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3231 -12.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7381 -6.9428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0237 -8.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3243 -13.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5967 -4.7994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3091 -4.0848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3160 -11.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4712 -12.1388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8955 -13.8447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0717 -4.7994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2230 -10.7315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8955 -11.3698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8955 -13.0197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1809 -12.6072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6099 -12.6072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0224 -10.2428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6099 -11.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7369 -10.6553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0224 -9.4178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4665 -13.0197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4513 -10.2428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7369 -9.0054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4842 -5.5138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0717 -6.2283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3091 -5.5138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3091 -6.9428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.7216 -6.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7520 -12.6072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4830 -10.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2467 -6.2283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8803 -10.2428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7369 -8.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8803 -9.4178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5948 -9.0054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8342 -5.5138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4106 -10.8748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5948 -8.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0375 -13.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6099 -14.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0237 -7.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0092 -5.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4842 -4.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6099 -15.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1285 -11.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0717 -3.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7533 -11.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5658 -11.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6094 -12.2773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7417 -6.7999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 33 1 0 0 0 0 31 2 1 6 0 0 0 35 2 1 1 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 43 1 0 0 0 0 4 45 1 0 0 0 0 40 5 1 1 0 0 0 50 5 1 1 0 0 0 34 6 1 6 0 0 0 37 7 1 6 0 0 0 38 8 1 1 0 0 0 45 9 1 1 0 0 0 9 56 1 0 0 0 0 39 10 1 6 0 0 0 44 11 1 1 0 0 0 47 12 1 1 0 0 0 13 48 1 0 0 0 0 49 14 1 6 0 0 0 15 48 2 0 0 0 0 16 51 1 0 0 0 0 52 17 1 1 0 0 0 53 18 1 1 0 0 0 54 19 1 1 0 0 0 20 57 1 0 0 0 0 21 59 1 0 0 0 0 22 59 2 0 0 0 0 23 58 2 0 0 0 0 24 60 1 0 0 0 0 25 61 2 0 0 0 0 26 63 2 0 0 0 0 27 65 2 0 0 0 0 32 28 1 1 0 0 0 28 58 1 0 0 0 0 42 29 1 6 0 0 0 29 61 1 0 0 0 0 55 30 1 1 0 0 0 30 65 1 0 0 0 0 31 36 1 0 0 0 0 31 48 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 39 1 0 0 0 0 33 67 1 1 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 39 47 1 0 0 0 0 41 51 1 1 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 43 49 1 0 0 0 0 43 68 1 6 0 0 0 44 46 1 0 0 0 0 45 46 1 0 0 0 0 45 59 1 0 0 0 0 47 57 1 0 0 0 0 49 54 1 0 0 0 0 50 52 1 0 0 0 0 50 55 1 0 0 0 0 52 53 1 0 0 0 0 53 56 1 0 0 0 0 54 60 1 0 0 0 0 55 63 1 0 0 0 0 58 62 1 0 0 0 0 61 64 1 0 0 0 0 65 66 1 0 0 0 0 M END > BMDB0006588 > bmdb > [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O)[C@@H](NC(C)=O)C=O)C(O)=O)[C@H](O)[C@H](O)CO > InChI=1S/C36H59N3O27/c1-11(44)37-14(6-40)28(25(54)19(51)10-61-35(33(57)58)4-15(47)21(38-12(2)45)29(64-35)23(52)17(49)7-41)63-32-27(56)31(26(55)20(9-43)62-32)66-36(34(59)60)5-16(48)22(39-13(3)46)30(65-36)24(53)18(50)8-42/h6,14-32,41-43,47-56H,4-5,7-10H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)(H,57,58)(H,59,60)/t14-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32-,35+,36-/m0/s1 > SKJCZIMWAATHMG-CZYIXMLQSA-N > C36H59N3O27 > 965.8576 > 965.333593697 > 27 > 90.52737606672908 > 0 > 18 > 0 > 0 > (2R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-acetamido-2,3-dihydroxy-6-oxohexyl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > -2.53 > -10.431699295666666 > -1.45 > 1 > 3 > -2 > 3.20080319779832 > 2.5984396235431393 > -3.6558033954201417 > 497.3399999999999 > 201.40279999999993 > 23 > 0 > 3.44e+01 g/l > (2R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-acetamido-2,3-dihydroxy-6-oxohexyl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0006588 > Disialosyl galactosyl globoside > disialosyl galactosyl globoside; Disialosylgalactosylgloboside; DSGG; Neuacalpha2-3Galbeta1-3(neuacalpha2-6)galnac; O-(N-acetyl-alpha-neuraminosyl)-(2->6)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->3)-beta-D-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-D-Galactose; O-(N-acetyl-alpha-neuraminosyl)-(2->6)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->3)-beta-delta-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-delta-Galactose $$$$