Mrv0541 02231220452D 73 77 0 0 1 0 999 V2000 17.4256 -5.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8545 -7.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7111 -6.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2834 -9.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5677 -5.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5689 -6.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7124 -9.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7670 -6.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2834 -7.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4256 -7.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5677 -7.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8545 -4.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7124 -12.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2834 -12.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9280 -4.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1413 -10.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2834 -10.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7270 -6.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8545 -10.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7111 -8.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9979 -5.9126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8039 -7.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1413 -12.9251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5677 -4.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7738 -9.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4267 -9.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8545 -12.9251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7124 -12.9251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2834 -14.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7124 -14.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8545 -15.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9966 -4.6751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7124 -7.9751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1401 -5.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2821 -5.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9966 -5.5001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5689 -8.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7111 -5.9126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2834 -7.9751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1401 -6.7376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.9979 -8.3875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8545 -7.1501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2821 -6.7376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8545 -5.5001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5689 -9.2125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9979 -9.2125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9966 -7.1501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.5689 -5.9126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.7124 -10.4501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8532 -5.9126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0996 -5.5770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4267 -10.8626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9979 -10.8626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5475 -6.1901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9600 -6.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8545 -9.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4267 -11.6876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9979 -11.6876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9966 -7.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2834 -5.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -7.6583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.1413 -12.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2821 -4.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4267 -8.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2834 -12.9251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1094 -8.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5689 -13.3376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9979 -13.3376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2821 -3.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1413 -7.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5689 -14.1626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.9979 -14.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8545 -14.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 38 1 1 6 0 0 0 2 37 1 0 0 0 0 42 2 1 1 0 0 0 3 38 1 0 0 0 0 3 47 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 35 1 0 0 0 0 50 5 1 6 0 0 0 6 42 1 0 0 0 0 6 48 1 0 0 0 0 46 7 1 6 0 0 0 49 7 1 1 0 0 0 8 50 1 0 0 0 0 8 55 1 0 0 0 0 39 9 1 6 0 0 0 40 10 1 6 0 0 0 43 11 1 1 0 0 0 44 12 1 1 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 58 14 1 1 0 0 0 65 14 1 6 0 0 0 51 15 1 1 0 0 0 52 16 1 6 0 0 0 53 17 1 1 0 0 0 54 18 1 6 0 0 0 19 56 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 61 22 1 1 0 0 0 23 62 1 0 0 0 0 24 63 2 0 0 0 0 25 66 1 0 0 0 0 26 64 2 0 0 0 0 67 27 1 1 0 0 0 68 28 1 6 0 0 0 71 29 1 1 0 0 0 30 72 1 0 0 0 0 31 73 2 0 0 0 0 36 32 1 1 0 0 0 32 63 1 0 0 0 0 41 33 1 1 0 0 0 33 64 1 0 0 0 0 34 40 1 0 0 0 0 34 44 1 0 0 0 0 35 36 1 0 0 0 0 35 43 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 45 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 46 1 0 0 0 0 43 47 1 0 0 0 0 44 48 1 0 0 0 0 45 56 1 6 0 0 0 47 59 1 6 0 0 0 48 60 1 1 0 0 0 49 52 1 0 0 0 0 49 53 1 0 0 0 0 50 51 1 0 0 0 0 51 54 1 0 0 0 0 52 57 1 0 0 0 0 53 58 1 0 0 0 0 54 55 1 0 0 0 0 55 61 1 0 0 0 0 57 62 1 1 0 0 0 61 66 1 0 0 0 0 63 69 1 0 0 0 0 64 70 1 0 0 0 0 65 67 1 0 0 0 0 65 68 1 0 0 0 0 67 71 1 0 0 0 0 68 72 1 0 0 0 0 71 73 1 0 0 0 0 M END > BMDB0006610 > bmdb > CC(=O)N[C@H]1[C@H](O[C@H]2[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@H]2O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@H]3O[C@H](CO)[C@@H](O)C(O[C@@H]4OC([C@H](O)CO)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O > InChI=1S/C40H68N2O31/c1-10(50)41-19-25(59)32(18(9-49)67-36(19)72-34-23(57)16(7-47)65-39(28(34)62)68-30(13(53)4-44)21(55)12(52)3-43)70-40-29(63)35(24(58)17(8-48)66-40)73-37-20(42-11(2)51)33(22(56)15(6-46)64-37)71-38-27(61)26(60)31(69-38)14(54)5-45/h3,12-40,44-49,52-63H,4-9H2,1-2H3,(H,41,50)(H,42,51)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29+,30+,31?,32?,33?,34-,35?,36-,37-,38-,39-,40-/m0/s1 > CECUNSINFZGPFB-GYSAPJFVSA-N > C40H68N2O31 > 1072.9627 > 1072.380603468 > 31 > 100.87652148187328 > 0 > 20 > 0 > 0 > N-[(2S,3R,4R,6R)-2-{[(2R,3R,4S,5S,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-{[(2S,3R,5S,6R)-4-{[(2S,3R,5S,6R)-4-{[(2R,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > -2.28 > -12.998609178666666 > -1.05 > 1 > 5 > 0 > 11.651162508684308 > 11.313928221987439 > -3.6887572997661087 > 531.71 > 221.61469999999983 > 23 > 0 > 9.47e+01 g/l > N-[(2S,3R,4R,6R)-2-{[(2R,3R,4S,5S,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-{[(2S,3R,5S,6R)-4-{[(2S,3R,5S,6R)-4-{[(2R,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > 0 > BMDB0006610 > Lacto-N-neohexaose > bGal(1 -> 4)bGlcNAc(1 -> 3) [b-Gal(1 -> 4)b-GlcNAc(1 -> 6)]bGal(1 -> 4)Glc; Lacto-N-neohexaose; O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)]-O-beta-D-galactopyranosyl-(1->4)- D-Glucose; O-beta-delta-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-[beta-delta-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)]-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose $$$$