Mrv0541 02231220472D 73 77 0 0 1 0 999 V2000 16.6638 -7.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9493 -8.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8073 -8.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8058 -7.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9506 -6.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2363 -8.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0941 -6.4804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0928 -10.1929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0928 -6.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0915 -8.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8058 -9.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6638 -9.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0941 -8.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3796 -5.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3770 -6.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9493 -10.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9480 -7.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9480 -9.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5229 -5.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9506 -5.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5229 -4.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0941 -3.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0928 -11.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5217 -9.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6625 -10.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6638 -6.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6651 -3.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0941 -8.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2363 -11.4305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9506 -10.1929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2363 -13.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2348 -6.8930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6651 -8.9554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2348 -7.7180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5204 -8.1305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3783 -8.1305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9493 -8.1305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0928 -7.7180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5204 -8.9554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8073 -8.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3783 -8.9554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2348 -9.3679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0928 -9.3679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.3796 -6.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6651 -8.1305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.3796 -7.7180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9506 -7.7180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.6651 -6.4804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.5217 -7.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0915 -8.1305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3770 -7.7180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2348 -10.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6625 -8.1305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.0941 -5.6554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6625 -8.9554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3770 -9.3679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.8085 -5.2430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.6651 -5.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8073 -10.6054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.8085 -4.4179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.0941 -4.0054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.3796 -4.4179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9493 -6.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8073 -11.4305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.5217 -10.1929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3770 -10.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6651 -4.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3796 -9.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5217 -11.8430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9493 -5.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2363 -10.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3796 -10.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5217 -12.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36 1 1 1 0 0 0 37 1 1 6 0 0 0 2 37 1 0 0 0 0 2 42 1 0 0 0 0 3 40 1 0 0 0 0 3 43 1 0 0 0 0 35 4 1 6 0 0 0 50 4 1 6 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 47 6 1 6 0 0 0 6 49 1 0 0 0 0 7 44 1 0 0 0 0 54 7 1 6 0 0 0 43 8 1 1 0 0 0 59 8 1 6 0 0 0 38 9 1 1 0 0 0 10 50 1 0 0 0 0 10 56 1 0 0 0 0 39 11 1 1 0 0 0 41 12 1 6 0 0 0 46 13 1 6 0 0 0 14 54 1 0 0 0 0 14 62 1 0 0 0 0 51 15 1 1 0 0 0 16 52 1 0 0 0 0 53 17 1 6 0 0 0 55 18 1 6 0 0 0 57 19 1 1 0 0 0 20 58 1 0 0 0 0 60 21 1 6 0 0 0 61 22 1 6 0 0 0 64 23 1 1 0 0 0 65 24 1 6 0 0 0 25 66 1 0 0 0 0 26 63 2 0 0 0 0 27 67 1 0 0 0 0 28 68 2 0 0 0 0 69 29 1 1 0 0 0 30 71 1 0 0 0 0 31 73 2 0 0 0 0 34 32 1 1 0 0 0 32 63 1 0 0 0 0 45 33 1 1 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 34 37 1 0 0 0 0 35 39 1 0 0 0 0 36 38 1 0 0 0 0 36 41 1 0 0 0 0 38 40 1 0 0 0 0 39 42 1 0 0 0 0 40 49 1 0 0 0 0 41 43 1 0 0 0 0 42 52 1 6 0 0 0 44 46 1 0 0 0 0 44 48 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 48 58 1 6 0 0 0 50 51 1 0 0 0 0 51 53 1 0 0 0 0 53 55 1 0 0 0 0 54 57 1 0 0 0 0 55 56 1 0 0 0 0 56 66 1 6 0 0 0 57 60 1 0 0 0 0 59 64 1 0 0 0 0 59 65 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 67 1 6 0 0 0 63 70 1 0 0 0 0 64 69 1 0 0 0 0 65 71 1 0 0 0 0 68 72 1 0 0 0 0 69 73 1 0 0 0 0 M END > BMDB0006628 > bmdb > CC(=O)N[C@@H]1[C@@H](O)C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OCC1O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H]1O > InChI=1S/C40H68N2O31/c1-10(49)41-19-26(58)33(71-38-29(61)27(59)22(54)14(5-45)66-38)17(8-48)68-36(19)64-9-18-25(57)35(31(63)40(69-18)70-32(13(52)4-44)21(53)12(51)3-43)73-37-20(42-11(2)50)34(24(56)16(7-47)65-37)72-39-30(62)28(60)23(55)15(6-46)67-39/h3,12-40,44-48,51-63H,4-9H2,1-2H3,(H,41,49)(H,42,50)/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 > ZDZMLVPSYYRJNI-CYQYEHMMSA-N > C40H68N2O31 > 1072.9627 > 1072.380603468 > 31 > 101.57430076943805 > 0 > 20 > 0 > 0 > N-[(2R,3R,4R,6R)-2-{[(3S,4S,5R,6S)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]methoxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide > -2.35 > -12.998609178666666 > -1.03 > 1 > 5 > 0 > 11.650581242622787 > 11.312674527042548 > -3.688757299769726 > 531.71 > 221.61469999999983 > 22 > 0 > 9.91e+01 g/l > N-[(2R,3R,4R,6R)-2-{[(3S,4S,5R,6S)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]methoxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide > 0 > BMDB0006628 > p-Lacto-N-hexaose > lacto-N-hexaose; O-beta-D-galactopyranosyl-(1->3)-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->3)-O-beta-D-galactopyranosyl-(1->4)- D-Glucose; O-beta-delta-galactopyranosyl-(1->3)-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->3)-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose; p-Lacto-N-hexaose; para-lacto-N-hexaose; pLNH $$$$