Mrv0541 02231220472D 83 88 0 0 0 0 999 V2000 17.9156 -8.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0426 -6.2392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6301 -9.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2176 -6.2392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4867 -10.6661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2800 -5.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4550 -5.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4867 -12.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7722 -9.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2011 -13.5536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6301 -11.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2011 -8.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4867 -15.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4867 -7.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2802 -7.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3926 -4.8102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5175 -7.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2176 -3.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0577 -14.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3426 -6.2392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9156 -15.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8675 -3.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4867 -17.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3426 -4.8102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6301 -14.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3446 -9.8411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9156 -18.0911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3446 -17.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3433 -8.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7722 -11.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6288 -10.6661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0590 -16.0286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3433 -11.9036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3433 -14.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9143 -8.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0590 -8.6036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0577 -13.1411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6301 -6.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3446 -7.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3446 -8.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9156 -7.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6301 -8.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9156 -9.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9156 -10.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2011 -9.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2011 -11.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8675 -6.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6301 -5.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4867 -9.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2011 -6.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2800 -6.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2176 -4.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2011 -11.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1051 -6.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7722 -13.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4867 -14.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6301 -4.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7722 -14.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4867 -13.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5175 -6.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1051 -5.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4550 -4.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8675 -4.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2011 -14.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0577 -9.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2011 -16.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0590 -9.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5175 -4.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2011 -16.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9156 -14.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6926 -4.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9156 -17.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6301 -16.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6301 -16.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3433 -9.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0577 -10.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7736 -9.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3433 -13.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6288 -9.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3446 -15.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3433 -11.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6288 -13.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9143 -9.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 38 1 0 0 0 0 2 47 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 38 1 0 0 0 0 4 48 1 0 0 0 0 5 46 1 0 0 0 0 5 49 1 0 0 0 0 6 47 1 0 0 0 0 6 61 1 0 0 0 0 7 48 1 0 0 0 0 7 63 1 0 0 0 0 8 53 1 0 0 0 0 8 59 1 0 0 0 0 9 49 1 0 0 0 0 9 65 1 0 0 0 0 10 59 1 0 0 0 0 10 64 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 56 1 0 0 0 0 13 66 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 54 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 20 60 1 0 0 0 0 21 66 1 0 0 0 0 21 74 1 0 0 0 0 22 62 1 0 0 0 0 23 69 1 0 0 0 0 24 68 1 0 0 0 0 25 70 1 0 0 0 0 26 67 2 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 34 78 2 0 0 0 0 35 83 2 0 0 0 0 36 40 1 0 0 0 0 36 67 1 0 0 0 0 37 55 1 0 0 0 0 37 78 1 0 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 39 40 1 0 0 0 0 40 42 1 0 0 0 0 41 50 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 44 46 1 0 0 0 0 45 49 1 0 0 0 0 46 53 1 0 0 0 0 47 51 1 0 0 0 0 48 52 1 0 0 0 0 51 54 1 0 0 0 0 52 57 1 0 0 0 0 54 60 1 0 0 0 0 55 58 1 0 0 0 0 55 59 1 0 0 0 0 56 58 1 0 0 0 0 56 64 1 0 0 0 0 57 62 1 0 0 0 0 60 61 1 0 0 0 0 61 68 1 0 0 0 0 62 63 1 0 0 0 0 63 71 1 0 0 0 0 64 70 1 0 0 0 0 65 75 1 0 0 0 0 65 76 1 0 0 0 0 66 69 1 0 0 0 0 67 77 1 0 0 0 0 69 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 80 1 0 0 0 0 75 79 1 0 0 0 0 76 81 1 0 0 0 0 78 82 1 0 0 0 0 79 83 1 0 0 0 0 M END > BMDB0006643 > bmdb > CC1OC(OC2(CC(NC(C)=O)C(OC3C(O)C(COC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4NC(C)=O)OC(OC(C(O)CO)C(O)C(O)C=O)C3O)OC2CO)OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O > InChI=1S/C46H78N2O35/c1-12-24(59)30(65)34(69)44(73-12)82-46(83-45-35(70)32(67)27(62)19(8-52)75-45)4-15(47-13(2)55)40(78-22(46)10-54)81-39-28(63)21(77-43(36(39)71)79-37(17(58)6-50)25(60)16(57)5-49)11-72-41-23(48-14(3)56)29(64)38(20(9-53)76-41)80-42-33(68)31(66)26(61)18(7-51)74-42/h5,12,15-45,50-54,57-71H,4,6-11H2,1-3H3,(H,47,55)(H,48,56) > DUUXDOCGEHMZIH-UHFFFAOYSA-N > C46H78N2O35 > 1219.1039 > 1218.438512276 > 35 > 115.23310883411966 > 0 > 22 > 0 > 0 > N-(2-{[2-({[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide > -2.36 > -13.01158083633333 > -0.90 > 1 > 6 > 0 > 11.68845743152009 > 11.356786263625319 > -3.8894382594559334 > 590.6300000000002 > 252.4408999999998 > 24 > 0 > 1.52e+02 g/l > N-(2-{[2-({[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide > 0 > BMDB0006643 > Lacto-N-fucoheptaose > Lacto-N-fucoheptaose; O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-[O-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)]-O-beta-D-galactopyranosyl-(1->4)- D-Glucose; O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-delta-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-[O-beta-delta-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)]-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose $$$$