Mrv0541 02231220452D 83 88 0 0 1 0 999 V2000 21.8160 -7.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3871 -6.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9581 -8.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5306 -8.3053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1496 -5.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9581 -9.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8160 -9.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1002 -9.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2437 -10.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3856 -10.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2450 -6.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2122 -4.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2421 -9.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6740 -7.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3871 -3.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6740 -8.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7371 -3.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5291 -12.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5291 -8.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1002 -11.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5278 -10.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2421 -11.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2437 -8.3053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9594 -9.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8133 -8.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9568 -12.4305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3843 -9.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3843 -11.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5291 -13.6681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9581 -11.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0987 -12.4305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2421 -8.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6727 -13.2556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3871 -12.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2437 -14.9056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9581 -7.0678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6712 -8.7180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1016 -7.4803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.3871 -7.0678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1016 -8.3053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6727 -7.4803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6727 -8.3053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.3871 -8.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8160 -8.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5306 -7.4803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.9746 -5.5284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.2450 -7.0678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.3871 -4.8140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.9594 -7.4803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.9746 -4.0993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.9594 -8.3053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.2450 -8.7180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1496 -4.0993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7371 -4.8140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8147 -9.9555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2437 -9.9555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5291 -9.5430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2437 -7.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6712 -9.5430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9568 -9.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3856 -9.9555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8147 -10.7805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9568 -10.7805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5291 -11.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6712 -11.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.2450 -9.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9121 -4.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5278 -9.9555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5291 -7.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8133 -9.5430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6712 -12.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0987 -9.9555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0987 -10.7805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8133 -11.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2437 -12.4305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9568 -8.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2437 -13.2556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9581 -12.0180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8133 -12.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9581 -13.6681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9568 -7.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6727 -12.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9581 -14.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38 1 1 6 0 0 0 45 1 1 1 0 0 0 39 2 1 1 0 0 0 46 2 1 6 0 0 0 3 6 1 0 0 0 0 42 3 1 1 0 0 0 4 45 1 0 0 0 0 4 52 1 0 0 0 0 5 46 1 0 0 0 0 5 54 1 0 0 0 0 56 6 1 1 0 0 0 7 44 1 0 0 0 0 55 8 1 1 0 0 0 61 8 1 6 0 0 0 9 56 1 0 0 0 0 9 64 1 0 0 0 0 10 61 1 0 0 0 0 10 65 1 0 0 0 0 47 11 1 6 0 0 0 48 12 1 6 0 0 0 13 60 1 0 0 0 0 68 13 1 6 0 0 0 49 14 1 1 0 0 0 50 15 1 1 0 0 0 51 16 1 1 0 0 0 53 17 1 1 0 0 0 64 18 1 1 0 0 0 75 18 1 6 0 0 0 57 19 1 1 0 0 0 62 20 1 6 0 0 0 21 68 1 0 0 0 0 21 74 1 0 0 0 0 63 22 1 1 0 0 0 23 58 2 0 0 0 0 24 66 1 0 0 0 0 70 25 1 1 0 0 0 26 71 1 0 0 0 0 72 27 1 6 0 0 0 73 28 1 6 0 0 0 77 29 1 1 0 0 0 78 30 1 6 0 0 0 31 79 1 0 0 0 0 32 76 2 0 0 0 0 80 33 1 1 0 0 0 34 82 1 0 0 0 0 35 83 2 0 0 0 0 41 36 1 6 0 0 0 36 58 1 0 0 0 0 59 37 1 1 0 0 0 37 76 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 50 53 1 0 0 0 0 51 52 1 0 0 0 0 52 66 1 1 0 0 0 53 54 1 0 0 0 0 54 67 1 1 0 0 0 55 57 1 0 0 0 0 55 62 1 0 0 0 0 56 57 1 0 0 0 0 58 69 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 60 63 1 0 0 0 0 62 64 1 0 0 0 0 63 65 1 0 0 0 0 65 71 1 6 0 0 0 68 70 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 79 1 6 0 0 0 75 77 1 0 0 0 0 75 78 1 0 0 0 0 76 81 1 0 0 0 0 77 80 1 0 0 0 0 78 82 1 0 0 0 0 80 83 1 0 0 0 0 M END > BMDB0006612 > bmdb > C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](C[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OO[C@H]2O[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]3O[C@H](CO)[C@@H](O)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O > InChI=1S/C46H78N2O35/c1-11-23(59)28(64)31(67)42(72-11)79-39-21(47-12(2)55)17(4-14(5-49)36(39)76-43-32(68)29(65)25(61)18(8-52)74-43)82-83-46-35(71)40(34(70)45(81-46)77-37(16(58)7-51)24(60)15(57)6-50)80-41-22(48-13(3)56)38(27(63)20(10-54)73-41)78-44-33(69)30(66)26(62)19(9-53)75-44/h6,11,14-46,49,51-54,57-71H,4-5,7-10H2,1-3H3,(H,47,55)(H,48,56)/t11-,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+,41-,42-,43-,44-,45+,46+/m0/s1 > GKEWHGPIQCSUCC-JJGOEJEFSA-N > C46H78N2O35 > 1219.1039 > 1218.438512276 > 35 > 114.48863945819001 > 0 > 22 > 0 > 0 > N-[(1R,2R,3R,4R,6R)-6-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,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]peroxy}-4-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]acetamide > -2.07 > -13.31388146433333 > -1.09 > 1 > 6 > 0 > 11.644717042718922 > 11.30365262989708 > -3.889438268393376 > 590.6300000000001 > 252.3710999999998 > 24 > 0 > 9.97e+01 g/l > N-[(1R,2R,3R,4R,6R)-6-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,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]peroxy}-4-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]acetamide > 0 > BMDB0006612 > Monofucosyllacto-N-hexaose > Monofucosyllacto-N-hexaose; monofucosyllacto-N-hexaose III; O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-O-[O-beta-D-galactopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)]-O-beta-D-galactopyranosyl-(1->4)- D-Glucose; O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-delta-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)-O-[O-beta-delta-galactopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)]-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose $$$$