Mrv0541 02231220482D 93100 0 0 1 0 999 V2000 18.3843 -8.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8133 -8.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8133 -6.2251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2421 -7.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3843 -11.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2409 -13.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9553 -12.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0975 -12.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8133 -11.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0975 -13.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9553 -9.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5758 -5.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8133 -9.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9567 -8.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7547 -12.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8120 -14.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0987 -13.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2421 -9.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6383 -4.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6711 -6.2251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8133 -3.3672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2409 -14.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1001 -7.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1633 -3.3672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2421 -12.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5331 -10.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6686 -14.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1001 -8.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9083 -10.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6686 -16.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2421 -13.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8476 -11.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0975 -16.9501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8133 -14.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6699 -8.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9257 -4.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6699 -12.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8120 -9.9376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5264 -16.9501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3843 -7.0502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5264 -11.1752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8133 -7.0502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.0987 -7.4627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5278 -7.4627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0987 -8.2876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3843 -9.5251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5278 -8.2876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6699 -9.9376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6699 -10.7627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0987 -9.9376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8120 -12.4126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5264 -12.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8120 -13.2376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0987 -10.7627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2409 -12.4126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5264 -13.6501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9553 -11.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4008 -5.5107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9567 -7.4627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2421 -8.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8133 -12.0001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8133 -4.7962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.6711 -7.0502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2850 -11.8568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0975 -14.4751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.4008 -4.0817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5264 -14.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3856 -7.4627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5758 -4.0817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5278 -12.4126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1633 -4.7962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0987 -12.4126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0029 -11.0816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3830 -14.8876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3856 -8.2876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.6711 -8.7001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1904 -10.9384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3830 -15.7127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5278 -13.2376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6601 -11.5703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0975 -16.1252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9423 -12.3456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8120 -15.7127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6699 -7.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8133 -13.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3382 -4.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3843 -12.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8120 -10.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6711 -9.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5264 -16.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4120 -12.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9553 -7.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0975 -11.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45 1 1 1 0 0 0 46 1 1 6 0 0 0 2 45 1 0 0 0 0 2 47 1 0 0 0 0 42 3 1 1 0 0 0 58 3 1 6 0 0 0 44 4 1 6 0 0 0 59 4 1 6 0 0 0 5 49 1 0 0 0 0 5 54 1 0 0 0 0 6 55 1 0 0 0 0 6 56 1 0 0 0 0 55 7 1 6 0 0 0 7 57 1 0 0 0 0 51 8 1 6 0 0 0 64 8 1 1 0 0 0 54 9 1 6 0 0 0 61 9 1 1 0 0 0 53 10 1 1 0 0 0 65 10 1 6 0 0 0 48 11 1 6 0 0 0 12 58 1 0 0 0 0 12 71 1 0 0 0 0 50 13 1 1 0 0 0 14 59 1 0 0 0 0 14 76 1 0 0 0 0 15 64 1 0 0 0 0 15 82 1 0 0 0 0 16 65 1 0 0 0 0 16 83 1 0 0 0 0 17 72 1 0 0 0 0 17 85 1 0 0 0 0 18 60 1 0 0 0 0 62 19 1 1 0 0 0 63 20 1 6 0 0 0 66 21 1 6 0 0 0 22 67 1 0 0 0 0 68 23 1 1 0 0 0 69 24 1 6 0 0 0 70 25 1 6 0 0 0 73 26 1 1 0 0 0 74 27 1 1 0 0 0 75 28 1 1 0 0 0 77 29 1 6 0 0 0 78 30 1 6 0 0 0 79 31 1 1 0 0 0 80 32 1 6 0 0 0 81 33 1 6 0 0 0 34 85 1 0 0 0 0 35 84 2 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 38 88 2 0 0 0 0 39 90 1 0 0 0 0 43 40 1 6 0 0 0 40 84 1 0 0 0 0 52 41 1 1 0 0 0 41 88 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 44 47 1 0 0 0 0 46 48 1 0 0 0 0 46 50 1 0 0 0 0 47 60 1 1 0 0 0 48 49 1 0 0 0 0 49 57 1 6 0 0 0 50 54 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 52 55 1 0 0 0 0 53 56 1 0 0 0 0 56 67 1 6 0 0 0 58 62 1 0 0 0 0 59 63 1 0 0 0 0 61 70 1 0 0 0 0 61 72 1 0 0 0 0 62 66 1 0 0 0 0 63 68 1 0 0 0 0 64 73 1 0 0 0 0 65 74 1 0 0 0 0 66 69 1 0 0 0 0 68 75 1 0 0 0 0 69 71 1 0 0 0 0 70 79 1 0 0 0 0 71 86 1 6 0 0 0 72 87 1 6 0 0 0 73 77 1 0 0 0 0 74 78 1 0 0 0 0 75 76 1 0 0 0 0 76 89 1 1 0 0 0 77 80 1 0 0 0 0 78 81 1 0 0 0 0 79 85 1 0 0 0 0 80 82 1 0 0 0 0 81 83 1 0 0 0 0 82 91 1 6 0 0 0 83 90 1 6 0 0 0 84 92 1 0 0 0 0 88 93 1 0 0 0 0 M END > BMDB0006694 > bmdb > C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O > InChI=1S/C52H88N2O39/c1-11-23(62)28(67)34(73)48(80-11)89-41-19(9-59)86-47(22(54-14(4)61)43(41)92-51-37(76)31(70)26(65)16(6-56)84-51)93-44-27(66)20(87-52(38(44)77)88-39-17(7-57)82-45(78)33(72)32(39)71)10-79-46-21(53-13(3)60)42(91-49-35(74)29(68)24(63)12(2)81-49)40(18(8-58)85-46)90-50-36(75)30(69)25(64)15(5-55)83-50/h11-12,15-52,55-59,62-78H,5-10H2,1-4H3,(H,53,60)(H,54,61)/t11-,12-,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-,47+,48-,49-,50+,51+,52+/m1/s1 > SUSQQDGHFAOUBW-PVLJGHBYSA-N > C52H88N2O39 > 1365.2451 > 1364.496421084 > 39 > 129.66159214944545 > 0 > 24 > 0 > 0 > N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide > -1.77 > -13.810639191666663 > -0.88 > 1 > 8 > 0 > 11.547541656012532 > 11.079910177691767 > -3.947516990657543 > 641.7100000000003 > 281.93169999999975 > 22 > 0 > 1.81e+02 g/l > N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide > 0 > BMDB0006694 > Difucosyllacto-N-hexaose > 2-propenyl 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-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)]-O-beta-D-galactopyranosyl-(1->4)-beta-D-Glucopyranoside; 2-propenyl 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-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-delta-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)]-O-beta-delta-galactopyranosyl-(1->4)-beta-delta-Glucopyranoside $$$$