Mrv0541 02231220482D 66 69 0 0 1 0 999 V2000 8.9012 -3.3604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9012 -4.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6148 -4.5979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3271 -4.1854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3271 -3.3604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6148 -2.9493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0421 -2.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7571 -3.3604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7571 -4.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4707 -4.5979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1829 -4.1854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1829 -3.3604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4707 -2.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4707 -5.6704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6148 -5.4229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8998 -5.8354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1849 -5.4243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4712 -5.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 -6.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1849 -7.0729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8998 -6.6604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4002 -6.2066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4002 -7.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3297 -5.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2592 -6.2066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2592 -7.0316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9729 -7.4441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6851 -7.0316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6851 -6.2066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9729 -5.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9729 -8.2691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6878 -8.6816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6878 -9.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4028 -8.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1179 -8.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1876 -2.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6148 -2.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4726 -3.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8998 -5.0104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1849 -4.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4698 -4.1868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1849 -7.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7562 -7.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7571 -2.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8980 -4.5979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8980 -2.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7557 -5.0104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6852 -7.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2592 -5.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4001 -7.4441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2578 -7.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2578 -8.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6148 -7.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7557 -6.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4001 -5.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0421 -4.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0435 -2.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4721 -2.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3266 -4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6130 -4.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6130 -3.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9729 -4.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5442 -4.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1137 -6.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1137 -7.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8287 -7.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 3 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 1 36 1 6 0 0 0 6 37 1 6 0 0 0 36 38 1 0 0 0 0 16 39 1 6 0 0 0 17 40 1 6 0 0 0 40 41 1 0 0 0 0 20 42 1 1 0 0 0 19 43 1 0 0 0 0 8 44 1 1 0 0 0 11 45 1 1 0 0 0 12 46 1 6 0 0 0 10 47 1 1 0 0 0 23 48 1 0 0 0 0 25 49 1 1 0 0 0 28 50 1 1 0 0 0 27 51 1 1 0 0 0 31 52 1 1 0 0 0 21 53 1 6 0 0 0 14 54 1 1 0 0 0 29 55 1 6 0 0 0 4 56 1 1 0 0 0 44 57 2 0 0 0 0 44 58 1 0 0 0 0 45 60 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 49 62 2 0 0 0 0 49 63 1 0 0 0 0 50 65 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 M END > BMDB0006692 > bmdb > [H][C@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@@H](O)C(O)O[C@@H]1CO > InChI=1S/C34H56N2O27/c1-9(41)35-17-11(43)3-33(31(53)54,61-26(17)19(46)13(45)5-37)60-15(7-39)21(48)27-18(36-10(2)42)12(44)4-34(62-27,32(55)56)63-28-20(47)14(6-38)58-30(24(28)51)59-25-16(8-40)57-29(52)23(50)22(25)49/h11-30,37-40,43-52H,3-8H2,1-2H3,(H,35,41)(H,36,42)(H,53,54)(H,55,56)/t11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28-,29?,30-,33+,34-/m0/s1 > IESOVNOGVZBLMG-MTEFBGAJSA-N > C34H56N2O27 > 924.8056 > 924.307044596 > 27 > 86.1522768978048 > 0 > 18 > 0 > 0 > (2S,4S,5R,6R)-6-[(1S,2R)-2-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > -2.46 > -9.507842756999999 > -0.95 > 1 > 4 > -2 > 3.122321842257323 > 2.4544210836703066 > -3.68532222794758 > 480.63000000000005 > 188.8793000000002 > 18 > 0 > 1.04e+02 g/l > (2S,4S,5R,6R)-6-[(1S,2R)-2-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0006692 > Disialyllactose > a-Neu5Ac-(2->8)-a-Neu5Ac-(2->3)-b-D-Gal-(1->4)-D-Glc; alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-D-Glc; Di-(N-acetylneuramin)lactose; disialyllactose; O-(N-acetyl-a-neuraminosyl)-(2->8)-O-(N-acetyl-a-neuraminosyl)-(2->3)-O-b-D-galactopyranosyl-(1->4)-D-Glucopyranose; O-(N-acetyl-a-neuraminyl)-(2->8)-O-(N-acetyl-a-neuraminyl)-(2->3)-O-b-D-galactopyranosyl-(1->4)-D-Glucopyranose; O-(N-acetyl-alpha-neuraminosyl)-(2-8)-O-(N-acetyl-alpha-neuraminosyl)-(2-3)-O-beta-D-galactopyranosyl-(1-4)- D-glucopyranose; O-(N-acetyl-alpha-neuraminosyl)-(2-8)-O-(N-acetyl-alpha-neuraminosyl)-(2-3)-O-beta-delta-galactopyranosyl-(1-4)- D-glucopyranose; O-(N-acetyl-alpha-neuraminosyl)-(2->8)-O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-D-Glucopyranose; O-(N-acetyl-alpha-neuraminosyl)-(2->8)-O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)- D-Glucopyranose; O-(N-acetyl-alpha-neuraminyl)-(2-8)-O-(N-acetyl-alpha-neuraminyl)-(2-3)-O-beta-D-galactopyranosyl-(1-4)-D-glucopyranose; O-(N-acetyl-alpha-neuraminyl)-(2-8)-O-(N-acetyl-alpha-neuraminyl)-(2-3)-O-beta-delta-galactopyranosyl-(1-4)-delta-glucopyranose; O-(N-acetyl-alpha-neuraminyl)-(2->8)-O-(N-acetyl-alpha-neuraminyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-D-Glucopyranose; O-(N-acetyl-alpha-neuraminyl)-(2->8)-O-(N-acetyl-alpha-neuraminyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-delta- Glucopyranose; sia-(2-8)-sia-(2-3)gal-(1-4)glc $$$$