Mrv0541 06301311532D 82 87 0 0 0 0 999 V2000 -2.3517 -2.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3517 -3.0535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6371 -3.4660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9227 -3.0535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9227 -2.2284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6371 -1.8159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0637 -3.4645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7783 -3.0520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4903 -3.4631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7783 -2.2270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2023 -3.0520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4928 -1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4928 -0.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0639 -1.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2023 -2.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4903 -4.2853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 -4.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 -0.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -1.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 -3.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3515 -0.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 -3.0500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4115 -3.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 -3.0500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1260 -2.2249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4115 -1.8124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6969 -2.2249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8380 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 -0.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 -1.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 -4.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 -1.8038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1992 -2.5182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0242 -2.5182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4368 -1.8038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0242 -1.0892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1992 -1.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6135 -0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2618 -1.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4354 -3.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7880 -3.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -0.2870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8565 -0.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 -0.2870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5711 0.5381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8565 0.9506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1420 0.5381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2831 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2831 0.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8565 1.7756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 -0.2870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 0.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 2.1881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2854 1.7756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 2.1881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9999 3.0131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2854 3.4256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5709 3.0131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7144 1.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 3.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 4.2506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4288 2.1882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 2.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 2.8950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1076 2.8950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3049 2.1805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1076 1.4661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3049 0.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 2.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 3.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 3.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9143 -3.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3254 -2.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 3.4256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 4.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 4.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 4.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 -1.8124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 -0.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 -0.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 -0.5749 0.0000 C 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 6 1 1 0 0 0 0 2 7 1 6 0 0 0 8 7 1 1 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 10 14 1 1 0 0 0 11 15 1 6 0 0 0 9 16 1 6 0 0 0 3 17 1 1 0 0 0 6 18 1 6 0 0 0 5 19 1 6 0 0 0 4 20 1 6 0 0 0 18 21 1 0 0 0 0 22 23 1 0 0 0 0 23 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 22 1 0 0 0 0 22 20 1 1 0 0 0 24 28 1 1 0 0 0 26 29 1 1 0 0 0 25 30 1 6 0 0 0 28 31 1 0 0 0 0 32 30 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 36 38 1 1 0 0 0 35 39 1 1 0 0 0 34 40 1 1 0 0 0 33 41 1 6 0 0 0 42 29 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 42 1 0 0 0 0 44 48 1 1 0 0 0 45 49 1 1 0 0 0 46 50 1 1 0 0 0 48 51 1 0 0 0 0 47 52 1 6 0 0 0 53 50 1 6 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 53 1 0 0 0 0 55 59 1 1 0 0 0 56 60 1 1 0 0 0 57 61 1 1 0 0 0 59 62 1 0 0 0 0 52 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 63 1 0 0 0 0 68 69 1 1 0 0 0 67 70 1 6 0 0 0 66 71 1 6 0 0 0 65 72 1 6 0 0 0 11 73 1 0 0 0 0 58 75 1 6 0 0 0 27 79 1 6 0 0 0 73 74 2 0 0 0 0 75 77 1 0 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 79 81 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 M STY 3 1 SUP 2 SUP 3 SUP M SAL 1 2 73 74 M SBL 1 1 78 M SMT 1 ^CHO M SAP 1 1 73 11 1 M SCL 1 CXN M SDS EXP 1 1 M SAL 2 4 75 76 77 78 M SBL 2 1 79 M SMT 2 ^NHAc M SAP 2 1 75 58 1 M SCL 2 CXN M SDS EXP 1 2 M SAL 3 4 79 80 81 82 M SBL 3 1 80 M SMT 3 ^NHAc M SAP 3 1 79 27 1 M SCL 3 CXN M SDS EXP 1 3 M END > BMDB0006611 > 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)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2OC2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O > InChI=1S/C46H78N2O34/c1-11-23(59)30(66)32(68)43(71-11)78-36-20(10-54)76-42(80-38-27(63)18(8-52)74-45(34(38)70)77-35(16(58)6-50)25(61)15(57)5-49)22(48-14(4)56)37(36)79-46-40(82-44-33(69)31(67)24(60)12(2)72-44)39(28(64)19(9-53)75-46)81-41-21(47-13(3)55)29(65)26(62)17(7-51)73-41/h5,11-12,15-46,50-54,57-70H,6-10H2,1-4H3,(H,47,55)(H,48,56)/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-/m0/s1 > YJCAHLHWIAUVGH-UWRBOSPOSA-N > C46H78N2O34 > 1203.1045 > 1202.443597654 > 34 > 114.96267256668077 > 0 > 21 > 0 > 0 > N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-{[(2R,3R,4S,5S,6R)-4-{[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide > -1.78 > -12.675624890999998 > -0.90 > 1 > 6 > 0 > 11.641425696685669 > 11.303754330528035 > -3.6887572997661087 > 570.4000000000002 > 250.94060000000005 > 23 > 0 > 1.53e+02 g/l > N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-{[(2R,3R,4S,5S,6R)-4-{[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide > 0 > BMDB0006611 > Alpha-Heptasaccharide > a-Heptasaccharide; alpha-Heptasaccharide; O-2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-O-beta-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Glucose; O-2-(acetylamino)-2-deoxy-alpha-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-O-beta-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose $$$$