Mrv0541 06301311362D 67 70 0 0 0 0 999 V2000 -5.7118 -2.5858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7118 -3.4108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9973 -3.8233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2828 -3.4108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2828 -2.5858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9973 -2.1733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9973 -4.6455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4238 -3.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4238 -2.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 -3.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 -2.1748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 -1.3498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8564 -0.9373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8564 -0.1123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5708 0.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2853 -0.1123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2853 -0.9373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9973 0.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 1.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9973 1.1238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7117 1.5363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2828 1.5363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2828 2.3613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9972 2.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5683 1.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7117 2.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5683 2.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 2.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 0.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9973 -1.3483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7091 -0.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7092 -0.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4213 -1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 -0.9373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7131 -1.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -0.9373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0014 -0.1123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7131 0.3002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4275 -0.1123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7041 0.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 0.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 -1.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 1.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 -0.9373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 1.6865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5738 1.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 1.6865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2883 2.5115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5738 2.9240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1407 2.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5738 3.7490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 1.2755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0002 0.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 1.6880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7147 2.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 1.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 0.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 2.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 4.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 3.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 4.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 2.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 1.6880 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 6 1 1 0 0 0 0 3 7 1 6 0 0 0 2 8 1 6 0 0 0 1 9 1 6 0 0 0 4 10 1 1 0 0 0 5 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 12 11 1 6 0 0 0 16 18 1 6 0 0 0 14 19 1 6 0 0 0 13 20 1 1 0 0 0 19 21 1 0 0 0 0 22 18 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 6 0 0 0 23 28 1 6 0 0 0 25 29 1 6 0 0 0 29 30 1 0 0 0 0 31 32 2 0 0 0 0 37 20 1 1 0 0 0 17 33 1 1 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 37 1 0 0 0 0 42 43 1 6 0 0 0 40 44 1 1 0 0 0 39 45 1 1 0 0 0 41 46 1 1 0 0 0 45 47 1 0 0 0 0 48 46 1 6 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 48 1 0 0 0 0 52 54 1 6 0 0 0 50 55 1 6 0 0 0 55 56 1 1 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 6 0 0 0 59 60 1 0 0 0 0 51 61 1 1 0 0 0 48 62 1 1 0 0 0 61 64 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 62 66 2 0 0 0 0 62 67 1 0 0 0 0 M STY 3 1 SUP 2 SUP 3 SUP M SAL 1 4 33 34 35 36 M SBL 1 1 35 M SMT 1 ^NHAc M SAP 1 1 33 17 1 M SCL 1 CXN M SDS EXP 1 1 M SAL 2 4 61 63 64 65 M SBL 2 1 64 M SMT 2 NHAc M SAP 2 1 61 51 1 M SCL 2 CXN M SDS EXP 1 2 M SAL 3 3 62 66 67 M SBL 3 1 65 M SMT 3 ^COOH M SAP 3 1 62 48 1 M SCL 3 CXN M SDS EXP 1 3 M END > CHEM036182 > chemdb > C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@@H]([C@@H](O)C=O)[C@@H](O)[C@H](O)CO)O[C@H](CO)[C@H]2O[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](O)CO)C(O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O > InChI=1S/C37H62N2O28/c1-10-21(51)25(55)26(56)34(60-10)65-31-20(39-12(3)46)33(63-28(16(50)7-42)22(52)14(48)5-40)62-18(9-44)29(31)64-35-27(57)32(24(54)17(8-43)61-35)67-37(36(58)59)4-13(47)19(38-11(2)45)30(66-37)23(53)15(49)6-41/h7,10,13-35,40-41,43-44,47-57H,4-6,8-9H2,1-3H3,(H,38,45)(H,39,46)(H,58,59)/t10-,13-,14+,15+,16-,17+,18+,19+,20+,21+,22-,23+,24-,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,37-/m0/s1 > HQNBIPWULVCDPY-CPXHVKNHSA-N > C37H62N2O28 > 982.8848 > 982.34890941 > 28 > 93.1796963368661 > 0 > 18 > 0 > 0 > (2S,4S,5R,6R)-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-6-{[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxy}-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > -2.62 > -10.524226673666668 > -1.11 > 1 > 4 > -1 > 11.450255868443483 > 2.8378647819911493 > -3.6765049980553135 > 489.8600000000001 > 204.41440000000006 > 21 > 0 > 7.66e+01 g/l > (2S,4S,5R,6R)-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-6-{[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxy}-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Sialyl Lex tetra > 140913-62-8 $$$$