Mrv0541 02231220472D 67 70 0 0 1 0 999 V2000 11.8445 -7.2978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8445 -8.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1295 -8.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5595 -6.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1295 -6.8853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2744 -7.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5595 -6.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2744 -8.1228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9881 -8.5353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7003 -8.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7003 -7.2978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9881 -6.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9881 -9.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5595 -8.5353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4153 -6.8853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4153 -6.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4153 -7.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1303 -5.6478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1303 -4.8228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4153 -4.4103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7003 -4.8228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7003 -5.6478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9854 -6.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9854 -4.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2703 -4.8228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8453 -4.4103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8453 -6.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2753 -5.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2753 -5.9503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9889 -6.3628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.7011 -5.9503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7011 -5.1253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9889 -4.7141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5603 -8.2909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5603 -9.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8453 -9.5987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8453 -10.3562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5603 -10.7687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2739 -10.3562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2739 -9.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0890 -9.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1303 -10.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5603 -11.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9889 -10.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4162 -4.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1311 -5.1253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.8462 -4.7128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.1311 -5.9503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5814 -6.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8462 -6.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8462 -7.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5611 -5.1253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.8462 -3.8878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2761 -4.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5611 -5.9503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9911 -5.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9889 -3.8891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9889 -7.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7039 -7.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8445 -9.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5595 -9.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2744 -9.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4153 -8.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1303 -7.2978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7039 -2.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7039 -3.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4175 -3.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 6 0 0 0 4 7 1 1 0 0 0 6 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 6 12 1 0 0 0 0 9 13 1 6 0 0 0 8 14 1 1 0 0 0 11 15 1 6 0 0 0 15 16 1 1 0 0 0 11 17 1 1 0 0 0 16 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 21 22 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 1 0 0 0 21 24 1 1 0 0 0 24 25 1 0 0 0 0 19 26 1 1 0 0 0 18 27 1 6 0 0 0 26 28 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 1 0 0 0 34 35 1 6 0 0 0 35 36 1 0 0 0 0 36 37 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 35 40 1 0 0 0 0 36 41 1 6 0 0 0 37 42 1 1 0 0 0 38 43 1 1 0 0 0 39 44 1 1 0 0 0 32 45 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 1 0 0 0 48 49 1 6 0 0 0 48 50 1 0 0 0 0 50 51 2 0 0 0 0 47 52 1 0 0 0 0 47 53 1 1 0 0 0 52 54 1 0 0 0 0 52 55 1 1 0 0 0 54 56 1 0 0 0 0 33 57 1 1 0 0 0 30 58 1 6 0 0 0 58 59 1 0 0 0 0 14 61 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 17 63 2 0 0 0 0 17 64 1 0 0 0 0 57 66 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 M END > CHEM036184 > chemdb > C[C@@H]1OC(O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]([C@@H](O)C=O)[C@@H](O)[C@H](O)CO)[C@H](NC(C)=O)C2O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)C(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)64-29-18(9-44)62-33(63-28(16(50)7-42)22(52)14(48)5-40)20(39-12(3)46)31(29)65-35-27(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 > ARDCDNROJUBBMX-NJMSAGAYSA-N > C37H62N2O28 > 982.8848 > 982.34890941 > 28 > 92.65993504172941 > 0 > 18 > 0 > 0 > (2S,4S,5R)-5-acetamido-2-{[(2R,3R,5S,6R)-2-{[(2S,3R,5S,6R)-3-acetamido-6-(hydroxymethyl)-2-{[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxy}-5-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > -2.62 > -10.524226673666668 > -1.09 > 1 > 4 > -1 > 11.45082332777889 > 2.8704197944093828 > -3.6765054825360917 > 489.86 > 204.4144000000001 > 21 > 0 > 7.92e+01 g/l > (2S,4S,5R)-5-acetamido-2-{[(2R,3R,5S,6R)-2-{[(2S,3R,5S,6R)-3-acetamido-6-(hydroxymethyl)-2-{[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxy}-5-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Sialyl Lea tetra > 127321-43-1 $$$$