Mrv0541 02231220442D 68 71 0 0 1 0 999 V2000 12.6051 -13.3999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6051 -14.2249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3186 -14.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0309 -14.2249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0309 -13.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3186 -12.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7459 -14.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4609 -14.2249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1759 -14.6374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8894 -14.2249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8894 -13.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1759 -12.9902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4609 -13.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6044 -14.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3194 -14.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0344 -14.6374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.7480 -14.2249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.7480 -13.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0344 -12.9902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3194 -13.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.0344 -12.1652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7494 -11.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4643 -12.1652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.1780 -11.7527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.1780 -10.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4643 -10.5180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.7494 -10.9291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4643 -9.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1793 -9.2805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.1793 -8.4556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.8943 -9.6930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4643 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8943 -8.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7494 -8.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6093 -9.2805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.8943 -10.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3243 -9.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6093 -8.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0393 -9.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3186 -12.1639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6037 -11.7514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0336 -11.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8887 -12.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6037 -10.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1737 -11.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8914 -12.9874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8901 -14.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0309 -15.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1759 -15.4624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7472 -12.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1759 -12.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4609 -11.7527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6058 -12.9888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0344 -15.4624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4630 -14.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1780 -14.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4643 -12.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0358 -10.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8929 -12.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6079 -11.7527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4629 -12.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1764 -13.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1764 -14.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3159 -15.4624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7459 -15.4624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8908 -11.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6058 -12.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3208 -11.7514 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 4 7 1 0 0 0 0 8 7 1 1 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 1 0 0 0 14 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 15 20 1 0 0 0 0 19 21 1 6 0 0 0 21 22 1 6 0 0 0 23 22 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 22 27 1 0 0 0 0 26 28 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 6 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 1 0 0 0 32 34 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 1 0 0 0 35 37 1 0 0 0 0 35 38 1 1 0 0 0 37 39 2 0 0 0 0 6 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 1 0 0 0 41 43 1 0 0 0 0 41 44 1 1 0 0 0 43 45 1 0 0 0 0 1 46 1 1 0 0 0 2 47 1 6 0 0 0 4 48 1 1 0 0 0 9 49 1 6 0 0 0 13 50 1 1 0 0 0 12 51 1 1 0 0 0 51 52 1 0 0 0 0 20 53 1 1 0 0 0 16 54 1 1 0 0 0 17 55 1 6 0 0 0 55 56 1 0 0 0 0 23 57 1 6 0 0 0 27 58 1 1 0 0 0 24 59 1 6 0 0 0 59 60 1 0 0 0 0 46 62 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 48 64 2 0 0 0 0 48 65 1 0 0 0 0 53 67 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 M END > CHEM036159 > chemdb > CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC3[C@H](O)[C@@H](CO)O[C@@H](OC4[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]4O)[C@@H]3NC(C)=O)[C@@H]2O)(OC1[C@H](O)[C@H](O)CO)C(O)=O > InChI=1S/C37H62N2O29/c1-10(46)38-19-12(48)3-37(36(59)60,67-30(19)22(53)14(50)5-41)68-32-25(56)18(9-45)63-35(27(32)58)65-29-20(39-11(2)47)33(61-16(7-43)23(29)54)66-31-24(55)17(8-44)62-34(26(31)57)64-28(15(51)6-42)21(52)13(49)4-40/h4,12-35,41-45,48-58H,3,5-9H2,1-2H3,(H,38,46)(H,39,47)(H,59,60)/t12-,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 > QUOQJNYANJQSDA-MHQSSNGYSA-N > C37H62N2O29 > 998.8842 > 998.343824032 > 29 > 94.8362731208435 > 0 > 19 > 0 > 0 > (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,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}-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > -3.00 > -11.571136640333332 > -1.11 > 1 > 4 > -1 > 11.426009712005413 > 2.870419794332416 > -3.6887572997661087 > 510.0900000000001 > 205.9581000000002 > 22 > 0 > 7.76e+01 g/l > (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,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}-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Sialyllacto-N-tetraose a > 64003-53-8 $$$$