Mrv0541 06301311362D 68 71 0 0 1 0 999 V2000 18.0547 -9.7216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5796 -9.7216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5777 -12.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8796 -11.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4047 -11.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8653 -8.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1507 -10.5465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7218 -9.7216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7218 -8.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5297 -11.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2921 -10.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4363 -6.8341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4047 -6.8637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4047 -8.2926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4047 -9.7216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8172 -9.0072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8172 -10.4361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6422 -10.4361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6422 -9.0072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.2921 -11.8651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.2921 -13.5150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5777 -13.1025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0547 -11.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0067 -13.1025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0067 -12.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8653 -9.3091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1508 -9.7216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8633 -13.5150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4363 -9.3091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4363 -8.4842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1508 -8.0715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.7047 -11.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8172 -7.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1508 -7.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6422 -7.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1488 -13.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8633 -14.3401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1489 -14.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2921 -14.3401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7212 -13.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0066 -14.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0066 -15.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7211 -14.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5778 -14.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5779 -15.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0547 -8.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8797 -8.2927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.3087 -7.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5942 -6.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5942 -9.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7376 -8.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5942 -4.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0230 -7.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4520 -6.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5942 -8.7052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8797 -7.4676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3087 -8.2927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.5942 -7.0551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.0230 -8.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3087 -5.8176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3087 -4.9927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.0230 -6.2301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.0230 -4.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7376 -5.8176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8797 -4.9927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7377 -4.9926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4520 -7.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1652 -7.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 15 2 1 6 0 0 0 26 2 1 1 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 17 5 1 1 0 0 0 6 26 1 0 0 0 0 6 31 1 0 0 0 0 27 7 1 6 0 0 0 29 8 1 1 0 0 0 30 9 1 1 0 0 0 10 32 1 0 0 0 0 11 32 2 0 0 0 0 12 34 1 0 0 0 0 13 33 2 0 0 0 0 16 14 1 1 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 23 1 6 0 0 0 20 25 1 0 0 0 0 20 32 1 1 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 28 1 6 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 1 0 0 0 33 35 1 0 0 0 0 28 36 1 1 0 0 0 37 28 1 0 0 0 0 37 38 1 1 0 0 0 21 39 1 1 0 0 0 24 40 1 6 0 0 0 41 39 1 0 0 0 0 42 41 2 0 0 0 0 43 41 1 0 0 0 0 44 37 1 0 0 0 0 45 44 1 0 0 0 0 19 46 1 6 0 0 0 47 46 1 6 0 0 0 48 57 1 0 0 0 0 48 58 1 0 0 0 0 58 49 1 6 0 0 0 60 49 1 6 0 0 0 55 50 1 6 0 0 0 51 59 1 0 0 0 0 52 61 1 0 0 0 0 62 53 1 1 0 0 0 54 64 1 0 0 0 0 47 55 1 0 0 0 0 47 56 1 0 0 0 0 55 57 1 0 0 0 0 56 58 1 0 0 0 0 57 59 1 6 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 61 63 1 1 0 0 0 62 64 1 0 0 0 0 65 52 1 0 0 0 0 64 66 1 1 0 0 0 67 54 2 0 0 0 0 56 68 1 1 0 0 0 M END > CHEM036164 > chemdb > CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[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](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O > InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-25(55)30(66-34-27(57)26(56)23(53)16(7-43)62-34)20(39-11(2)46)33(64-18)67-32-24(54)17(8-44)63-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(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 > SFMRPVLZMVJKGZ-JRZQLMJNSA-N > C37H62N2O29 > 998.8842 > 998.343824032 > 29 > 94.86723120566934 > 0 > 19 > 0 > 0 > (2R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(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}-5-acetamido-3-hydroxy-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > -3.21 > -11.571136640333332 > -1.13 > 1 > 4 > -1 > 11.426707795311287 > 2.8601542114169693 > -3.6887572997661087 > 510.09000000000015 > 205.95810000000003 > 22 > 0 > 7.41e+01 g/l > (2R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(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}-5-acetamido-3-hydroxy-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Sialyllacto-N-tetraose b > 64003-54-9 $$$$