Mrv0541 07191208572D 70 72 0 0 1 0 999 V2000 18.9069 -13.5954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9069 -14.4320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1958 -13.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6179 -13.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1958 -14.8503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5265 -13.5954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4545 -13.2190 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.5265 -14.4320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1958 -15.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8154 -13.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2910 -13.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4545 -12.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4545 -14.0137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8154 -14.8503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0207 -13.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0858 -13.2190 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.9224 -13.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0858 -12.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0858 -14.0137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7590 -12.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5119 -13.1772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.1811 -12.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8047 -13.9301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.8504 -13.1772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5994 -13.9301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.3027 -14.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8961 -12.7589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0595 -14.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6072 -12.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1432 -12.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6072 -11.5459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3182 -12.7589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1432 -11.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8961 -11.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6179 -14.8503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6179 -15.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3709 -16.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9069 -16.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4847 -16.0634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7318 -15.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4847 -17.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7318 -17.5274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1958 -17.5274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0207 -17.1091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3096 -17.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5985 -17.1091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8456 -17.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1345 -17.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4234 -17.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7123 -17.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8456 -18.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1345 -18.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5985 -18.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3096 -18.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0207 -16.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7123 -16.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0012 -17.5274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2483 -17.1091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5372 -17.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2483 -16.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8111 -17.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1009 -17.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -17.1171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6802 -17.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 -17.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6836 -18.3638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3824 -16.2728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9728 -15.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5238 -15.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8648 -10.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 1 0 0 0 6 10 1 1 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 6 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 6 0 0 0 24 27 1 1 0 0 0 25 28 1 6 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 2 0 0 0 0 31 34 1 0 0 0 0 6 8 1 0 0 0 0 24 25 1 0 0 0 0 33 34 1 0 0 0 0 2 35 1 6 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 9 39 1 0 0 0 0 39 40 1 1 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 42 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 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 47 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 45 54 2 0 0 0 0 44 55 1 1 0 0 0 50 56 2 0 0 0 0 50 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 1 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 2 0 0 0 0 63 67 1 6 0 0 0 60 68 2 0 0 0 0 60 69 1 0 0 0 0 34 70 2 0 0 0 0 M END > M2MDB003535 > M2MDB > C[C@@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@@H]1NC(C)=O)C(=O)NC(CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O > InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/t13-,14-,16-,17+,18?,19-,20-,23-,24-,25-,26-,27-,30-,34-/m1/s1 > QUHLBZKCGUXHGP-YXVFMYSNSA-N > C35H55N7O26P2 > 1051.79 > 1051.267197991 > 24 > 94.79338652650236 > 0 > 15 > 0 > 0 > (2R,6S)-2-amino-6-{4-carboxy-4-[(2R)-2-[(2R)-2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]butanamido}heptanedioic acid > -0.67 > -8.570308417647642 > -2.24 > 1 > 3 > -4 > 2.0734102809020936 > 1.5011315141944261 > 9.304119901308527 > 514.6299999999999 > 218.71150000000017 > 27 > 0 > 6.03e+00 g/l > (2R,6S)-2-amino-6-{4-carboxy-4-[(2R)-2-[(2R)-2-{[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]butanamido}heptanedioic acid > 0 > ECMDB23145 > UDP-N-Acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diamino-heptanedioate $$$$