Mrv0541 08131209062D 70 72 0 0 0 0 999 V2000 11.1592 -0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0467 -0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8717 -5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0967 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6842 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4010 -6.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6473 -6.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5217 -0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8217 -5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5717 -0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6342 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2842 -4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9217 -2.1730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1092 -1.4586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2342 -5.7454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.4872 -7.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2842 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.8986 -6.4991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2842 -1.4586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5117 -7.0511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8717 -2.1730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1592 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8092 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2262 -6.6386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3342 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1092 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0661 -7.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3967 -0.7441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8717 -3.6020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3342 -1.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8198 -8.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9799 -6.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3467 -0.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1092 -4.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2409 -7.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4467 -3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4467 -2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0917 -6.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8717 -0.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4255 -7.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5717 -2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3967 -2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1592 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9217 -3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3987 -8.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2987 -3.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8697 -4.7289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3467 -2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3467 -4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9967 -5.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0467 -2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0547 -5.8316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5217 -2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5217 -3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1717 -3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5842 -4.3164 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.3467 -3.6020 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.7467 -0.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2217 -0.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5092 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4772 -0.9283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4748 -6.0677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5089 -3.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1915 -6.0742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4274 -0.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7415 -7.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2397 -2.7033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2694 -7.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6967 -3.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 7 6 2 0 0 0 0 10 1 1 0 0 0 0 11 2 1 0 0 0 0 12 3 1 4 0 0 0 13 4 1 0 0 0 0 14 8 1 1 0 0 0 15 9 1 1 0 0 0 16 6 1 0 0 0 0 17 5 1 0 0 0 0 19 15 1 0 0 0 0 20 14 1 0 0 0 0 21 19 1 0 0 0 0 22 18 1 0 0 0 0 22 20 1 0 0 0 0 23 10 1 0 0 0 0 24 11 1 0 0 0 0 25 21 1 0 0 0 0 26 13 1 0 0 0 0 27 18 1 0 0 0 0 29 10 1 4 0 0 0 29 24 2 0 0 0 0 30 12 2 0 0 0 0 18 30 1 6 0 0 0 13 31 1 6 0 0 0 31 23 2 0 0 0 0 32 16 2 0 0 0 0 32 28 1 0 0 0 0 33 7 1 0 0 0 0 25 33 1 1 0 0 0 33 28 1 0 0 0 0 34 8 1 0 0 0 0 35 12 1 0 0 0 0 36 16 1 0 0 0 0 37 17 2 0 0 0 0 38 17 1 0 0 0 0 19 39 1 6 0 0 0 20 40 1 6 0 0 0 21 41 1 6 0 0 0 23 42 1 4 0 0 0 43 24 1 0 0 0 0 44 26 2 0 0 0 0 45 26 1 0 0 0 0 46 28 2 0 0 0 0 51 9 1 0 0 0 0 52 11 1 0 0 0 0 22 52 1 1 0 0 0 53 15 1 0 0 0 0 53 25 1 0 0 0 0 54 14 1 0 0 0 0 54 27 1 0 0 0 0 55 27 1 0 0 0 0 57 47 1 0 0 0 0 57 48 2 0 0 0 0 57 51 1 0 0 0 0 57 56 1 0 0 0 0 58 49 1 0 0 0 0 58 50 2 0 0 0 0 58 55 1 0 0 0 0 58 56 1 0 0 0 0 59 10 1 0 0 0 0 60 11 1 0 0 0 0 13 61 1 6 0 0 0 14 62 1 6 0 0 0 15 63 1 6 0 0 0 18 64 1 1 0 0 0 19 65 1 1 0 0 0 20 66 1 1 0 0 0 21 67 1 1 0 0 0 22 68 1 6 0 0 0 25 69 1 6 0 0 0 70 27 1 0 0 0 0 M END > M2MDB000649 > M2MDB > [H]C(C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)OC([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC(O)=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C(C)O)C(O)=NC([H])(C)C(O)=N[C@]([H])(CCC(O)=O)C(O)=O > InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10?,11?,13-,14-,15-,18-,19-,20-,21-,22-,25-,27?/m1/s1 > OJZCATPXPWFLHF-KLRXSBOASA-N > C28H43N5O23P2 > 879.6082 > 879.182405731 > 24 > 76.88945399770212 > 0 > 12 > 0 > 0 > (2R)-2-({2-[(2-{[(3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene}amino)pentanedioic acid > -0.94 > -3.194644732333334 > -2.06 > 1 > 3 > -3 > 2.94733103156447 > 1.7239730087829743 > 436.1700000000001 > 180.1588000000001 > 20 > 0 > 7.58e+00 g/l > (2R)-2-({2-[(2-{[(3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene}amino)pentanedioic acid > 0 > ECMDB04169 > UDP-N-Acetylmuramoyl-L-alanyl-D-glutamate $$$$