Mrv0541 08131209332D 96 98 0 0 0 0 999 V2000 10.0026 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4355 5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6150 5.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 -5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0039 4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7710 4.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0901 5.3580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8971 5.5295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3096 4.8150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4656 3.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -10.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2861 3.8889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1301 4.7288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5915 4.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4770 5.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2327 6.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9807 3.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1624 3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9874 2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0355 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6855 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7576 4.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 2.8875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 1.6500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1868 -0.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2000 4.7231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4282 -1.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2653 5.3436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9046 -0.2692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3779 6.1707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9618 -1.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7589 5.5069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 0 0 0 8 6 1 0 0 0 0 10 9 1 0 0 0 0 12 11 2 0 0 0 0 15 1 1 1 0 0 0 16 2 1 1 0 0 0 17 3 1 0 0 0 0 18 4 1 0 0 0 0 19 5 1 4 0 0 0 20 7 1 0 0 0 0 21 8 1 0 0 0 0 22 9 1 0 0 0 0 23 13 1 1 0 0 0 24 14 1 6 0 0 0 25 10 1 0 0 0 0 26 11 1 0 0 0 0 28 24 1 0 0 0 0 29 23 1 0 0 0 0 30 28 1 0 0 0 0 31 27 1 0 0 0 0 31 29 1 0 0 0 0 32 15 1 0 0 0 0 33 16 1 0 0 0 0 34 18 1 0 0 0 0 35 21 1 0 0 0 0 36 30 1 0 0 0 0 37 17 1 0 0 0 0 38 20 1 0 0 0 0 39 22 1 0 0 0 0 40 27 1 0 0 0 0 42 20 1 0 0 0 0 43 16 1 0 0 0 0 43 34 2 0 0 0 0 44 15 1 0 0 0 0 44 35 2 0 0 0 0 45 17 1 4 0 0 0 45 32 2 0 0 0 0 46 19 2 0 0 0 0 27 46 1 6 0 0 0 21 47 1 1 0 0 0 47 25 2 0 0 0 0 22 48 1 1 0 0 0 48 33 2 0 0 0 0 49 26 2 0 0 0 0 49 41 1 0 0 0 0 50 12 1 0 0 0 0 36 50 1 6 0 0 0 50 41 1 0 0 0 0 51 13 1 0 0 0 0 52 19 1 0 0 0 0 25 53 1 4 0 0 0 54 26 1 0 0 0 0 28 55 1 1 0 0 0 29 56 1 6 0 0 0 30 57 1 1 0 0 0 58 32 1 0 0 0 0 33 59 1 4 0 0 0 34 60 1 4 0 0 0 35 61 1 4 0 0 0 62 37 2 0 0 0 0 63 37 1 0 0 0 0 64 38 2 0 0 0 0 65 38 1 0 0 0 0 66 39 2 0 0 0 0 67 39 1 0 0 0 0 68 41 2 0 0 0 0 73 14 1 0 0 0 0 74 18 1 0 0 0 0 31 74 1 1 0 0 0 75 24 1 0 0 0 0 75 36 1 0 0 0 0 76 23 1 0 0 0 0 76 40 1 0 0 0 0 40 77 1 6 0 0 0 79 69 1 0 0 0 0 79 70 2 0 0 0 0 79 73 1 0 0 0 0 79 78 1 0 0 0 0 80 71 1 0 0 0 0 80 72 2 0 0 0 0 80 77 1 0 0 0 0 80 78 1 0 0 0 0 15 81 1 6 0 0 0 16 82 1 6 0 0 0 83 17 1 0 0 0 0 84 18 1 0 0 0 0 85 20 1 0 0 0 0 21 86 1 1 0 0 0 22 87 1 1 0 0 0 23 88 1 6 0 0 0 24 89 1 1 0 0 0 27 90 1 1 0 0 0 28 91 1 6 0 0 0 29 92 1 1 0 0 0 30 93 1 6 0 0 0 31 94 1 6 0 0 0 36 95 1 1 0 0 0 40 96 1 1 0 0 0 M END > M2MDB001050 > M2MDB > [H]C(N)(CCC[C@]([H])(N=C(O)CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)C([H])(C)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([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)=O)C(O)=N[C@]([H])(C)C(O)=NC([H])(C)C(O)=O)C(O)=O > InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/t15-,16+,17?,18?,20?,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1 > IMWOXEZVYQDRDF-XEJSTGJBSA-N > C41H65N9O28P2 > 1193.9458 > 1193.341425565 > 33 > 108.7442028613159 > 0 > 17 > 0 > 0 > (6S)-2-amino-6-{[(4R)-4-carboxy-4-{[(2S)-2-[(2-{[(2R,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}-1-hydroxybutylidene]amino}-6-{[(1R)-1-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}hexanoic acid > -0.40 > -2.787350435666667 > -3.63 > 1 > 3 > -3 > 2.8859941921044037 > 1.719789287362226 > 597.2600000000002 > 256.7582000000002 > 31 > 0 > 2.80e-01 g/l > (6S)-2-amino-6-{[(4R)-4-carboxy-4-{[(2S)-2-[(2-{[(2R,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}-1-hydroxybutylidene]amino}-6-{[(1R)-1-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}hexanoic acid > 0 > ECMDB20204 > UDP-N-Acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine $$$$