Mrv0541 10231213492D 92 94 0 0 0 0 999 V2000 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 8.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 7.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 9.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7615 6.2599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0164 7.0445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 7.0445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 8.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 9.1331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 7.7120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7811 9.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 6.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 7.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 8.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 6.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2822 -0.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6101 5.6745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 0.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 5.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 -1.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 6.9155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 0.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 7.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 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 7 1 0 0 0 0 13 11 2 0 0 0 0 16 1 1 1 0 0 0 17 2 1 6 0 0 0 18 3 1 6 0 0 0 19 4 1 0 0 0 0 20 5 1 4 0 0 0 21 8 1 0 0 0 0 22 9 1 0 0 0 0 23 14 1 1 0 0 0 24 15 1 1 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 16 1 0 0 0 0 33 17 1 0 0 0 0 34 19 1 0 0 0 0 35 21 1 0 0 0 0 36 30 1 0 0 0 0 37 18 1 0 0 0 0 38 22 1 0 0 0 0 39 27 1 0 0 0 0 41 12 1 0 0 0 0 42 17 1 0 0 0 0 42 34 2 0 0 0 0 43 16 1 0 0 0 0 43 35 2 0 0 0 0 44 18 1 0 0 0 0 44 32 2 0 0 0 0 45 20 2 0 0 0 0 27 45 1 6 0 0 0 21 46 1 6 0 0 0 46 25 2 0 0 0 0 47 22 1 4 0 0 0 47 33 2 0 0 0 0 48 26 2 0 0 0 0 48 40 1 0 0 0 0 49 13 1 0 0 0 0 36 49 1 1 0 0 0 49 40 1 0 0 0 0 50 14 1 0 0 0 0 51 20 1 0 0 0 0 25 52 1 4 0 0 0 53 26 1 0 0 0 0 28 54 1 6 0 0 0 29 55 1 6 0 0 0 30 56 1 6 0 0 0 32 57 1 4 0 0 0 58 33 1 0 0 0 0 34 59 1 4 0 0 0 35 60 1 4 0 0 0 61 37 2 0 0 0 0 62 37 1 0 0 0 0 63 38 2 0 0 0 0 64 38 1 0 0 0 0 65 40 2 0 0 0 0 70 15 1 0 0 0 0 71 19 1 0 0 0 0 31 71 1 1 0 0 0 72 24 1 0 0 0 0 72 36 1 0 0 0 0 73 23 1 0 0 0 0 73 39 1 0 0 0 0 74 39 1 0 0 0 0 76 66 1 0 0 0 0 76 67 2 0 0 0 0 76 70 1 0 0 0 0 76 75 1 0 0 0 0 77 68 1 0 0 0 0 77 69 2 0 0 0 0 77 74 1 0 0 0 0 77 75 1 0 0 0 0 16 78 1 6 0 0 0 17 79 1 1 0 0 0 18 80 1 1 0 0 0 81 19 1 0 0 0 0 21 82 1 6 0 0 0 83 22 1 0 0 0 0 23 84 1 6 0 0 0 24 85 1 6 0 0 0 27 86 1 1 0 0 0 28 87 1 1 0 0 0 29 88 1 1 0 0 0 30 89 1 1 0 0 0 31 90 1 6 0 0 0 36 91 1 6 0 0 0 92 39 1 0 0 0 0 M END > M2MDB001051 > 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)=N[C@@]([H])(C)C(O)=NC([H])(CCC(O)=N[C@@]([H])(CCCCN)C(O)=N[C@]([H])(C)C(O)=N[C@]([H])(C)C(O)=O)C(O)=O > InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/t16-,17+,18-,19?,21+,22?,23-,24-,27-,28-,29-,30-,31-,36-,39?/m1/s1 > PFMVORMCVGOQKR-FQSOPKRZSA-N > C40H65N9O26P2 > 1149.9363 > 1149.351596321 > 31 > 106.12293432468138 > 0 > 16 > 0 > 0 > 4-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-2-{[(2S)-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}butanoic acid > -0.38 > -3.725663718947443 > -3.75 > 1 > 3 > -3 > 2.7944461147899182 > 1.7121637935196965 > 10.205490304515552 > 559.9600000000002 > 250.9283000000002 > 30 > 0 > 2.05e-01 g/l > 4-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-2-{[(2S)-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}butanoic acid > 0 > ECMDB20205 > UDP-N-Acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine $$$$