Mrv0541 08131209062D 84 86 0 0 0 0 999 V2000 15.2291 -3.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6595 -2.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4401 -4.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4485 -8.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6383 -8.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9886 -7.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4991 -6.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6890 -6.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3799 0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6329 0.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2798 -0.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6807 -0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0392 -4.1411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9296 -3.0497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.1701 -3.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0983 -8.8184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7987 -7.8829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0392 -6.3238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5498 -1.1788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.4908 -0.8670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1489 -7.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0566 0.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0899 -2.7379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.8409 -1.6140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.0097 -1.8024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.6595 -1.5120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.2798 -2.5820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3093 -4.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3895 -3.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8154 -0.7018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0687 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8494 -6.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6300 -2.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.2392 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3683 -9.5980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5793 -3.5175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3600 -3.5175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3388 -7.2593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7692 -5.5443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9862 -0.4737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5625 -0.3518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8199 0.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7102 -3.0497 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.4190 -8.1948 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 29.8036 0.6984 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 25.4422 -2.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1996 -1.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2233 -2.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1194 -5.0766 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.6595 -4.4529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7480 -9.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0181 -7.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8789 -8.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5287 -9.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3895 -5.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1194 -7.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1688 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4864 -0.3687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1745 -1.9889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3566 -1.1064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6039 -2.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1406 -1.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7397 -3.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0931 -0.3032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3600 -1.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4401 -2.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5203 -1.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3304 -1.1788 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.9802 -1.6465 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.4991 -4.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1194 -2.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8282 -8.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2586 -8.5066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3093 -7.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7352 -1.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2373 -1.6521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7957 -3.5087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0567 -1.8704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4893 -1.1623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3788 -2.2877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2669 -3.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.4665 -1.2085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9000 -2.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 6 4 1 0 0 0 0 8 7 1 0 0 0 0 10 9 2 0 0 0 0 13 1 1 6 0 0 0 14 2 1 1 0 0 0 15 3 1 4 0 0 0 16 5 1 0 0 0 0 17 6 1 0 0 0 0 18 7 1 0 0 0 0 19 11 1 1 0 0 0 20 12 1 1 0 0 0 21 8 1 0 0 0 0 22 9 1 0 0 0 0 24 20 1 0 0 0 0 25 19 1 0 0 0 0 26 24 1 0 0 0 0 27 23 1 0 0 0 0 27 25 1 0 0 0 0 28 13 1 0 0 0 0 29 14 1 0 0 0 0 30 26 1 0 0 0 0 31 16 1 0 0 0 0 32 17 1 0 0 0 0 33 18 1 0 0 0 0 34 23 1 0 0 0 0 16 36 1 6 0 0 0 37 13 1 0 0 0 0 37 29 2 0 0 0 0 38 15 2 0 0 0 0 23 38 1 6 0 0 0 17 39 1 1 0 0 0 39 21 2 0 0 0 0 18 40 1 6 0 0 0 40 28 2 0 0 0 0 41 22 2 0 0 0 0 41 35 1 0 0 0 0 42 10 1 0 0 0 0 30 42 1 1 0 0 0 42 35 1 0 0 0 0 43 11 1 0 0 0 0 44 15 1 0 0 0 0 21 45 1 4 0 0 0 46 22 1 0 0 0 0 24 47 1 6 0 0 0 25 48 1 6 0 0 0 26 49 1 6 0 0 0 28 50 1 4 0 0 0 29 51 1 4 0 0 0 52 31 2 0 0 0 0 53 31 1 0 0 0 0 54 32 2 0 0 0 0 55 32 1 0 0 0 0 56 33 2 0 0 0 0 57 33 1 0 0 0 0 58 35 2 0 0 0 0 63 12 1 0 0 0 0 64 14 1 0 0 0 0 27 64 1 1 0 0 0 65 20 1 0 0 0 0 65 30 1 0 0 0 0 66 19 1 0 0 0 0 66 34 1 0 0 0 0 34 67 1 6 0 0 0 69 59 1 0 0 0 0 69 60 2 0 0 0 0 69 63 1 0 0 0 0 69 68 1 0 0 0 0 70 61 1 0 0 0 0 70 62 2 0 0 0 0 70 67 1 0 0 0 0 70 68 1 0 0 0 0 13 71 1 1 0 0 0 14 72 1 6 0 0 0 16 73 1 6 0 0 0 17 74 1 1 0 0 0 18 75 1 6 0 0 0 19 76 1 6 0 0 0 20 77 1 6 0 0 0 23 78 1 1 0 0 0 24 79 1 1 0 0 0 25 80 1 1 0 0 0 26 81 1 1 0 0 0 27 82 1 6 0 0 0 30 83 1 6 0 0 0 34 84 1 1 0 0 0 M CHG 4 44 -1 45 -1 46 -1 50 -1 M END > M2MDB000650 > 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)=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)/p-4/t13-,14+,16+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,34+/m0/s1 > QUHLBZKCGUXHGP-BHBBPGSKSA-J > C35H51N7O26P2 > 1047.7583 > 1047.235897863 > 29 > 92.9789355014096 > 0 > 11 > -4 > 0 > (4R)-N-[(1S,5R)-5-amino-1,5-dicarboxypentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-oxidopropylidene]amino}butanecarboximidate > -0.82 > -3.353520695000001 > -2.45 > 1 > 3 > -3 > 2.8607983361823255 > 1.7178449464359136 > 543.4000000000001 > 263.3212000000001 > 27 > 0 > 4.00e+00 g/l > (4R)-N-[(1S,5R)-5-amino-1,5-dicarboxypentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-oxidopropylidene]amino}butanecarboximidate > 0 > ECMDB04170 > UDP-N-Acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate $$$$