Mrv0541 10231213462D 60 62 0 0 0 0 999 V2000 5.3184 14.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4170 11.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0523 11.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 3.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 4.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9024 9.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 6.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9315 14.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8039 12.2581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6654 11.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2893 9.8372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7615 6.6937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2962 3.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0631 10.9413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 7.1786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4608 10.6442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0964 6.6937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8477 11.1962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9754 13.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 5.9090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7162 14.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 10.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 5.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 13.3201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 11.4933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 4.6604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 5.2416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7308 8.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 10.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7811 3.2393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 8.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2454 10.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 6.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3623 13.6171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8877 15.1889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3293 13.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4824 6.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 7.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 8.7951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 8.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1284 9.2439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 7.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0192 12.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 5.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 9.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 9.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 8.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 8.0105 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 9.0724 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.1031 14.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 12.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 10.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9189 7.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 11.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 7.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2257 10.3351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 7.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 11.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 6.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 10.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 0 0 0 8 1 1 1 0 0 0 9 2 1 1 0 0 0 10 3 1 4 0 0 0 11 6 1 1 0 0 0 12 7 1 1 0 0 0 13 4 1 0 0 0 0 15 12 1 0 0 0 0 16 11 1 0 0 0 0 17 15 1 0 0 0 0 18 14 1 0 0 0 0 18 16 1 0 0 0 0 19 9 1 0 0 0 0 20 17 1 0 0 0 0 21 8 1 0 0 0 0 22 14 1 0 0 0 0 24 8 1 0 0 0 0 24 19 2 0 0 0 0 25 10 2 0 0 0 0 14 25 1 6 0 0 0 26 13 2 0 0 0 0 26 23 1 0 0 0 0 27 5 1 0 0 0 0 20 27 1 1 0 0 0 27 23 1 0 0 0 0 28 6 1 0 0 0 0 29 10 1 0 0 0 0 30 13 1 0 0 0 0 15 31 1 6 0 0 0 16 32 1 6 0 0 0 17 33 1 6 0 0 0 19 34 1 4 0 0 0 35 21 2 0 0 0 0 36 21 1 0 0 0 0 37 23 2 0 0 0 0 42 7 1 0 0 0 0 43 9 1 0 0 0 0 18 43 1 1 0 0 0 44 12 1 0 0 0 0 44 20 1 0 0 0 0 45 11 1 0 0 0 0 45 22 1 0 0 0 0 46 22 1 0 0 0 0 48 38 1 0 0 0 0 48 39 2 0 0 0 0 48 42 1 0 0 0 0 48 47 1 0 0 0 0 49 40 1 0 0 0 0 49 41 2 0 0 0 0 49 46 1 0 0 0 0 49 47 1 0 0 0 0 8 50 1 6 0 0 0 9 51 1 6 0 0 0 11 52 1 6 0 0 0 12 53 1 6 0 0 0 14 54 1 1 0 0 0 15 55 1 1 0 0 0 16 56 1 1 0 0 0 17 57 1 1 0 0 0 18 58 1 6 0 0 0 20 59 1 6 0 0 0 60 22 1 0 0 0 0 M END > M2MDB000648 > 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)=O > InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22?/m0/s1 > NTMMCWJNQNKACG-CPDMUANVSA-N > C23H36N4O20P2 > 750.4943 > 750.139812636 > 20 > 64.63361918815096 > 0 > 10 > 0 > 0 > (2S)-2-{[(2R)-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}propanoic acid > -1.26 > -3.1245791570000003 > -1.64 > 1 > 3 > -2 > 2.986712278153094 > 1.7263620426244408 > -3.6645543264939358 > 366.2800000000001 > 151.54929999999996 > 15 > 0 > 1.73e+01 g/l > (2S)-2-{[(2R)-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}propanoic acid > 0 > ECMDB04168 > UDP-N-Acetylmuramoyl-L-alanine $$$$