Mrv0541 10231213412D 53 55 0 0 0 0 999 V2000 2.6215 12.3003 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 3.4061 12.5552 0.0000 C 0 0 0 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 -1.8414 5.9090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5777 13.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 10.1343 0.0000 C 0 0 2 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 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 2.9646 13.9142 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 -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 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 4 3 2 0 0 0 0 7 1 2 0 0 0 0 8 2 1 4 0 0 0 9 5 1 1 0 0 0 10 6 1 1 0 0 0 11 3 1 0 0 0 0 13 10 1 0 0 0 0 14 9 1 0 0 0 0 15 13 1 0 0 0 0 16 12 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 7 1 0 0 0 0 19 12 1 0 0 0 0 21 8 2 0 0 0 0 12 21 1 6 0 0 0 22 11 2 0 0 0 0 22 20 1 0 0 0 0 23 4 1 0 0 0 0 17 23 1 1 0 0 0 23 20 1 0 0 0 0 24 5 1 0 0 0 0 25 8 1 0 0 0 0 26 11 1 0 0 0 0 13 27 1 6 0 0 0 14 28 1 6 0 0 0 15 29 1 6 0 0 0 30 18 2 0 0 0 0 31 18 1 0 0 0 0 32 20 2 0 0 0 0 37 6 1 0 0 0 0 38 7 1 0 0 0 0 16 38 1 1 0 0 0 39 10 1 0 0 0 0 39 17 1 0 0 0 0 40 9 1 0 0 0 0 40 19 1 0 0 0 0 19 41 1 6 0 0 0 43 33 1 0 0 0 0 43 34 2 0 0 0 0 43 37 1 0 0 0 0 43 42 1 0 0 0 0 44 35 1 0 0 0 0 44 36 2 0 0 0 0 44 41 1 0 0 0 0 44 42 1 0 0 0 0 9 45 1 6 0 0 0 10 46 1 6 0 0 0 12 47 1 1 0 0 0 13 48 1 1 0 0 0 14 49 1 1 0 0 0 15 50 1 1 0 0 0 16 51 1 6 0 0 0 17 52 1 6 0 0 0 19 53 1 1 0 0 0 M END > M2MDB000647 > M2MDB > [H][C@]1(COP(O)(=O)OP(O)(=O)O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(OC(=C)C(O)=O)[C@@]2([H])N=C(C)O)O[C@@]([H])(N2C=CC(O)=NC2=O)[C@]([H])(O)[C@]1([H])O > InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 > BEGZZYPUNCJHKP-DBYWSUQTSA-N > C20H29N3O19P2 > 677.4005 > 677.087048785 > 18 > 56.583386860706995 > 0 > 9 > 0 > 0 > 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}prop-2-enoic acid > -1.27 > -3.4518442716666673 > -1.56 > 1 > 3 > -2 > 3.016568761008287 > 1.7274632319320222 > -3.6550956272391186 > 333.69000000000005 > 134.14919999999998 > 13 > 0 > 1.86e+01 g/l > 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}prop-2-enoic acid > 0 > ECMDB04167 > UDP-N-Acetyl-3-(1-carboxyvinyl)-D-glucosamine $$$$