Ketcher 04221515022D 1 1.00000 0.00000 0 53 55 0 1 0 999 V2000 17.1229 -1.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3147 -1.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8142 -2.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5066 -1.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8154 -2.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4014 -3.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9551 -6.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8545 -7.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0899 -7.2289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2249 -6.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3599 -7.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -5.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2249 -5.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -4.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 -4.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2593 -3.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9895 -2.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6249 -1.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -2.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6238 -1.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2593 -2.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3941 -2.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8545 -2.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8523 -2.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8501 -2.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8535 -1.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8535 -3.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8513 -1.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8513 -3.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8535 -2.2342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.8513 -2.2342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 -1.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2281 -3.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2291 -4.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2269 -4.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2281 -4.5937 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.2281 -5.5926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0729 -1.5280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8153 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4792 -0.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6803 -1.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8153 -3.1952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4727 -0.7197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5455 -2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6804 -3.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5455 -3.1951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4105 -1.6967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7196 -6.7295 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5847 -8.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5847 -7.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4499 -6.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3149 -7.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3149 -8.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 3 6 1 6 0 0 4 32 1 1 0 0 5 4 1 0 0 0 5 33 1 6 0 0 9 7 1 0 0 0 7 8 1 0 0 0 8 48 1 0 0 0 10 9 1 0 0 0 13 10 1 0 0 0 10 11 2 0 0 0 12 14 1 0 0 0 13 12 1 0 0 0 16 14 1 0 0 0 16 15 2 0 0 0 16 21 1 0 0 0 19 17 1 0 0 0 17 23 1 0 0 0 19 18 1 0 0 0 21 19 1 0 0 0 19 20 1 0 0 0 21 22 1 6 0 0 23 30 1 0 0 0 30 24 1 0 0 0 24 31 1 0 0 0 31 25 1 0 0 0 32 25 1 0 0 0 30 26 2 0 0 0 30 27 1 0 0 0 31 28 2 0 0 0 31 29 1 0 0 0 33 36 1 0 0 0 36 34 1 0 0 0 36 35 1 0 0 0 36 37 2 0 0 0 39 38 1 0 0 0 40 38 1 0 0 0 41 39 2 0 0 0 42 39 1 0 0 0 43 40 2 0 0 0 44 41 1 0 0 0 43 41 1 0 0 0 45 42 2 0 0 0 46 44 2 0 0 0 47 44 1 0 0 0 46 45 1 0 0 0 48 50 1 0 0 0 50 49 2 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 2 0 0 0 M END > CHEBI:28673 > 3-oxopropanoyl-CoA > An acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxopropanoic acid. > 3 > CHEBI:1652; CHEBI:20181 > Malonyl semialdehyde-CoA; 3-Oxopropionyl-CoA; 3-oxopropanoyl-coenzyme A > C24H38N7O18P3S > 837.58100 > 837.12069 > 0 > CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=O > InChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1 > NMEYBPUHJHMRHU-IEXPHMLFSA-N > 78199 > C05989 > CPD-17259 $$$$