ChEBI Marvin 11020611122D 53 55 0 0 1 0 999 V2000 26.9628 -10.5037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.2954 -10.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7079 -11.2883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6279 -10.5037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8829 -11.2883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.1928 -11.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2171 -14.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9599 -14.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5026 -14.9572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7882 -14.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0737 -14.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5310 -13.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7882 -13.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5310 -12.4822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1021 -12.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8165 -12.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2455 -11.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1185 -10.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5310 -10.8321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 19.9435 -10.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8165 -11.2446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1020 -10.8321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9599 -10.8321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6099 -10.8321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2599 -10.8321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7849 -10.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7849 -11.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4349 -10.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4349 -11.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7849 -10.8321 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 23.4349 -10.8321 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 24.8433 -10.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3979 -11.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5729 -12.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2229 -12.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3979 -12.7808 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 25.3979 -13.6058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7474 -10.2488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3606 -10.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0830 -9.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0750 -10.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3606 -11.6258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9035 -9.5813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7895 -10.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0751 -12.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7895 -11.6257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5039 -10.3882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6744 -14.5447 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.3889 -15.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3889 -14.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1034 -14.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8178 -14.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5323 -14.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 50 1 0 0 0 0 50 49 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 M END > CHEBI:15473 > crotonoyl-CoA > The (E)-isomer of but-2-enoyl-CoA. > 3 > CHEBI:41612; CHEBI:14031; CHEBI:14032; CHEBI:23408; CHEBI:3928 > trans-butyr-2-enoyl-CoA; trans-But-2-enoyl-CoA; Crotonyl-CoA; Crotonoyl-CoA; (E)-but-2-enoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-but-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} > C25H40N7O17P3S > 835.60936 > 835.14143 > 0 > C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 > InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4+/t14-,18-,19-,20+,24-/m1/s1 > KFWWCMJSYSSPSK-PAXLJYGASA-N > C00877 > COO $$$$