Ketcher 08132109272D 1 1.00000 0.00000 0 57 59 0 1 0 999 V2000 19.1082 -31.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3000 -31.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7995 -32.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4919 -31.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8005 -32.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3868 -33.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9399 -36.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8394 -37.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0747 -37.3463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -36.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3444 -37.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1091 -35.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -35.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1091 -34.3493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3788 -34.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2438 -33.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9743 -32.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6096 -31.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1091 -32.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6086 -31.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2438 -32.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3788 -32.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8394 -32.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8374 -32.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8354 -32.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8384 -31.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8384 -33.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8364 -31.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8364 -33.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8384 -32.3512 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.8364 -32.3512 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.5418 -31.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2134 -33.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2144 -34.7109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2122 -34.7109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2134 -34.7109 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.2134 -35.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0583 -31.6450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8008 -32.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4646 -30.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6658 -31.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8008 -33.3123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4582 -30.8366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5311 -32.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6661 -33.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5311 -33.3122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3961 -31.8137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7046 -36.8468 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.1650 -36.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4347 -36.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0303 -38.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0303 -37.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8955 -36.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5696 -37.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5696 -38.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3000 -37.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3000 -38.3453 0.0000 C 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 54 1 0 0 0 54 50 1 0 0 0 50 56 2 0 0 0 56 49 1 0 0 0 49 52 1 0 0 0 52 51 2 0 0 0 52 53 1 0 0 0 54 55 2 0 0 0 56 57 1 0 0 0 M END > CHEBI:15488 > trans-3-methylglutaconyl-CoA > The S-(trans-3-methylglutaconyl) derivative of coenzyme A. > 3 > CHEBI:11860; CHEBI:1603; CHEBI:12863; CHEBI:20132 > trans-3-methylglutaconyl-coenzyme A; trans-3-Methylglutaconyl-CoA; S-3-methylglutaconyl-coenzyme A; 3-Methylglutaconyl-CoA; 3-methylglutaconyl CoA; (E)-3-methylglutaconyl-1-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxy-3-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} > C27H42N7O19P3S > 893.640 > 893.14690 > 0 > C\C(CC(O)=O)=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)N1C=NC2=C1N=CN=C2N > InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-9+/t15-,20-,21-,22+,26-/m1/s1 > GXKSHRDAHFLWPN-RKYLSHMCSA-N > 6247-73-0 > C03231 > LMFA07050388 > 3-Methylglutaconyl-CoA > 10896289; 15192029; 16482430; 16640564; 23225771; 27271456; 29742810; 3071703; 32431008; 32914510; 33280817; 3841150 $$$$