CDK 2/12/10,15:26 62 64 0 0 0 0 0 0 0 0999 V2000 26.9958 -1.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3284 -1.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7409 -2.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6609 -1.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9159 -2.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2258 -2.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2501 -5.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9929 -5.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5356 -5.9413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8212 -5.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1067 -5.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5640 -4.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8212 -4.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5640 -3.4663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1351 -3.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8495 -3.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2785 -2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1515 -1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5640 -1.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9765 -1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8495 -2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1350 -1.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9929 -1.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6429 -1.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2929 -1.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8179 -0.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8179 -2.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4679 -0.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4679 -2.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8179 -1.8162 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.4679 -1.8162 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.8763 -1.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4309 -2.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6059 -3.7649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2559 -3.7649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4309 -3.7649 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.4309 -4.5899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7804 -1.2329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3936 -1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1160 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1080 -1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3936 -2.6099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9365 -0.5654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8225 -1.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1081 -3.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8225 -2.6098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5369 -1.3723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7074 -5.5288 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.4219 -6.7663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4219 -5.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1364 -5.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8509 -5.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5653 -5.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9943 -5.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8509 -6.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5653 -7.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5653 -8.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2798 -9.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2798 -8.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9942 -8.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2798 -5.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2798 -6.7663 0.0000 O 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 55 1 0 0 0 0 52 53 1 0 0 0 0 53 61 1 0 0 0 0 61 54 2 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 59 2 0 0 0 0 59 58 1 0 0 0 0 59 60 1 0 0 0 0 61 62 1 0 0 0 0 M CHG 1 27 -1 M CHG 1 29 -1 M CHG 1 34 -1 M CHG 1 35 -1 M CHG 1 62 -1 M END > CHEBI:57339 > 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA(5-) > An acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA. > 3 > 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA > C32H45N7O19P3S > 956.72100 > 956.17312 > -5 > CC(C)=CCC\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)n1cnc2c(N)ncnc12 > InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-13+/t20-,25-,26-,27+,31-/m1/s1 > BVEJAKPMABGOEE-JQQGIELXSA-I $$$$