Marvin 05311117062D 57 59 0 0 0 0 999 V2000 2.6684 1.2558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0010 1.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 0.4712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3335 1.2558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5885 0.4712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8984 -0.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 -3.1977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5062 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -3.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 -1.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5062 -1.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 -0.7227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1923 -0.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4779 -0.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 0.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1759 1.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 0.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3509 1.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4779 0.5149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1924 0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 1.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 0.1024 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8595 1.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 0.1024 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5095 0.9274 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 0.9274 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5489 1.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -0.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -1.0213 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9285 -1.0213 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1035 -1.0213 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -1.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 1.5107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7886 2.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 1.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 0.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 2.1782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4951 0.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7807 -0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4951 0.1338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2095 1.3713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 -2.7852 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9055 -4.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9055 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1911 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 -2.7853 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 13 10 1 0 0 0 0 10 9 1 0 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 11 2 0 0 0 0 12 14 1 0 0 0 0 16 14 1 0 0 0 0 13 12 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 21 19 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 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 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 32 25 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 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 M CHG 4 27 -1 29 -1 34 -1 35 -1 M END > CHEBI:62242 > trans-oct-2-enoyl-CoA(4-) > A trans-2,3-didehydroacyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate OH groups of trans-oct-2-enoyl-CoA; major species at pH 7.3. > 3 > trans-oct-2-enoyl-coenzyme A(4-); trans-2-octenoyl-coenzyme A(4-); trans-2,3-didehydroacyl-CoA (C8)(4-); (2E)-octenoyl-coenzyme A(4-); (2E)-octenoyl-CoA(4-); (2E)-octenoyl-CoA > C29H44N7O17P3S > 887.68300 > 887.17492 > -4 > CCCCC\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/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b9-8+/t18-,22-,23-,24+,28-/m1/s1 > CPSDNAXXKWVYIY-NTLMCJQISA-J > CPD0-2108 $$$$