Ketcher 11131512082D 1 1.00000 0.00000 0 56 58 0 1 0 999 V2000 14.0037 -1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1955 -1.1646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6950 -2.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3873 -1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6960 -2.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2822 -3.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8358 -6.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7352 -7.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9707 -7.1442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 -6.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 -7.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0051 -5.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0051 -4.1474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2749 -4.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1399 -3.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8702 -2.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5056 -1.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0051 -2.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5045 -1.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1399 -2.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -2.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7352 -2.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -2.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7309 -2.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7341 -1.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7341 -3.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7320 -1.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7320 -3.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7341 -2.1494 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.7320 -2.1494 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.4374 -1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1088 -3.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1098 -4.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1078 -4.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1088 -4.5089 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.1088 -5.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9536 -1.4431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6961 -2.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3600 -0.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5611 -1.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6961 -3.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3535 -0.6349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4263 -2.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5613 -3.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4263 -3.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2913 -1.6120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 -6.6447 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4654 -7.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4654 -8.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1956 -7.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0607 -6.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3305 -6.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3305 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9267 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7928 -6.6447 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 49 1 0 0 0 49 53 1 0 0 0 49 50 2 0 0 0 53 51 2 3 0 0 51 52 1 0 0 0 53 54 1 0 0 0 52 55 1 0 0 0 55 56 1 0 0 0 M END > CHEBI:90362 > 2-methylhexenoyl-CoA > A 2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexenoic acid. > 3 > 2-methylhexenoyl-coenzyme A > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylhexenoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate} > C28H46N7O17P3S > 877.690 > 877.18838 > 0 > [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(=CCCC)C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O > InChI=1S/C28H46N7O17P3S/c1-5-6-7-16(2)27(40)56-11-10-30-18(36)8-9-31-25(39)22(38)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1 > MIAFVRYGHZDNEJ-TYHXJLICSA-N > 7698750 $$$$