CDK 2/12/10,15:26 65 67 0 0 0 0 0 0 0 0999 V2000 32.1425 -1.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4751 -1.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8876 -2.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8076 -1.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0626 -2.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3725 -3.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3968 -5.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1396 -6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6823 -6.1067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9679 -5.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2534 -6.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7107 -4.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9679 -4.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7107 -3.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2818 -3.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9962 -3.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4252 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2982 -1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7107 -1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1232 -1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9962 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2817 -1.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1396 -1.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7896 -1.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4396 -1.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9646 -1.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9646 -2.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6146 -1.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6146 -2.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9646 -1.9816 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.6146 -1.9816 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 30.0230 -1.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5776 -3.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7526 -3.9303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4026 -3.9303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5776 -3.9303 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 30.5776 -4.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9271 -1.3983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5403 -1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2627 -0.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2547 -1.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5403 -2.7753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0832 -0.7308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9692 -1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2548 -3.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9692 -2.7752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6836 -1.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8541 -5.6942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 27.5686 -6.9317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5686 -6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2830 -5.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9975 -6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7120 -4.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7120 -5.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4264 -6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1409 -5.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8554 -6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5699 -4.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5699 -5.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2843 -6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9988 -5.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7133 -6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4277 -4.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4277 -5.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1422 -6.1067 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 1 0 0 0 0 52 54 1 0 0 0 0 54 53 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 57 59 1 0 0 0 0 59 58 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 64 1 0 0 0 0 64 63 1 0 0 0 0 64 65 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 END > CHEBI:57351 > 4,8,12-trimethyltridecanoyl-CoA(4-) > A multi-methyl-branched fatty acyl-CoA(4−) arising from deprotonation of phosphate and diphosphate functions of 4,8,12-trimethyltridecanoyl-CoA. > 3 > 4,8,12-trimethyltridecanoyl-coenzyme A(4-); 4,8,12-trimethyltridecanoyl-CoA tetraanion; 4,8,12-trimethyltridecanoyl-CoA > 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(4,8,12-trimethyltridecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate} > C37H62N7O17P3S > 1001.91100 > 1001.31577 > -4 > CC(C)CCCC(C)CCCC(C)CCC(=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/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t24?,25?,26-,30-,31-,32+,36-/m1/s1 > ZYUOZFCHODHLHG-LEJRVOBCSA-J $$$$