METATOOL OUTPUT Version 3.5 (28.03.2001) C:\METATOOL\META35~1.EXE INPUT FILE: EXAMPLE7.TXT INTERNAL METABOLITES: 19 REACTIONS: 6 2 external NADPH 2 external NADP+ 2 external isopentenyl_diphosphate 1 int (S)-3-Hydroxy-3-methylglutaryl-CoA 1 int (R)-mevalonate 1 int CoA 1 int Calcidiol 1 int O2 1 int calcitriol 1 int H2O 1 int Geranyl_diphosphate 1 int diphosphate 1 int trans,trans-farnesyl_diphosphate 1 int ATP 1 int (R)-5-diphosphomevalonate 1 int ADP 1 int phosphate 1 int CO2 1 int Isopentenyl_diphosphate 1 int dimethylallyl_diphosphate 1 int (S)-2,3-Epoxysqualene 1 int lanosterol 22 metabolites, 25 is the summarized frequency edges frequency of nodes 0 0 1 19 2 3 STOICHIOMETRIC MATRIX matrix dimension r19 x c6 0 -1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 -1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 1 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 1 The following line indicates reversible (0) and irreversible reactions (1) 0 1 1 1 1 1 rows and columns are sorted as declared in the inputfile NOT BALANCED INTERNAL METABOLITES (S)-3-Hydroxy-3-methylglutaryl-CoA (R)-mevalonate CoA Calcidiol O2 calcitriol H2O Geranyl_diphosphate diphosphate trans,trans-farnesyl_diphosphate ATP (R)-5-diphosphomevalonate ADP phosphate CO2 Isopentenyl_diphosphate dimethylallyl_diphosphate (S)-2,3-Epoxysqualene lanosterol KERNEL matrix dimension r0 x c6 6 reactions (columns) are sorted in the same order as in the ENZREV ENZIRREV section. enzymes - not found - overall reaction - not found - The remaining overall reactions perform no net transformation of external metabolites. SUBSETS OF REACTIONS matrix dimension r0 x c6 6 reactions (columns) are sorted in the same order as in the ENZREV ENZIRREV section. enzymes - not found - overall reaction - not found - The remaining overall reactions perform no net transformation of external metabolites. REDUCED SYSTEM with 19 branch point metabolites in 6 reactions (columns) matrix dimension r0 x c6 The following line indicates reversible (0) and irreversible reactions (1) 0 0 0 0 0 0 -> Branch metabolites are : met cons built reactions -> No branch metabolites are : met cons built reactions (S)-3-Hydroxy-3-methylglutaryl-CoA 1 0 1 i (R)-mevalonate 0 1 1 i CoA 0 1 1 i Calcidiol 1 0 1 i O2 1 0 1 i calcitriol 0 1 1 i H2O 0 1 1 i Geranyl_diphosphate 1 0 1 i diphosphate 0 1 1 i trans,trans-farnesyl_diphosphate 0 1 1 i ATP 1 0 1 i (R)-5-diphosphomevalonate 1 0 1 i ADP 0 1 1 i phosphate 0 1 1 i CO2 0 1 1 i Isopentenyl_diphosphate 1 0 1 r dimethylallyl_diphosphate 0 1 1 r (S)-2,3-Epoxysqualene 1 0 1 i lanosterol 0 1 1 i CONVEX BASIS matrix dimension r0 x c6 enzymes - not found - overall reaction - not found - The remaining overall reactions perform no net transformation of external metabolites. CONSERVATION RELATIONS matrix dimension r13 x c19 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 : (S)-3-Hydroxy-3-methylglutaryl-CoA + (R)-mevalonate = const 2 : (S)-3-Hydroxy-3-methylglutaryl-CoA + CoA = const 3 : Calcidiol + O2 = const 4 : Calcidiol + calcitriol = const 5 : Calcidiol + H2O = const 6 : Geranyl_diphosphate + diphosphate = const 7 : Geranyl_diphosphate + trans,trans-farnesyl_diphosphate = const 8 : ATP + (R)-5-diphosphomevalonate = const 9 : ATP + ADP = const 10 : ATP + phosphate = const 11 : ATP + CO2 = const 12 : Isopentenyl_diphosphate + dimethylallyl_diphosphate = const 13 : (S)-2,3-Epoxysqualene + lanosterol = const ELEMENTARY MODES matrix dimension r0 x c6 6 reactions (columns) are sorted in the same order as in the ENZREV ENZIRREV section. enzymes - not found - overall reaction - not found - The remaining overall reactions perform no net transformation of external metabolites. The elementary modes ARE EQUAL to convex basis.