%* Data Describing the starting set of metabolites atom(Compound name, Atom number, Atom type). bond(Compound name, Chemical bond type, Atom number1, Greater Atom number2). *% % Sterol from PWY-2541 atom("cycloartenol",1..30,carb). atom("cycloartenol",31,oxyg). bond("cycloartenol",single,1,2). bond("cycloartenol",single,1,10). bond("cycloartenol",single,2,3). bond("cycloartenol",single,3,4). bond("cycloartenol",singleR,3,31). bond("cycloartenol",single,4,5). bond("cycloartenol",singleR,4,29). bond("cycloartenol",singleS,4,28). bond("cycloartenol",single,5,6). bond("cycloartenol",single,5,10). bond("cycloartenol",single,6,7). bond("cycloartenol",single,7,8). bond("cycloartenol",single,8,9). bond("cycloartenol",single,8,14). bond("cycloartenol",single,9,10). bond("cycloartenol",single,9,11).bond("cycloartenol",singleR,9,19). bond("cycloartenol",singleR,10,19). bond("cycloartenol",single,11,12). bond("cycloartenol",single,12,13). bond("cycloartenol",single,13,14). bond("cycloartenol",single,14,15). bond("cycloartenol",singleS,14,30). bond("cycloartenol",single,15,16). bond("cycloartenol",single,16,17). bond("cycloartenol",single,13,17). bond("cycloartenol",singleR,13,18). bond("cycloartenol",singleR,17,20). bond("cycloartenol",singleS,20,21). bond("cycloartenol",single,20,22). bond("cycloartenol",single,22,23). bond("cycloartenol",single,23,24). bond("cycloartenol",double,24,25). bond("cycloartenol",single,25,26). bond("cycloartenol",single,25,27). atom("sitosterol",1..24,carb). atom("sitosterol",241,carb). atom("sitosterol",242,carb). atom("sitosterol",25..27,carb). atom("sitosterol",31,oxyg). bond("sitosterol",single,1,2). bond("sitosterol",single,1,10). bond("sitosterol",single,2,3). bond("sitosterol",single,3,4). bond("sitosterol",singleR,3,31). bond("sitosterol",single,4,5). bond("sitosterol",double,5,6). bond("sitosterol",single,5,10). bond("sitosterol",single,6,7). bond("sitosterol",single,7,8). bond("sitosterol",single,8,9). bond("sitosterol",single,8,14). bond("sitosterol",single,9,10). bond("sitosterol",single,9,11). bond("sitosterol",singleR,10,19). bond("sitosterol",single,11,12). bond("sitosterol",single,12,13). bond("sitosterol",single,13,14). bond("sitosterol",single,14,15). bond("sitosterol",single,15,16). bond("sitosterol",single,16,17). bond("sitosterol",single,13,17). bond("sitosterol",singleR,13,18). bond("sitosterol",singleR,17,20). bond("sitosterol",singleS,20,21). bond("sitosterol",single,20,22). bond("sitosterol",single,22,23). bond("sitosterol",single,23,24). bond("sitosterol",singleR,24,241). bond("sitosterol",single,241,242). bond("sitosterol",single,24,25). bond("sitosterol",single,25,26). bond("sitosterol",single,25,27). atom("stigmasterol",1..24,carb). atom("stigmasterol",241,carb). atom("stigmasterol",242,carb). atom("stigmasterol",25..27,carb). atom("stigmasterol",31,oxyg). bond("stigmasterol",single,1,2). bond("stigmasterol",single,1,10). bond("stigmasterol",single,2,3). bond("stigmasterol",single,3,4). bond("stigmasterol",singleR,3,31). bond("stigmasterol",single,4,5). bond("stigmasterol",double,5,6). bond("stigmasterol",single,5,10). bond("stigmasterol",single,6,7). bond("stigmasterol",single,7,8). bond("stigmasterol",single,8,9). bond("stigmasterol",single,8,14). bond("stigmasterol",single,9,10). bond("stigmasterol",single,9,11). bond("stigmasterol",singleR,10,19). bond("stigmasterol",single,11,12). bond("stigmasterol",single,12,13). bond("stigmasterol",single,13,14). bond("stigmasterol",single,14,15). bond("stigmasterol",single,15,16). bond("stigmasterol",single,16,17). bond("stigmasterol",single,13,17). bond("stigmasterol",singleR,13,18). bond("stigmasterol",singleR,17,20). bond("stigmasterol",singleS,20,21). bond("stigmasterol",single,20,22). bond("stigmasterol",double,22,23). bond("stigmasterol",single,23,24). bond("stigmasterol",singleR,24,241). bond("stigmasterol",single,241,242). bond("stigmasterol",single,24,25). bond("stigmasterol",single,25,26). bond("stigmasterol",single,25,27). atom("24-methylenecholesterol",1..24,carb). atom("24-methylenecholesterol",241,carb). atom("24-methylenecholesterol",25..27,carb). atom("24-methylenecholesterol",31,oxyg). bond("24-methylenecholesterol",single,1,2). bond("24-methylenecholesterol",single,1,10). bond("24-methylenecholesterol",single,2,3). bond("24-methylenecholesterol",single,3,4). bond("24-methylenecholesterol",singleR,3,31). bond("24-methylenecholesterol",single,4,5). bond("24-methylenecholesterol",double,5,6). bond("24-methylenecholesterol",single,5,10). bond("24-methylenecholesterol",single,6,7). bond("24-methylenecholesterol",single,7,8). bond("24-methylenecholesterol",single,8,9). bond("24-methylenecholesterol",single,8,14). bond("24-methylenecholesterol",single,9,10). bond("24-methylenecholesterol",single,9,11). bond("24-methylenecholesterol",singleR,10,19). bond("24-methylenecholesterol",single,11,12). bond("24-methylenecholesterol",single,12,13). bond("24-methylenecholesterol",single,13,14). bond("24-methylenecholesterol",single,14,15). bond("24-methylenecholesterol",single,15,16). bond("24-methylenecholesterol",single,16,17). bond("24-methylenecholesterol",single,13,17). bond("24-methylenecholesterol",singleR,13,18). bond("24-methylenecholesterol",singleR,17,20). bond("24-methylenecholesterol",singleS,20,21). bond("24-methylenecholesterol",single,20,22). bond("24-methylenecholesterol",single,22,23). bond("24-methylenecholesterol",single,23,24). bond("24-methylenecholesterol",double,24,241). bond("24-methylenecholesterol",single,24,25). bond("24-methylenecholesterol",single,25,26). bond("24-methylenecholesterol",single,25,27). % campesterol sub-path atom("campesterol",1..24,carb). atom("campesterol",241,carb). atom("campesterol",25..27,carb). atom("campesterol",31,oxyg). bond("campesterol",single,1,2). bond("campesterol",single,1,10). bond("campesterol",single,2,3). bond("campesterol",single,3,4). bond("campesterol",singleR,3,31). bond("campesterol",single,4,5). bond("campesterol",double,5,6). bond("campesterol",single,5,10). bond("campesterol",single,6,7). bond("campesterol",single,7,8). bond("campesterol",single,8,9). bond("campesterol",single,8,14). bond("campesterol",single,9,10). bond("campesterol",single,9,11). bond("campesterol",singleR,10,19). bond("campesterol",single,11,12). bond("campesterol",single,12,13). bond("campesterol",single,13,14). bond("campesterol",single,14,15). bond("campesterol",single,15,16). bond("campesterol",single,16,17). bond("campesterol",single,13,17). bond("campesterol",singleR,13,18). bond("campesterol",singleR,17,20). bond("campesterol",singleS,20,21). bond("campesterol",single,20,22). bond("campesterol",single,22,23). bond("campesterol",single,23,24). bond("campesterol",singleR,24,241). bond("campesterol",single,24,25). bond("campesterol",single,25,26). bond("campesterol",single,25,27). atom("brassicasterol",1..24,carb). atom("brassicasterol",241,carb). atom("brassicasterol",25..27,carb). atom("brassicasterol",31,oxyg). bond("brassicasterol",single,1,2). bond("brassicasterol",single,1,10). bond("brassicasterol",single,2,3). bond("brassicasterol",single,3,4). bond("brassicasterol",singleR,3,31). bond("brassicasterol",single,4,5). bond("brassicasterol",double,5,6). bond("brassicasterol",single,5,10). bond("brassicasterol",single,6,7). bond("brassicasterol",single,7,8). bond("brassicasterol",single,8,9). bond("brassicasterol",single,8,14). bond("brassicasterol",single,9,10). bond("brassicasterol",single,9,11). bond("brassicasterol",singleR,10,19). bond("brassicasterol",single,11,12). bond("brassicasterol",single,12,13). bond("brassicasterol",single,13,14). bond("brassicasterol",single,14,15). bond("brassicasterol",single,15,16). bond("brassicasterol",single,16,17). bond("brassicasterol",single,13,17). bond("brassicasterol",singleR,13,18). bond("brassicasterol",singleR,17,20). bond("brassicasterol",singleS,20,21). bond("brassicasterol",single,20,22). bond("brassicasterol",double,22,23). bond("brassicasterol",single,23,24). bond("brassicasterol",singleR,24,241). bond("brassicasterol",single,24,25). bond("brassicasterol",single,25,26). bond("brassicasterol",single,25,27). % Early SSR Intervention - PWY-18C3-1 atom("cycloartanol",1..30,carb). atom("cycloartanol",31,oxyg). bond("cycloartanol",single,1,2). bond("cycloartanol",single,1,10). bond("cycloartanol",single,2,3). bond("cycloartanol",single,3,4). bond("cycloartanol",singleR,3,31). bond("cycloartanol",single,4,5). bond("cycloartanol",singleR,4,29). bond("cycloartanol",singleS,4,28). bond("cycloartanol",single,5,6). bond("cycloartanol",single,5,10). bond("cycloartanol",single,6,7). bond("cycloartanol",single,7,8). bond("cycloartanol",single,8,9). bond("cycloartanol",single,8,14). bond("cycloartanol",single,9,10). bond("cycloartanol",single,9,11).bond("cycloartanol",singleR,9,19). bond("cycloartanol",singleR,10,19). bond("cycloartanol",single,11,12). bond("cycloartanol",single,12,13). bond("cycloartanol",single,13,14). bond("cycloartanol",single,14,15). bond("cycloartanol",singleS,14,30). bond("cycloartanol",single,15,16). bond("cycloartanol",single,16,17). bond("cycloartanol",single,13,17). bond("cycloartanol",singleR,13,18). bond("cycloartanol",singleR,17,20). bond("cycloartanol",singleS,20,21). bond("cycloartanol",single,20,22). bond("cycloartanol",single,22,23). bond("cycloartanol",single,23,24). bond("cycloartanol",single,24,25). bond("cycloartanol",single,25,26). bond("cycloartanol",single,25,27). atom("31-norcycloartanol",1..28,carb). atom("31-norcycloartanol",30,carb). atom("31-norcycloartanol",31,oxyg). bond("31-norcycloartanol",single,1,2). bond("31-norcycloartanol",single,1,10). bond("31-norcycloartanol",single,2,3). bond("31-norcycloartanol",single,3,4). bond("31-norcycloartanol",singleR,3,31). bond("31-norcycloartanol",single,4,5). bond("31-norcycloartanol",singleS,4,28). bond("31-norcycloartanol",single,5,6). bond("31-norcycloartanol",single,5,10). bond("31-norcycloartanol",single,6,7). bond("31-norcycloartanol",single,7,8). bond("31-norcycloartanol",single,8,9). bond("31-norcycloartanol",single,8,14). bond("31-norcycloartanol",single,9,10). bond("31-norcycloartanol",single,9,11). bond("31-norcycloartanol",singleR,9,19). bond("31-norcycloartanol",singleR,10,19). bond("31-norcycloartanol",single,11,12). bond("31-norcycloartanol",single,12,13). bond("31-norcycloartanol",single,13,14). bond("31-norcycloartanol",single,14,15). bond("31-norcycloartanol",singleS,14,30). bond("31-norcycloartanol",single,15,16). bond("31-norcycloartanol",single,16,17). bond("31-norcycloartanol",single,13,17). bond("31-norcycloartanol",singleR,13,18). bond("31-norcycloartanol",singleR,17,20). bond("31-norcycloartanol",singleS,20,21). bond("31-norcycloartanol",single,20,22). bond("31-norcycloartanol",single,22,23). bond("31-norcycloartanol",single,23,24). bond("31-norcycloartanol",single,24,25). bond("31-norcycloartanol",single,25,26). bond("31-norcycloartanol",single,25,27). atom("4α,14α-dimethyl-cholesta-8-enol",1..28,carb). atom("4α,14α-dimethyl-cholesta-8-enol",30,carb). atom("4α,14α-dimethyl-cholesta-8-enol",31,oxyg). bond("4α,14α-dimethyl-cholesta-8-enol",single,1,2). bond("4α,14α-dimethyl-cholesta-8-enol",single,1,10). bond("4α,14α-dimethyl-cholesta-8-enol",single,2,3). bond("4α,14α-dimethyl-cholesta-8-enol",single,3,4). bond("4α,14α-dimethyl-cholesta-8-enol",singleR,3,31). bond("4α,14α-dimethyl-cholesta-8-enol",single,4,5). bond("4α,14α-dimethyl-cholesta-8-enol",singleS,4,28). bond("4α,14α-dimethyl-cholesta-8-enol",single,5,6). bond("4α,14α-dimethyl-cholesta-8-enol",single,5,10). bond("4α,14α-dimethyl-cholesta-8-enol",single,6,7). bond("4α,14α-dimethyl-cholesta-8-enol",single,7,8). bond("4α,14α-dimethyl-cholesta-8-enol",double,8,9). bond("4α,14α-dimethyl-cholesta-8-enol",single,8,14). bond("4α,14α-dimethyl-cholesta-8-enol",single,9,10). bond("4α,14α-dimethyl-cholesta-8-enol",single,9,11). bond("4α,14α-dimethyl-cholesta-8-enol",singleR,10,19). bond("4α,14α-dimethyl-cholesta-8-enol",single,11,12). bond("4α,14α-dimethyl-cholesta-8-enol",single,12,13). bond("4α,14α-dimethyl-cholesta-8-enol",single,13,14). bond("4α,14α-dimethyl-cholesta-8-enol",single,14,15). bond("4α,14α-dimethyl-cholesta-8-enol",singleS,14,30). bond("4α,14α-dimethyl-cholesta-8-enol",single,15,16). bond("4α,14α-dimethyl-cholesta-8-enol",single,16,17). bond("4α,14α-dimethyl-cholesta-8-enol",single,13,17). bond("4α,14α-dimethyl-cholesta-8-enol",singleR,13,18). bond("4α,14α-dimethyl-cholesta-8-enol",singleR,17,20). bond("4α,14α-dimethyl-cholesta-8-enol",singleS,20,21). bond("4α,14α-dimethyl-cholesta-8-enol",single,20,22). bond("4α,14α-dimethyl-cholesta-8-enol",single,22,23). bond("4α,14α-dimethyl-cholesta-8-enol",single,23,24). bond("4α,14α-dimethyl-cholesta-8-enol",single,24,25). bond("4α,14α-dimethyl-cholesta-8-enol",single,25,26). bond("4α,14α-dimethyl-cholesta-8-enol",single,25,27). atom("4α-methyl-cholesta-8,14-dienol",1..28,carb). atom("4α-methyl-cholesta-8,14-dienol",31,oxyg). bond("4α-methyl-cholesta-8,14-dienol",single,1,2). bond("4α-methyl-cholesta-8,14-dienol",single,1,10). bond("4α-methyl-cholesta-8,14-dienol",single,2,3). bond("4α-methyl-cholesta-8,14-dienol",single,3,4). bond("4α-methyl-cholesta-8,14-dienol",singleR,3,31). bond("4α-methyl-cholesta-8,14-dienol",single,4,5). bond("4α-methyl-cholesta-8,14-dienol",singleS,4,28). bond("4α-methyl-cholesta-8,14-dienol",single,5,6). bond("4α-methyl-cholesta-8,14-dienol",single,5,10). bond("4α-methyl-cholesta-8,14-dienol",single,6,7). bond("4α-methyl-cholesta-8,14-dienol",single,7,8). bond("4α-methyl-cholesta-8,14-dienol",double,8,9). bond("4α-methyl-cholesta-8,14-dienol",single,8,14). bond("4α-methyl-cholesta-8,14-dienol",single,9,10). bond("4α-methyl-cholesta-8,14-dienol",single,9,11). bond("4α-methyl-cholesta-8,14-dienol",singleR,10,19). bond("4α-methyl-cholesta-8,14-dienol",single,11,12). bond("4α-methyl-cholesta-8,14-dienol",single,12,13). bond("4α-methyl-cholesta-8,14-dienol",single,13,14). bond("4α-methyl-cholesta-8,14-dienol",double,14,15). bond("4α-methyl-cholesta-8,14-dienol",single,15,16). bond("4α-methyl-cholesta-8,14-dienol",single,16,17). bond("4α-methyl-cholesta-8,14-dienol",single,13,17). bond("4α-methyl-cholesta-8,14-dienol",singleR,13,18). bond("4α-methyl-cholesta-8,14-dienol",singleR,17,20). bond("4α-methyl-cholesta-8,14-dienol",singleS,20,21). bond("4α-methyl-cholesta-8,14-dienol",single,20,22). bond("4α-methyl-cholesta-8,14-dienol",single,22,23). bond("4α-methyl-cholesta-8,14-dienol",single,23,24). bond("4α-methyl-cholesta-8,14-dienol",single,24,25). bond("4α-methyl-cholesta-8,14-dienol",single,25,26). bond("4α-methyl-cholesta-8,14-dienol",single,25,27). atom("4α-methyl-5α-cholesta-8-en-3-ol",1..28,carb). atom("4α-methyl-5α-cholesta-8-en-3-ol",31,oxyg). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,1,2). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,1,10). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,2,3). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,3,4). bond("4α-methyl-5α-cholesta-8-en-3-ol",singleR,3,31). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,4,5). bond("4α-methyl-5α-cholesta-8-en-3-ol",singleS,4,28). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,5,6). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,5,10). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,6,7). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,7,8). bond("4α-methyl-5α-cholesta-8-en-3-ol",double,8,9). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,8,14). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,9,10). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,9,11). bond("4α-methyl-5α-cholesta-8-en-3-ol",singleR,10,19). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,11,12). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,12,13). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,13,14). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,14,15). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,15,16). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,16,17). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,13,17). bond("4α-methyl-5α-cholesta-8-en-3-ol",singleR,13,18). bond("4α-methyl-5α-cholesta-8-en-3-ol",singleR,17,20). bond("4α-methyl-5α-cholesta-8-en-3-ol",singleS,20,21). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,20,22). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,22,23). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,23,24). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,24,25). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,25,26). bond("4α-methyl-5α-cholesta-8-en-3-ol",single,25,27). atom("4α-methyl-5α-cholest-7-en-3β-ol",1..28,carb). atom("4α-methyl-5α-cholest-7-en-3β-ol",31,oxyg). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,1,2). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,1,10). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,2,3). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,3,4). bond("4α-methyl-5α-cholest-7-en-3β-ol",singleR,3,31). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,4,5). bond("4α-methyl-5α-cholest-7-en-3β-ol",singleS,4,28). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,5,6). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,5,10). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,6,7). bond("4α-methyl-5α-cholest-7-en-3β-ol",double,7,8). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,8,9). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,8,14). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,9,10). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,9,11). bond("4α-methyl-5α-cholest-7-en-3β-ol",singleR,10,19). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,11,12). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,12,13). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,13,14). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,14,15). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,15,16). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,16,17). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,13,17). bond("4α-methyl-5α-cholest-7-en-3β-ol",singleR,13,18). bond("4α-methyl-5α-cholest-7-en-3β-ol",singleR,17,20). bond("4α-methyl-5α-cholest-7-en-3β-ol",singleS,20,21). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,20,22). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,22,23). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,23,24). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,24,25). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,25,26). bond("4α-methyl-5α-cholest-7-en-3β-ol",single,25,27). atom("lathosterol",1..27,carb). atom("lathosterol",31,oxyg). bond("lathosterol",single,1,2). bond("lathosterol",single,1,10). bond("lathosterol",single,2,3). bond("lathosterol",single,3,4). bond("lathosterol",singleR,3,31). bond("lathosterol",single,4,5). bond("lathosterol",single,5,6). bond("lathosterol",single,5,10). bond("lathosterol",single,6,7). bond("lathosterol",double,7,8). bond("lathosterol",single,8,9). bond("lathosterol",single,8,14). bond("lathosterol",single,9,10). bond("lathosterol",single,9,11). bond("lathosterol",singleR,10,19). bond("lathosterol",single,11,12). bond("lathosterol",single,12,13). bond("lathosterol",single,13,14). bond("lathosterol",single,14,15). bond("lathosterol",single,15,16). bond("lathosterol",single,16,17). bond("lathosterol",single,13,17). bond("lathosterol",singleR,13,18). bond("lathosterol",singleR,17,20). bond("lathosterol",singleS,20,21). bond("lathosterol",single,20,22). bond("lathosterol",single,22,23). bond("lathosterol",single,23,24). bond("lathosterol",single,24,25). bond("lathosterol",single,25,26). bond("lathosterol",single,25,27). atom("7-dehydrocholesterol",1..27,carb). atom("7-dehydrocholesterol",31,oxyg). bond("7-dehydrocholesterol",single,1,2). bond("7-dehydrocholesterol",single,1,10). bond("7-dehydrocholesterol",single,2,3). bond("7-dehydrocholesterol",single,3,4). bond("7-dehydrocholesterol",singleR,3,31). bond("7-dehydrocholesterol",single,4,5). bond("7-dehydrocholesterol",double,5,6). bond("7-dehydrocholesterol",single,5,10). bond("7-dehydrocholesterol",single,6,7). bond("7-dehydrocholesterol",double,7,8). bond("7-dehydrocholesterol",single,8,9). bond("7-dehydrocholesterol",single,8,14). bond("7-dehydrocholesterol",single,9,10). bond("7-dehydrocholesterol",single,9,11). bond("7-dehydrocholesterol",singleR,10,19). bond("7-dehydrocholesterol",single,11,12). bond("7-dehydrocholesterol",single,12,13). bond("7-dehydrocholesterol",single,13,14). bond("7-dehydrocholesterol",single,14,15). bond("7-dehydrocholesterol",single,15,16). bond("7-dehydrocholesterol",single,16,17). bond("7-dehydrocholesterol",single,13,17). bond("7-dehydrocholesterol",singleR,13,18). bond("7-dehydrocholesterol",singleR,17,20). bond("7-dehydrocholesterol",singleS,20,21). bond("7-dehydrocholesterol",single,20,22). bond("7-dehydrocholesterol",single,22,23). bond("7-dehydrocholesterol",single,23,24). bond("7-dehydrocholesterol",single,24,25). bond("7-dehydrocholesterol",single,25,26). bond("7-dehydrocholesterol",single,25,27). atom("cholesterol",1..27,carb). atom("cholesterol",31,oxyg). bond("cholesterol",single,1,2). bond("cholesterol",single,1,10). bond("cholesterol",single,2,3). bond("cholesterol",single,3,4). bond("cholesterol",singleR,3,31). bond("cholesterol",single,4,5). bond("cholesterol",double,5,6). bond("cholesterol",single,5,10). bond("cholesterol",single,6,7). bond("cholesterol",single,7,8). bond("cholesterol",single,8,9). bond("cholesterol",single,8,14). bond("cholesterol",single,9,10). bond("cholesterol",single,9,11). bond("cholesterol",singleR,10,19). bond("cholesterol",single,11,12). bond("cholesterol",single,12,13). bond("cholesterol",single,13,14). bond("cholesterol",single,14,15). bond("cholesterol",single,15,16). bond("cholesterol",single,16,17). bond("cholesterol",single,13,17). bond("cholesterol",singleR,13,18). bond("cholesterol",singleR,17,20). bond("cholesterol",singleS,20,21). bond("cholesterol",single,20,22). bond("cholesterol",single,22,23). bond("cholesterol",single,23,24). bond("cholesterol",single,24,25). bond("cholesterol",single,25,26). bond("cholesterol",single,25,27). atom("22-dehydrocholesterol",1..27,carb). atom("22-dehydrocholesterol",31,oxyg). bond("22-dehydrocholesterol",single,1,2). bond("22-dehydrocholesterol",single,1,10). bond("22-dehydrocholesterol",single,2,3). bond("22-dehydrocholesterol",single,3,4). bond("22-dehydrocholesterol",singleR,3,31). bond("22-dehydrocholesterol",single,4,5). bond("22-dehydrocholesterol",double,5,6). bond("22-dehydrocholesterol",single,5,10). bond("22-dehydrocholesterol",single,6,7). bond("22-dehydrocholesterol",single,7,8). bond("22-dehydrocholesterol",single,8,9). bond("22-dehydrocholesterol",single,8,14). bond("22-dehydrocholesterol",single,9,10). bond("22-dehydrocholesterol",single,9,11). bond("22-dehydrocholesterol",singleR,10,19). bond("22-dehydrocholesterol",single,11,12). bond("22-dehydrocholesterol",single,12,13). bond("22-dehydrocholesterol",single,13,14). bond("22-dehydrocholesterol",single,14,15). bond("22-dehydrocholesterol",single,15,16). bond("22-dehydrocholesterol",single,16,17). bond("22-dehydrocholesterol",single,13,17). bond("22-dehydrocholesterol",singleR,13,18). bond("22-dehydrocholesterol",singleR,17,20). bond("22-dehydrocholesterol",singleS,20,21). bond("22-dehydrocholesterol",single,20,22). bond("22-dehydrocholesterol",double,22,23). bond("22-dehydrocholesterol",single,23,24). bond("22-dehydrocholesterol",single,24,25). bond("22-dehydrocholesterol",single,25,26). bond("22-dehydrocholesterol",single,25,27). % Sterols expected in Late SSR Intervention in Chondrus atom("31-norcycloartenol",1..28,carb). atom("31-norcycloartenol",30,carb). atom("31-norcycloartenol",31,oxyg). bond("31-norcycloartenol",single,1,2). bond("31-norcycloartenol",single,1,10). bond("31-norcycloartenol",single,2,3). bond("31-norcycloartenol",single,3,4). bond("31-norcycloartenol",singleR,3,31). bond("31-norcycloartenol",single,4,5). bond("31-norcycloartenol",singleS,4,28). bond("31-norcycloartenol",single,5,6). bond("31-norcycloartenol",single,5,10). bond("31-norcycloartenol",single,6,7). bond("31-norcycloartenol",single,7,8). bond("31-norcycloartenol",single,8,9). bond("31-norcycloartenol",single,8,14). bond("31-norcycloartenol",single,9,10). bond("31-norcycloartenol",single,9,11). bond("31-norcycloartenol",singleR,9,19). bond("31-norcycloartenol",singleR,10,19). bond("31-norcycloartenol",single,11,12). bond("31-norcycloartenol",single,12,13). bond("31-norcycloartenol",single,13,14). bond("31-norcycloartenol",single,14,15). bond("31-norcycloartenol",singleS,14,30). bond("31-norcycloartenol",single,15,16). bond("31-norcycloartenol",single,16,17). bond("31-norcycloartenol",single,13,17). bond("31-norcycloartenol",singleR,13,18). bond("31-norcycloartenol",singleR,17,20). bond("31-norcycloartenol",singleS,20,21). bond("31-norcycloartenol",single,20,22). bond("31-norcycloartenol",single,22,23). bond("31-norcycloartenol",single,23,24). bond("31-norcycloartenol",double,24,25). bond("31-norcycloartenol",single,25,26). bond("31-norcycloartenol",single,25,27). atom("4α,14α-dimethylcholest-8,24-dien-3β-ol",1..28,carb). atom("4α,14α-dimethylcholest-8,24-dien-3β-ol",30,carb). atom("4α,14α-dimethylcholest-8,24-dien-3β-ol",31,oxyg). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,1,2). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,1,10). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,2,3). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,3,4). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",singleR,3,31). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,4,5). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",singleS,4,28). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,5,6). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,5,10). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,6,7). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,7,8). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",double,8,9). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,8,14). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,9,10). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,9,11). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",singleR,10,19). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,11,12). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,12,13). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,13,14). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,14,15). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",singleS,14,30). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,15,16). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,16,17). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,13,17). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",singleR,13,18). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",singleR,17,20). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",singleS,20,21). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,20,22). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,22,23). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,23,24). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",double,24,25). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,25,26). bond("4α,14α-dimethylcholest-8,24-dien-3β-ol",single,25,27). atom("4α-methylcholest-8(9),14,24-trien-3β-ol",1..28,carb). atom("4α-methylcholest-8(9),14,24-trien-3β-ol",31,oxyg). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,1,2). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,1,10). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,2,3). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,3,4). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",singleR,3,31). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,4,5). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",singleS,4,28). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,5,6). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,5,10). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,6,7). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,7,8). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",double,8,9). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,8,14). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,9,10). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,9,11). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",singleR,10,19). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,11,12). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,12,13). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,13,14). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",double,14,15). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,15,16). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,16,17). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,13,17). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",singleR,13,18). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",singleR,17,20). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",singleS,20,21). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,20,22). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,22,23). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,23,24). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",double,24,25). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,25,26). bond("4α-methylcholest-8(9),14,24-trien-3β-ol",single,25,27). atom("4α-methylzymosterol",1..28,carb). atom("4α-methylzymosterol",31,oxyg). bond("4α-methylzymosterol",single,1,2). bond("4α-methylzymosterol",single,1,10). bond("4α-methylzymosterol",single,2,3). bond("4α-methylzymosterol",single,3,4). bond("4α-methylzymosterol",singleR,3,31). bond("4α-methylzymosterol",single,4,5). bond("4α-methylzymosterol",singleS,4,28). bond("4α-methylzymosterol",single,5,6). bond("4α-methylzymosterol",single,5,10). bond("4α-methylzymosterol",single,6,7). bond("4α-methylzymosterol",single,7,8). bond("4α-methylzymosterol",double,8,9). bond("4α-methylzymosterol",single,8,14). bond("4α-methylzymosterol",single,9,10). bond("4α-methylzymosterol",single,9,11). bond("4α-methylzymosterol",singleR,10,19). bond("4α-methylzymosterol",single,11,12). bond("4α-methylzymosterol",single,12,13). bond("4α-methylzymosterol",single,13,14). bond("4α-methylzymosterol",single,14,15). bond("4α-methylzymosterol",single,15,16). bond("4α-methylzymosterol",single,16,17). bond("4α-methylzymosterol",single,13,17). bond("4α-methylzymosterol",singleR,13,18). bond("4α-methylzymosterol",singleR,17,20). bond("4α-methylzymosterol",singleS,20,21). bond("4α-methylzymosterol",single,20,22). bond("4α-methylzymosterol",single,22,23). bond("4α-methylzymosterol",single,23,24). bond("4α-methylzymosterol",double,24,25). bond("4α-methylzymosterol",single,25,26). bond("4α-methylzymosterol",single,25,27). atom("4α-methyl-5α-cholesta-7,24-dienol",1..28,carb). atom("4α-methyl-5α-cholesta-7,24-dienol",31,oxyg). bond("4α-methyl-5α-cholesta-7,24-dienol",single,1,2). bond("4α-methyl-5α-cholesta-7,24-dienol",single,1,10). bond("4α-methyl-5α-cholesta-7,24-dienol",single,2,3). bond("4α-methyl-5α-cholesta-7,24-dienol",single,3,4). bond("4α-methyl-5α-cholesta-7,24-dienol",singleR,3,31). bond("4α-methyl-5α-cholesta-7,24-dienol",single,4,5). bond("4α-methyl-5α-cholesta-7,24-dienol",singleS,4,28). bond("4α-methyl-5α-cholesta-7,24-dienol",single,5,6). bond("4α-methyl-5α-cholesta-7,24-dienol",single,5,10). bond("4α-methyl-5α-cholesta-7,24-dienol",single,6,7). bond("4α-methyl-5α-cholesta-7,24-dienol",double,7,8). bond("4α-methyl-5α-cholesta-7,24-dienol",single,8,9). bond("4α-methyl-5α-cholesta-7,24-dienol",single,8,14). bond("4α-methyl-5α-cholesta-7,24-dienol",single,9,10). bond("4α-methyl-5α-cholesta-7,24-dienol",single,9,11). bond("4α-methyl-5α-cholesta-7,24-dienol",singleR,10,19). bond("4α-methyl-5α-cholesta-7,24-dienol",single,11,12). bond("4α-methyl-5α-cholesta-7,24-dienol",single,12,13). bond("4α-methyl-5α-cholesta-7,24-dienol",single,13,14). bond("4α-methyl-5α-cholesta-7,24-dienol",single,14,15). bond("4α-methyl-5α-cholesta-7,24-dienol",single,15,16). bond("4α-methyl-5α-cholesta-7,24-dienol",single,16,17). bond("4α-methyl-5α-cholesta-7,24-dienol",single,13,17). bond("4α-methyl-5α-cholesta-7,24-dienol",singleR,13,18). bond("4α-methyl-5α-cholesta-7,24-dienol",singleR,17,20). bond("4α-methyl-5α-cholesta-7,24-dienol",singleS,20,21). bond("4α-methyl-5α-cholesta-7,24-dienol",single,20,22). bond("4α-methyl-5α-cholesta-7,24-dienol",single,22,23). bond("4α-methyl-5α-cholesta-7,24-dienol",single,23,24). bond("4α-methyl-5α-cholesta-7,24-dienol",double,24,25). bond("4α-methyl-5α-cholesta-7,24-dienol",single,25,26). bond("4α-methyl-5α-cholesta-7,24-dienol",single,25,27). atom("5α-cholesta-7,24-dienol",1..27,carb). atom("5α-cholesta-7,24-dienol",31,oxyg). bond("5α-cholesta-7,24-dienol",single,1,2). bond("5α-cholesta-7,24-dienol",single,1,10). bond("5α-cholesta-7,24-dienol",single,2,3). bond("5α-cholesta-7,24-dienol",single,3,4). bond("5α-cholesta-7,24-dienol",singleR,3,31). bond("5α-cholesta-7,24-dienol",single,4,5). bond("5α-cholesta-7,24-dienol",single,5,6). bond("5α-cholesta-7,24-dienol",single,5,10). bond("5α-cholesta-7,24-dienol",single,6,7). bond("5α-cholesta-7,24-dienol",double,7,8). bond("5α-cholesta-7,24-dienol",single,8,9). bond("5α-cholesta-7,24-dienol",single,8,14). bond("5α-cholesta-7,24-dienol",single,9,10). bond("5α-cholesta-7,24-dienol",single,9,11). bond("5α-cholesta-7,24-dienol",singleR,10,19). bond("5α-cholesta-7,24-dienol",single,11,12). bond("5α-cholesta-7,24-dienol",single,12,13). bond("5α-cholesta-7,24-dienol",single,13,14). bond("5α-cholesta-7,24-dienol",single,14,15). bond("5α-cholesta-7,24-dienol",single,15,16). bond("5α-cholesta-7,24-dienol",single,16,17). bond("5α-cholesta-7,24-dienol",single,13,17). bond("5α-cholesta-7,24-dienol",singleR,13,18). bond("5α-cholesta-7,24-dienol",singleR,17,20). bond("5α-cholesta-7,24-dienol",singleS,20,21). bond("5α-cholesta-7,24-dienol",single,20,22). bond("5α-cholesta-7,24-dienol",single,22,23). bond("5α-cholesta-7,24-dienol",single,23,24). bond("5α-cholesta-7,24-dienol",double,24,25). bond("5α-cholesta-7,24-dienol",single,25,26). bond("5α-cholesta-7,24-dienol",single,25,27). atom("7-dehydrodesmosterol",1..27,carb). atom("7-dehydrodesmosterol",31,oxyg). bond("7-dehydrodesmosterol",single,1,2). bond("7-dehydrodesmosterol",single,1,10). bond("7-dehydrodesmosterol",single,2,3). bond("7-dehydrodesmosterol",single,3,4). bond("7-dehydrodesmosterol",singleR,3,31). bond("7-dehydrodesmosterol",single,4,5). bond("7-dehydrodesmosterol",double,5,6). bond("7-dehydrodesmosterol",single,5,10). bond("7-dehydrodesmosterol",single,6,7). bond("7-dehydrodesmosterol",double,7,8). bond("7-dehydrodesmosterol",single,8,9). bond("7-dehydrodesmosterol",single,8,14). bond("7-dehydrodesmosterol",single,9,10). bond("7-dehydrodesmosterol",single,9,11). bond("7-dehydrodesmosterol",singleR,10,19). bond("7-dehydrodesmosterol",single,11,12). bond("7-dehydrodesmosterol",single,12,13). bond("7-dehydrodesmosterol",single,13,14). bond("7-dehydrodesmosterol",single,14,15). bond("7-dehydrodesmosterol",single,15,16). bond("7-dehydrodesmosterol",single,16,17). bond("7-dehydrodesmosterol",single,13,17). bond("7-dehydrodesmosterol",singleR,13,18). bond("7-dehydrodesmosterol",singleR,17,20). bond("7-dehydrodesmosterol",singleS,20,21). bond("7-dehydrodesmosterol",single,20,22). bond("7-dehydrodesmosterol",single,22,23). bond("7-dehydrodesmosterol",single,23,24). bond("7-dehydrodesmosterol",double,24,25). bond("7-dehydrodesmosterol",single,25,26). bond("7-dehydrodesmosterol",single,25,27). atom("desmosterol",1..27,carb). atom("desmosterol",31,oxyg). bond("desmosterol",single,1,2). bond("desmosterol",single,1,10). bond("desmosterol",single,2,3). bond("desmosterol",single,3,4). bond("desmosterol",singleR,3,31). bond("desmosterol",single,4,5). bond("desmosterol",double,5,6). bond("desmosterol",single,5,10). bond("desmosterol",single,6,7). bond("desmosterol",single,7,8). bond("desmosterol",single,8,9). bond("desmosterol",single,8,14). bond("desmosterol",single,9,10). bond("desmosterol",single,9,11). bond("desmosterol",singleR,10,19). bond("desmosterol",single,11,12). bond("desmosterol",single,12,13). bond("desmosterol",single,13,14). bond("desmosterol",single,14,15). bond("desmosterol",single,15,16). bond("desmosterol",single,16,17). bond("desmosterol",single,13,17). bond("desmosterol",singleR,13,18). bond("desmosterol",singleR,17,20). bond("desmosterol",singleS,20,21). bond("desmosterol",single,20,22). bond("desmosterol",single,22,23). bond("desmosterol",single,23,24). bond("desmosterol",double,24,25). bond("desmosterol",single,25,26). bond("desmosterol",single,25,27). atom("24-epicampesterol",1..27,carb). atom("24-epicampesterol",241,carb). atom("24-epicampesterol",31,oxyg). bond("24-epicampesterol",single,1,2). bond("24-epicampesterol",single,1,10). bond("24-epicampesterol",single,2,3). bond("24-epicampesterol",single,3,4). bond("24-epicampesterol",singleR,3,31). bond("24-epicampesterol",single,4,5). bond("24-epicampesterol",double,5,6). bond("24-epicampesterol",single,5,10). bond("24-epicampesterol",single,6,7). bond("24-epicampesterol",single,7,8). bond("24-epicampesterol",single,8,9). bond("24-epicampesterol",single,8,14). bond("24-epicampesterol",single,9,10). bond("24-epicampesterol",single,9,11). bond("24-epicampesterol",singleR,10,19). bond("24-epicampesterol",single,11,12). bond("24-epicampesterol",single,12,13). bond("24-epicampesterol",single,13,14). bond("24-epicampesterol",single,14,15). bond("24-epicampesterol",single,15,16). bond("24-epicampesterol",single,16,17). bond("24-epicampesterol",single,13,17). bond("24-epicampesterol",singleR,13,18). bond("24-epicampesterol",singleR,17,20). bond("24-epicampesterol",singleS,20,21). bond("24-epicampesterol",single,20,22). bond("24-epicampesterol",single,22,23). bond("24-epicampesterol",single,23,24). bond("24-epicampesterol",single,24,25). bond("24-epicampesterol",single,25,26). bond("24-epicampesterol",single,25,27). bond("24-epicampesterol",singleR,24,241). atom("24-methylenecycloartanol",1..24,carb). atom("24-methylenecycloartanol",241,carb). atom("24-methylenecycloartanol",25..30,carb). atom("24-methylenecycloartanol",31,oxyg). bond("24-methylenecycloartanol",single,1,2). bond("24-methylenecycloartanol",single,1,10). bond("24-methylenecycloartanol",single,2,3). bond("24-methylenecycloartanol",single,3,4). bond("24-methylenecycloartanol",singleR,3,31). bond("24-methylenecycloartanol",single,4,5). bond("24-methylenecycloartanol",singleR,4,29). bond("24-methylenecycloartanol",singleS,4,28). bond("24-methylenecycloartanol",single,5,6). bond("24-methylenecycloartanol",single,5,10). bond("24-methylenecycloartanol",single,6,7). bond("24-methylenecycloartanol",single,7,8). bond("24-methylenecycloartanol",single,8,9). bond("24-methylenecycloartanol",single,8,14). bond("24-methylenecycloartanol",single,9,10). bond("24-methylenecycloartanol",single,9,11).bond("24-methylenecycloartanol",singleR,9,19). bond("24-methylenecycloartanol",singleR,10,19). bond("24-methylenecycloartanol",single,11,12). bond("24-methylenecycloartanol",single,12,13). bond("24-methylenecycloartanol",single,13,14). bond("24-methylenecycloartanol",single,14,15). bond("24-methylenecycloartanol",singleS,14,30). bond("24-methylenecycloartanol",single,15,16). bond("24-methylenecycloartanol",single,16,17). bond("24-methylenecycloartanol",single,13,17). bond("24-methylenecycloartanol",singleR,13,18). bond("24-methylenecycloartanol",singleR,17,20). bond("24-methylenecycloartanol",singleS,20,21). bond("24-methylenecycloartanol",single,20,22). bond("24-methylenecycloartanol",single,22,23). bond("24-methylenecycloartanol",single,23,24). bond("24-methylenecycloartanol",double,24,241). bond("24-methylenecycloartanol",single,24,25). bond("24-methylenecycloartanol",single,25,26). bond("24-methylenecycloartanol",single,25,27). atom("24-methyldesmosterol",1..24,carb). atom("24-methyldesmosterol",241,carb). atom("24-methyldesmosterol",25..27,carb). atom("24-methyldesmosterol",31,oxyg). bond("24-methyldesmosterol",single,1,2). bond("24-methyldesmosterol",single,1,10). bond("24-methyldesmosterol",single,2,3). bond("24-methyldesmosterol",single,3,4). bond("24-methyldesmosterol",singleR,3,31). bond("24-methyldesmosterol",single,4,5). bond("24-methyldesmosterol",double,5,6). bond("24-methyldesmosterol",single,5,10). bond("24-methyldesmosterol",single,6,7). bond("24-methyldesmosterol",single,7,8). bond("24-methyldesmosterol",single,8,9). bond("24-methyldesmosterol",single,8,14). bond("24-methyldesmosterol",single,9,10). bond("24-methyldesmosterol",single,9,11). bond("24-methyldesmosterol",singleR,10,19). bond("24-methyldesmosterol",single,11,12). bond("24-methyldesmosterol",single,12,13). bond("24-methyldesmosterol",single,13,14). bond("24-methyldesmosterol",single,14,15). bond("24-methyldesmosterol",single,15,16). bond("24-methyldesmosterol",single,16,17). bond("24-methyldesmosterol",single,13,17). bond("24-methyldesmosterol",singleR,13,18). bond("24-methyldesmosterol",singleR,17,20). bond("24-methyldesmosterol",singleS,20,21). bond("24-methyldesmosterol",single,20,22). bond("24-methyldesmosterol",single,22,23). bond("24-methyldesmosterol",single,23,24). bond("24-methyldesmosterol",single,24,241). bond("24-methyldesmosterol",double,24,25). bond("24-methyldesmosterol",single,25,26). bond("24-methyldesmosterol",single,25,27). atom("24-methylenelophenol",1..24,carb). atom("24-methylenelophenol",241,carb). atom("24-methylenelophenol",25..28,carb). atom("24-methylenelophenol",31,oxyg). bond("24-methylenelophenol",single,1,2). bond("24-methylenelophenol",single,1,10). bond("24-methylenelophenol",single,2,3). bond("24-methylenelophenol",single,3,4). bond("24-methylenelophenol",singleR,3,31). bond("24-methylenelophenol",single,4,5). bond("24-methylenelophenol",singleS,4,28). bond("24-methylenelophenol",single,5,6). bond("24-methylenelophenol",single,5,10). bond("24-methylenelophenol",single,6,7). bond("24-methylenelophenol",double,7,8). bond("24-methylenelophenol",single,8,9). bond("24-methylenelophenol",single,8,14). bond("24-methylenelophenol",single,9,10). bond("24-methylenelophenol",single,9,11). bond("24-methylenelophenol",singleR,10,19). bond("24-methylenelophenol",single,11,12). bond("24-methylenelophenol",single,12,13). bond("24-methylenelophenol",single,13,14). bond("24-methylenelophenol",single,14,15). bond("24-methylenelophenol",single,15,16). bond("24-methylenelophenol",single,16,17). bond("24-methylenelophenol",single,13,17). bond("24-methylenelophenol",singleR,13,18). bond("24-methylenelophenol",singleR,17,20). bond("24-methylenelophenol",singleS,20,21). bond("24-methylenelophenol",single,20,22). bond("24-methylenelophenol",single,22,23). bond("24-methylenelophenol",single,23,24). bond("24-methylenelophenol",double,24,241). bond("24-methylenelophenol",single,24,25). bond("24-methylenelophenol",single,25,26). bond("24-methylenelophenol",single,25,27). atom("24-ethylidenelophenol",1..24,carb). atom("24-ethylidenelophenol",241,carb). atom("24-ethylidenelophenol",242,carb). atom("24-ethylidenelophenol",25..28,carb). atom("24-ethylidenelophenol",31,oxyg). bond("24-ethylidenelophenol",single,1,2). bond("24-ethylidenelophenol",single,1,10). bond("24-ethylidenelophenol",single,2,3). bond("24-ethylidenelophenol",single,3,4). bond("24-ethylidenelophenol",singleR,3,31). bond("24-ethylidenelophenol",single,4,5). bond("24-ethylidenelophenol",singleS,4,28). bond("24-ethylidenelophenol",single,5,6). bond("24-ethylidenelophenol",single,5,10). bond("24-ethylidenelophenol",single,6,7). bond("24-ethylidenelophenol",double,7,8). bond("24-ethylidenelophenol",single,8,9). bond("24-ethylidenelophenol",single,8,14). bond("24-ethylidenelophenol",single,9,10). bond("24-ethylidenelophenol",single,9,11). bond("24-ethylidenelophenol",singleR,10,19). bond("24-ethylidenelophenol",single,11,12). bond("24-ethylidenelophenol",single,12,13). bond("24-ethylidenelophenol",single,13,14). bond("24-ethylidenelophenol",single,14,15). bond("24-ethylidenelophenol",single,15,16). bond("24-ethylidenelophenol",single,16,17). bond("24-ethylidenelophenol",single,13,17). bond("24-ethylidenelophenol",singleR,13,18). bond("24-ethylidenelophenol",singleR,17,20). bond("24-ethylidenelophenol",singleS,20,21). bond("24-ethylidenelophenol",single,20,22). bond("24-ethylidenelophenol",single,22,23). bond("24-ethylidenelophenol",single,23,24). bond("24-ethylidenelophenol",double,24,241). bond("24-ethylidenelophenol",single,241,242). bond("24-ethylidenelophenol",single,24,25). bond("24-ethylidenelophenol",single,25,26). bond("24-ethylidenelophenol",single,25,27). %* Shared domain Definition of sterane Based on the wikipedia structure: https://fr.wikipedia.org/wiki/St%C3%A9rane#/media/File:Steran_num_ABCD.svg *% atomDomain(sterane,1,carb). atomDomain(sterane,2,carb). atomDomain(sterane,3,carb). atomDomain(sterane,4,carb). atomDomain(sterane,5,carb). atomDomain(sterane,6,carb). atomDomain(sterane,7,carb). atomDomain(sterane,8,carb). atomDomain(sterane,9,carb). atomDomain(sterane,10,carb). atomDomain(sterane,11,carb). atomDomain(sterane,12,carb). atomDomain(sterane,13,carb). atomDomain(sterane,14,carb). atomDomain(sterane,15,carb). atomDomain(sterane,16,carb). atomDomain(sterane,17,carb). bondDomain(sterane,variable,1,2). bondDomain(sterane,variable,1,10). bondDomain(sterane,variable,2,3). bondDomain(sterane,variable,3,4). bondDomain(sterane,variable,4,5). bondDomain(sterane,variable,5,6). bondDomain(sterane,variable,5,10). bondDomain(sterane,variable,6,7). bondDomain(sterane,variable,7,8). bondDomain(sterane,variable,8,9). bondDomain(sterane,variable,8,14). bondDomain(sterane,variable,9,10). bondDomain(sterane,variable,9,11). bondDomain(sterane,variable,11,12). bondDomain(sterane,variable,12,13). bondDomain(sterane,variable,13,14). bondDomain(sterane,variable,13,17). bondDomain(sterane,variable,14,15). bondDomain(sterane,variable,15,16). bondDomain(sterane,variable,16,17). %* Known reactions %%%%%%%%%%%%%%%%%%% reaction(Reaction type (name), Compound 1 [, Active site atom number], [Compound 2 , Active site atom number], Resulting compound) *% % Known sterol reactions (inferred from other organisms) % Cholesterol biosynthesis (plants) PWY18C3-1 reaction(rxn_4282,"cycloartenol","cycloartanol"). % simplification of multistep C24-C29 demethylation as in Sonawane et al. 2016: https://www.nature.com/articles/nplants2016205 % corresponding to the three Metacyc reactions RXN-20433, RXN20434 and RXN20435 reaction(c24_c29_demethylation,"cycloartanol","31-norcycloartanol"). reaction(rxn_20436,"31-norcycloartanol","4α,14α-dimethyl-cholesta-8-enol"). reaction(rxn_20438,"4α,14α-dimethyl-cholesta-8-enol","4α-methyl-cholesta-8,14-dienol"). reaction(rxn_20439,"4α-methyl-cholesta-8,14-dienol","4α-methyl-5α-cholesta-8-en-3-ol"). reaction(rxn_4286,"4α-methyl-5α-cholesta-8-en-3-ol","4α-methyl-5α-cholest-7-en-3β-ol"). % simplification of multistep C24-C29 demethylation as in Sonawane et al. 2016: https://www.nature.com/articles/nplants2016205 % corresponding to the three Metacyc reactions RXN-20440, RXN20441 and RXN20442 % Cholesta-7-en-3β-ol = lathosterol reaction(c24_c28_demethylation,"4α-methyl-5α-cholest-7-en-3β-ol","lathosterol"). reaction(rxn_1_14_21_6,"lathosterol","7-dehydrocholesterol"). reaction(rxn66_323,"7-dehydrocholesterol","cholesterol"). % PWY66-4 reaction(rxn66_28,"desmosterol","cholesterol"). % PWY-2541 reaction(rxn_4021,"cycloartenol","24-methylenecycloartanol"). reaction(rxn_2_1_1_143,"24-methylenelophenol","24-ethylidenelophenol"). reaction(rxn_20131,"24-methylenecholesterol","campesterol"). reaction(c22_desaturation,"campesterol","brassicasterol"). reaction(c22_desaturation,"sitosterol","stigmasterol"). % Molecules absent in the organism. absentmolecules("ergosterol"). absentmolecules("fucosterol"). absentmolecules("zymosterol"). absentmolecules("24-ethylidenelophenol"). absentmolecules("24-methylenelophenol"). absentmolecules("24-methylenecycloartanol"). absentmolecules("24-epicampesterol"). % Source molecule for inference. source("cycloartenol"). % Initiation of incremental grounding. init(pathway("cycloartenol","cholesterol")). goal(pathway("cycloartenol","22-dehydrocholesterol")). goal(pathway("cycloartenol","brassicasterol")). goal(pathway("cycloartenol","sitosterol")).