frame id common name Chemical formula Smiles Kegg id Cas id # # Patch file for EcoCyc-compounds-2006-02-16. # # multiple cas in. One is for flavin FARNESYL-PP trans, trans-farnesyl diphosphate C15H28O7P2 CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O 146-14-5 13058-04-3 FARNESYL-PP trans, trans-farnesyl diphosphate C15H28O7P2 CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O 13058-04-3 #multiple cas. Both wrong. L-LACTATE lactate C3H6O3 CC(O)C(O)=O 598-82-3 50-21-5 L-LACTATE lactate C3H6O3 CC(O)C(O)=O 79-33-4 #multiple cas. 358-72-5 wrong. CPD-4211 dimethylallyl-pyrophosphate C5H12O7P2 C(C=C(C)C)OP(O)(=O)OP(O)(=O)O 358-72-5 358-71-4 CPD-4211 dimethylallyl-pyrophosphate C5H12O7P2 C(C=C(C)C)OP(O)(=O)OP(O)(=O)O 358-71-4 #duplicate cas. ACETOIN acetoin C4H8O2 CC(=O)C(O)C C00466 513-86-0 513-86-0 ACETOIN acetoin C4H8O2 CC(=O)C(O)C C00466 513-86-0 #multiple cas. 992-67-6 wrong CROTONYL-COA crotonyl-CoA C25H40N7O17P3S C1(OC(C(C(O)1)OP(O)(=O)O)COP(O)(=O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C=CC)(n2(c3(c(nc2)c(N)ncn3))) 102680-35-3 992-67-6 CROTONYL-COA crotonyl-CoA C25H40N7O17P3S C1(OC(C(C(O)1)OP(O)(=O)O)COP(O)(=O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C=CC)(n2(c3(c(nc2)c(N)ncn3))) 102680-35-3 #multiple cas.10485-94-6 loses RHAMNOSE L-rhamnose C6H12O5 CC1(C(O)C(O)C(O)C(O1)O) 3615-41-6 10485-94-6 RHAMNOSE L-rhamnose C6H12O5 CC1(C(O)C(O)C(O)C(O1)O) 3615-41-6 #multiple cas. 16462-44-5 loses CELLOBIOSE cellobiose C12H22O11 C1(OC(CO)C(C(O)C(O)1)OC2(OC(CO)C(O)C(O)C(O)2))(O) 528-50-7 16462-44-5 CELLOBIOSE cellobiose C12H22O11 C1(OC(CO)C(C(O)C(O)1)OC2(OC(CO)C(O)C(O)C(O)2))(O) 528-50-7 #multiple cas. Both look wrong GDP-MANNOSE GDP-mannose C16H25N5O16P2 C(O)C1(OC(C(O)C(O)C(O)1)OP(O)(=O)OP(O)(=O)OCC2(OC(C(O)C(O)2)n3(c4(c(nc3)c(=O)[nH]c(N)n4)))) 18441-12-8 3123-67-9 GDP-MANNOSE GDP-mannose C16H25N5O16P2 C(O)C1(OC(C(O)C(O)C(O)1)OP(O)(=O)OP(O)(=O)OCC2(OC(C(O)C(O)2)n3(c4(c(nc3)c(=O)[nH]c(N)n4)))) #multiple cas. 6912-86-3 loses TRP L-tryptophan C11H12N2O2 c1(c(CC(N)C(=O)O)c2(c([nH]1)cccc2)) C00078 6912-86-3 73-22-3 TRP L-tryptophan C11H12N2O2 c1(c(CC(N)C(=O)O)c2(c([nH]1)cccc2)) C00078 73-22-3 #multiple cas. 3617-44-5 loses PHE L-phenylalanine C9H11NO2 C(O)(=O)C(N)Cc1(ccccc1) C00079 63-91-2 3617-44-5 PHE L-phenylalanine C9H11NO2 C(O)(=O)C(N)Cc1(ccccc1) C00079 63-91-2 #multiple cas. 7005-18-7 loses MET L-methionine C5H11NO2S C(SC)CC(N)C(O)=O C00073 63-68-3 7005-18-7 MET L-methionine C5H11NO2S C(SC)CC(N)C(O)=O C00073 63-68-3 #multiple cas. 7005-03-0 loses LEU L-leucine C6H13NO2 CC(C)CC(N)C(=O)O C00123 7005-03-0 61-90-5 LEU L-leucine C6H13NO2 CC(C)CC(N)C(=O)O C00123 61-90-5 #multiple cas. 6898-94-8 loses L-ALPHA-ALANINE L-alanine C3H7NO2 C(O)(=O)C(N)C C00041 6898-94-8 56-41-7 L-ALPHA-ALANINE L-alanine C3H7NO2 C(O)(=O)C(N)C C00041 56-41-7 #multiple cas. 7006-35-1 loses HIS L-histidine C6H9N3O2 C(O)(=O)[CH](N)Cc1(nc[nH]c1) 71-00-1 7006-35-1 HIS L-histidine C6H9N3O2 C(O)(=O)[CH](N)Cc1(nc[nH]c1) 71-00-1 #multiple cas. 4371-52-2 loses CYS L-cysteine C3H7NO2S C(S)C(N)C(O)=O 4371-52-2 52-90-4 CYS L-cysteine C3H7NO2S C(S)C(N)C(O)=O 52-90-4 #multiple cas. 7006-34-0 loses ASN L-asparagine C4H8N2O3 C(N)(=O)CC(N)C(O)=O C00152 70-47-3 7006-34-0 ASN L-asparagine C4H8N2O3 C(N)(=O)CC(N)C(O)=O C00152 70-47-3 #multiple cas. 7004-12-8 loses ARG L-arginine C6H14N4O2 C(NC(N)=N)CC[CH](N)C(O)=O 74-79-3 7004-12-8 ARG L-arginine C6H14N4O2 C(NC(N)=N)CC[CH](N)C(O)=O 74-79-3 #multiple cas. 7006-33-9 loses L-ORNITHINE L-ornithine C5H12N2O2 C(N)CCC(N)C(O)=O 70-26-8 7006-33-9 L-ORNITHINE L-ornithine C5H12N2O2 C(N)CCC(N)C(O)=O 70-26-8 # cas is for delta(2) delta(3)-isopentenyl-pp Δ3-isopentenyl-PP C5H12O7P2 CC(=C)CCOP(O)(=O)OP(O)(=O)O 358-71-4 delta(3)-isopentenyl-pp Δ3-isopentenyl-PP C5H12O7P2 CC(=C)CCOP(O)(=O)OP(O)(=O)O # http://ecocyc.org/compound/DEOXYADENOSINE cas 16373-93-6 wrong should be 958-09-8 DEOXYADENOSINE deoxyadenosine C10H13N5O3 [CH]1([CH2][CH](O)[CH](O1)CO)n2(c3(c(nc2)c(N)ncn3)) C00559 16373-93-6 DEOXYADENOSINE deoxyadenosine C10H13N5O3 [CH]1([CH2][CH](O)[CH](O1)CO)n2(c3(c(nc2)c(N)ncn3)) C00559 958-09-8 # http://ecocyc.org/compound/ILE cas 7004-09-3 wrong should be 73-32-5 ILE L-isoleucine C6H13NO2 CC(CC)C(N)C(O)=O C00407 7004-09-3 ILE L-isoleucine C6H13NO2 CC(CC)C(N)C(O)=O C00407 73-32-5 # http://ecocyc.org/compound/HOMO-SER cas 498-19-1 wrong should be 672-15-1 HOMO-SER homoserine C4H9NO3 C(O)(=O)[CH](N)CCO C00263 498-19-1 HOMO-SER homoserine C4H9NO3 C(O)(=O)[CH](N)CCO C00263 672-15-1 # http://ecocyc.org/compound/TRP cas 6912-86-373-22-3 wrong should be 73-22-3 TRP L-tryptophan C11H12N2O2 c1(c(CC(N)C(=O)O)c2(c([nH]1)cccc2)) C00078 6912-86-3 73-22-3 TRP L-tryptophan C11H12N2O2 c1(c(CC(N)C(=O)O)c2(c([nH]1)cccc2)) C00078 73-22-3 # http://ecocyc.org/compound/CHOLINE cas 62-49-7 wrong should be 123-41-1 CHOLINE choline C5H14NO C(O)C[N+1](C)(C)C 62-49-7 CHOLINE choline C5H14NO C(O)C[N+1](C)(C)C 123-41-1 # glutamide = D-Glutamine GLUTAMIDE glutamide C5H10N2O3 C(O)(=O)C(N)CCC(=O)N 56-85-9 GLUTAMIDE glutamide C5H10N2O3 C(O)(=O)C(N)CCC(=O)N 5959-95-5 # competition for CAS 104809-02-1 between L- (sames as (R)-) and D- (same as (S)) isomers. Chemfinder says the winner is D- METHYL-MALONYL-COA L-methylmalonyl-CoA C25H40N7O19P3S [CH]3(n1(c2(c(nc1)c(N)ncn2)))(O[CH]([CH]([CH](O)3)OP(O)(=O)O)COP(O)(=O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C(C)C(O)=O) 104809-02-1 METHYL-MALONYL-COA L-methylmalonyl-CoA C25H40N7O19P3S [CH]3(n1(c2(c(nc1)c(N)ncn2)))(O[CH]([CH]([CH](O)3)OP(O)(=O)O)COP(O)(=O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C(C)C(O)=O) # this one is pretty muddled. Looks like deoxyadenosine want's its cas and I can't figure out what's what so remove cas for now DAMP dAMP C10H14N5O6P C(OP(O)(=O)O)C1(OC(CC(O)1)n2(c3(c(nc2)c(N)ncn3))) 958-09-8 DAMP dAMP C10H14N5O6P C(OP(O)(=O)O)C1(OC(CC(O)1)n2(c3(c(nc2)c(N)ncn3))) # This one is an error in CAS probably. Will give the Alpha the CAS and KEGG for now # ALPHA-GLC-6-P α-D-glucose-6-phosphate C6H13O9P C(OP(O)(O)=O)C1(C(O)C(O)C(O)C(O1)O) C00092 56-73-5 GLC-6-P β-D-glucose-6-phosphate C6H13O9P C1(OC(COP(O)(=O)O)C(O)C(O)C(O)1)(O) C00092 56-73-5 GLC-6-P β-D-glucose-6-phosphate C6H13O9P C1(OC(COP(O)(=O)O)C(O)C(O)C(O)1)(O) # Shall I assume that sorbitol is L-SORBITOL? But SORBITOL is listed as syn of D-Sorbitol. L- cas is 6706-59-8. No I'm going to consider it a duplicate. # but then we need a sameas somewhere. SORBITOL sorbitol C6H14O6 C(O)[CH](O)[CH](O)[CH](O)[CH](O)CO 50-70-4 :delete # # # As a result of merging: # # # ijr904 and ecocyc disagree on cas. ijr904 wins CHORISMATE chorismate C10H10O6 C=C(C(O)=O)OC1(C(O)C=CC(=C1)C(O)=O) C00251 617-12-9 CHORISMATE chorismate C10H10O6 C=C(C(O)=O)OC1(C(O)C=CC(=C1)C(O)=O) C00251 55508-12-8 # ijr904 and ecocyc disagree on kegg. ijr904 wins D-GALACTARATE D-galactarate C6H10O8 C(=O)(O)C(O)C(O)C(O)C(O)C(O)=O C01807 526-99-8 D-GALACTARATE D-galactarate C6H10O8 C(=O)(O)C(O)C(O)C(O)C(O)C(O)=O C00879 526-99-8 # correct kegg id L-CYSTATHIONINE cystathionine C7H14N2O4S C(CC(N)C(O)=O)SCC(N)C(=O)O C00542 56-88-2 L-CYSTATHIONINE cystathionine C7H14N2O4S C(CC(N)C(O)=O)SCC(N)C(=O)O C02291 56-88-2 # correct kegg id N-ACETYL-D-GLUCOSAMINE N-acetyl-D-glucosamine C8H15NO6 CC(=O)NC1(C(O)C(O)C(CO)OC1O) C03000 7512-17-6 N-ACETYL-D-GLUCOSAMINE N-acetyl-D-glucosamine C8H15NO6 CC(=O)NC1(C(O)C(O)C(CO)OC1O) C00140 7512-17-6 # wrong cas. ijr904 wins MYO-INOSITOL myo-inositol C6H12O6 C1(C(O)C(O)C(O)C(O)C(O)1)(O) C00137 6917-35-7 MYO-INOSITOL myo-inositol C6H12O6 C1(C(O)C(O)C(O)C(O)C(O)1)(O) C00137 87-89-8 # I can see how this one was wrong. Looks like two cas with same name. But at least according to pubchem, the one meant is the replacement. L-FUCOSE L-fucose C6H12O5 C1(C(O)C(O)C(O)C(C)O1)(O) C01019 6696-41-9 L-FUCOSE L-fucose C6H12O5 C1(C(O)C(O)C(O)C(C)O1)(O) C01019 2438-80-4 # ijr904 wins GLN L-glutamine C5H10N2O3 C(N)(=O)CCC(N)C(O)=O C00064 6899-04-3 GLN L-glutamine C5H10N2O3 C(N)(=O)CCC(N)C(O)=O C00064 56-85-9 # nother one N-ACETYL-D-MANNOSAMINE N-acetylmannosamine C8H15NO6 C(=O)(C)N[CH]1([CH](O)O[CH](CO)[CH](O)[CH](O)1) C00645 4773-29-9 N-ACETYL-D-MANNOSAMINE N-acetylmannosamine C8H15NO6 C(=O)(C)N[CH]1([CH](O)O[CH](CO)[CH](O)[CH](O)1) C00645 3615-17-6 ## ## ## As a result of adding same-by-names ## # 576-42-1 = potassium hydrogen glucarate. looks like ijr 87-73-0 is right D-GLUCARATE D-glucarate C6H10O8 C(=O)(O)C(O)C(O)C(O)C(O)C(O)=O 576-42-1 D-GLUCARATE D-glucarate C6H10O8 C(=O)(O)C(O)C(O)C(O)C(O)C(O)=O 87-73-0 # cas wrong. ijr looks good ACETYL-P acetylphosphate C2H5O5P CC(=O)OP(=O)(O)O 590-54-5 ACETYL-P acetylphosphate C2H5O5P CC(=O)OP(=O)(O)O 19926-71-7 # ijr cas looks right: 138-08-9 PHOSPHO-ENOL-PYRUVATE phosphoenolpyruvate C3H5O6P C=C(C(=O)O)OP(O)(=O)O 73-89-2 PHOSPHO-ENOL-PYRUVATE phosphoenolpyruvate C3H5O6P C=C(C(=O)O)OP(O)(=O)O 138-08-9 # ijr cas looks right: 2595-97-3 ALLOSE D-allose C6H12O6 [CH]1([CH](O)[CH](O)[CH](O)[CH](O1)CO)(O) 6038-51-3 ALLOSE D-allose C6H12O6 [CH]1([CH](O)[CH](O)[CH](O)[CH](O1)CO)(O) 2595-97-3