No. of known intermediates: | No. of known reactions:
| (-)-Ureidoglycolate | NC(=O)N[C@@H](O)C(=O)O |
| (2,3-Dihydroxybenzoyl)adenylate | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O |
| (2R,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran | C[C@@]1(O)OC[C@H](O)C1(O)O |
| (2R,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one | C[C@@]1(O)OC[C@H](O)C1=O |
| (3S)-3-Hydroxyadipyl-CoA | *C(=O)C[C@@H](O)CCC(=O)O |
| (4S)-4-hydroxy-5-phosphonooxypentane-2,3-dione | CC(=O)C(=O)[C@@H](O)COP(=O)(O)O |
| (R)-2,3-Dihydroxy-3-methylbutanoate | CC(C)(O)[C@@H](O)C(=O)O |
| (R)-2,3-Dihydroxy-3-methylpentanoate | CC[C@@](C)(O)[C@@H](O)C(=O)O |
| (R)-Glycerate | O=C(O)[C@H](O)CO |
| (R)-Pantoate | CC(C)(CO)[C@@H](O)C(=O)O |
| (R)-Pantothenate | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O |
| (R)-Propane-1,2-diol | C[C@@H](O)CO |
| (R)-S-Lactoylglutathione | C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O |
| (S)-2-Aceto-2-hydroxybutanoate | CC[C@](O)(C(C)=O)C(=O)O |
| (S)-2-Acetolactate | CC(=O)[C@](C)(O)C(=O)O |
| (S)-2-Hydroxyglutarate | O=C(O)CC[C@H](O)C(=O)O |
| (S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate | Nc1c(C(=O)N[C@@H](CC(=O)O)C(=O)O)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O |
| (S)-3-Hydroxybutanoyl-CoA | *C(=O)C[C@H](C)O |
| (S)-3-Hydroxydecanoyl-CoA | *C(=O)C[C@@H](O)CCCCCCC |
| (S)-3-Hydroxydodecanoyl-CoA | *C(=O)C[C@@H](O)CCCCCCCCC |
| (S)-3-Hydroxyhexadecanoyl-CoA | *C(=O)C[C@@H](O)CCCCCCCCCCCCC |
| (S)-3-Hydroxyhexanoyl-CoA | *C(=O)C[C@@H](O)CCC |
| (S)-3-Hydroxyoctadecanoyl-CoA | *C(=O)C[C@@H](O)CCCCCCCCCCCCCCC |
| (S)-3-Hydroxyoctanoyl-CoA | *C(=O)C[C@@H](O)CCCCC |
| (S)-3-Hydroxytetradecanoyl-CoA | *C(=O)C[C@@H](O)CCCCCCCCCCC |
| (S)-3-Methyl-2-oxopentanoate | CC[C@H](C)C(=O)C(=O)O |
| (S)-Dihydroorotate | O=C1C[C@@H](C(=O)O)NC(=O)N1 |
| (S)-Methylmalonyl-CoA | *C(=O)[C@@H](C)C(=O)O |
| (S)-Propane-1,2-diol | C[C@H](O)CO |
| 1,2-ditetradecanoyl-sn-glycerol 3-phosphate | CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC |
| 1,4-Dihydroxy-2-naphthoate | O=C(O)c1cc(O)c2ccccc2c1O |
| 1,5-Diaminopentane | NCCCCCN |
| 1-(2-Carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate | O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O |
| 1-Pyrroline-5-carboxylate | O=C(O)C1CCC=N1 |
| 1-deoxy-D-xylulose 5-phosphate | CC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O |
| 1-dodecanoyl-sn-glycerol 3-phosphate | CCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O |
| 1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate | C/C(=C\COP(=O)(O)OP(=O)(O)O)CO |
| 1-octadecanoyl-sn-glycerol 3-phosphate | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O |
| 1-tetradecanoyl-sn-glycerol 3-phosphate | CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O |
| 2(alpha-D-Mannosyl-6-phosphate)-D-glycerate | O=C(O)[C@@H](CO)O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O |
| 2,3,4,5-Tetrahydrodipicolinate | O=C(O)C1=NC(C(=O)O)CCC1 |
| 2,3-Dihydrodipicolinate | O=C(O)C1=N[C@H](C(=O)O)CC=C1 |
| 2,3-Dihydroxybenzoate | O=C(O)c1cccc(O)c1O |
| 2,3-Dihydroxypropane-1-sulfonate | O=S(=O)(O)CC(O)CO |
| 2,3-dehydroadipyl-CoA | *C(=O)/C=C\CCC(=O)O |
| 2,3-diaminopropionate | NCC(N)C(=O)O |
| 2,3-dihydroxybenzoylserine | O=C(N[C@@H](CO)C(=O)O)c1cccc(O)c1O |
| 2-Acyl-sn-glycero-3-phosphoethanolamine (n-C12:0) | CCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN |
| 2-Acyl-sn-glycero-3-phosphoethanolamine (n-C14:0) | CCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN |
| 2-Acyl-sn-glycero-3-phosphoethanolamine (n-C16:0) | CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN |
| 2-Acyl-sn-glycero-3-phosphoethanolamine (n-C18:0) | CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN |
| 2-Acyl-sn-glycero-3-phosphoglycerol (n-C14:0) | CCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC[C@@H](O)CO |
| 2-Acyl-sn-glycero-3-phosphoglycerol (n-C16:0) | CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC[C@@H](O)CO |
| 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate | Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CN2 |
| 2-Aminomalonate semialdehyde | N[C@@H](C=O)C(=O)O |
| 2-C-methyl-D-erythritol 2,4-cyclodiphosphate | C[C@@]1(CO)OP(=O)(O)OP(=O)(O)OC[C@H]1O |
| 2-C-methyl-D-erythritol 4-phosphate | C[C@](O)(CO)[C@H](O)COP(=O)(O)O |
| 2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate | O=C(O)C(=O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O |
| 2-Dehydro-3-deoxy-D-galactonate | O=C(O)C(=O)C[C@@H](O)[C@H](O)CO |
| 2-Dehydro-3-deoxy-D-galactonate 6-phosphate | O=C(O)C(=O)C[C@@H](O)[C@H](O)COP(=O)(O)O |
| 2-Dehydro-3-deoxy-D-gluconate | O=C(O)C(=O)C[C@H](O)[C@H](O)CO |
| 2-Dehydro-3-deoxy-D-gluconate 6-phosphate | O=C(O)C(=O)C[C@H](O)[C@H](O)COP(=O)(O)O |
| 2-Dehydropantoate | CC(C)(CO)C(=O)C(=O)O |
| 2-Demethylmenaquinol 8 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c2ccccc2c1O |
| 2-Demethylmenaquinone 8 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)c2ccccc2C1=O |
| 2-Deoxy-D-ribose 1-phosphate | O=P(O)(O)OC1C[C@H](O)[C@@H](CO)O1 |
| 2-Hydroxy-3-oxopropanoate | O=CC(O)C(=O)O |
| 2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate | O=C(O)CCC(=O)/C=C\C=C(\O)C(=O)O |
| 2-Isopropylmaleate | CC(C)/C(=C/C(=O)O)C(=O)O |
| 2-Methylcitrate | CC(C(=O)O)C(O)(CC(=O)O)C(=O)O |
| 2-Oxo-3-hydroxy-4-phosphobutanoate | O=C(O)C(=O)[C@H](O)COP(=O)(O)O |
| 2-Oxobutanoate | CCC(=O)C(=O)O |
| 2-Oxoglutarate | O=C(O)CCC(=O)C(=O)O |
| 2-Oxopent-4-enoate | C=CCC(=O)C(=O)O |
| 2-Succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate | O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)O |
| 2-dehydro-3-deoxy-D-arabinonate | O=C(O)C(=O)C[C@H](O)CO |
| 2-hexadecanoyl-sn-glycerol 3-phosphate | CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)O |
| 2-hydroxy-6-ketononatrienedioate | O=C(O)/C=C/C(=O)/C=C/C=C(\O)C(=O)O |
| 2-octadecanoyl-sn-glycerol 3-phosphate | CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)O |
| 2-oxepin-2(3H)-ylideneacetyl-CoA | *C(=O)/C=C1/CC=CC=CO1 |
| 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol | C[C@@](CO)(OP(=O)(O)O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O |
| 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate | C=C(O[C@H]1C=C[C@H](C(=O)CCC(=O)O)[C@@H](C(=O)O)[C@@H]1O)C(=O)O |
| 3'-Phosphoadenylyl sulfate | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O |
| 3,4-dihydroxy-2-butanone 4-phosphate | CC(=O)C(O)COP(=O)(O)O |
| 3-(2,3-Dihydroxyphenyl)propanoate | O=C(O)CCc1cccc(O)c1O |
| 3-(4-Hydroxyphenyl)pyruvate | O=C(O)C(=O)Cc1ccc(O)cc1 |
| 3-(Imidazol-4-yl)-2-oxopropyl phosphate | O=C(COP(=O)(O)O)Cc1cnc[nH]1 |
| 3-Aminoacrylate | N/C=C\C(=O)O |
| 3-Carboxy-2-hydroxy-4-methylpentanoate | CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O |
| 3-Carboxy-3-hydroxy-4-methylpentanoate | CC(C)C(O)(CC(=O)O)C(=O)O |
| 3-Carboxy-4-methyl-2-oxopentanoate | CC(C)[C@H](C(=O)O)C(=O)C(=O)O |
| 3-Dehydroquinate | O=C1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O |
| 3-Dehydroshikimate | O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)C1 |
| 3-Deoxy-D-manno-2-octulosonate | O=C(O)C(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |
| 3-Deoxy-D-manno-octulosonate 8-phosphate | O=C(O)C(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O |
| 3-Hydroxypropanoate | O=C(O)CCO |
| 3-Methyl-2-oxobutanoate | CC(C)C(=O)C(=O)O |
| 3-Oxoadipyl-CoA | *C(=O)CC(=O)CCC(=O)O |
| 3-Oxodecanoyl-CoA | *C(=O)CC(=O)CCCCCCC |
| 3-Oxododecanoyl-CoA | *C(=O)CC(=O)CCCCCCCCC |
| 3-Oxohexadecanoyl-CoA | *C(=O)CC(=O)CCCCCCCCCCCCC |
| 3-Oxohexanoyl-CoA | *C(=O)CC(=O)CCC |
| 3-Oxooctadecanoyl-CoA | *C(=O)CC(=O)CCCCCCCCCCCCCCC |
| 3-Oxooctanoyl-CoA | *C(=O)CC(=O)CCCCC |
| 3-Oxotetradecanoyl-CoA | *C(=O)CC(=O)CCCCCCCCCCC |
| 3-Phospho-D-glycerate | O=C(O)[C@H](O)COP(=O)(O)O |
| 3-Phospho-D-glyceroyl phosphate | O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O |
| 3-Phosphohydroxypyruvate | O=C(O)C(=O)COP(=O)(O)O |
| 3-hydroxy-5-phosphonooxypentane-2,4-dione | CC(=O)C(O)C(=O)COP(=O)(O)O |
| 3-hydroxycinnamic acid | O=C(O)/C=C/c1cccc(O)c1 |
| 3-oxo-5,6-dehydrosuberyl-CoA | *C(=O)CC(=O)C/C=C/CC(=O)O |
| 4,5-dihydroxy-2,3-pentanedione | CC(=O)C(=O)C(O)CO |
| 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol | C[C@](O)(CO)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O |
| 4-Amino-2-methyl-5-phosphomethylpyrimidine | Cc1ncc(COP(=O)(O)O)c(N)n1 |
| 4-Aminobenzoate | Nc1ccc(C(=O)O)cc1 |
| 4-Aminobutanal | NCCCC=O |
| 4-Aminobutanoate | NCCCC(=O)O |
| 4-Hydroxy-2-oxopentanoate | CC(O)CC(=O)C(=O)O |
| 4-Hydroxy-L-threonine | N[C@H](C(=O)O)[C@H](O)CO |
| 4-Hydroxybenzoate | O=C(O)c1ccc(O)cc1 |
| 4-Methyl-2-oxopentanoate | CC(C)CC(=O)C(=O)O |
| 4-Methyl-5-(2-phosphoethyl)-thiazole | Cc1ncsc1CCOP(=O)(O)O |
| 4-Phospho-D-erythronate | O=C(O)[C@H](O)[C@H](O)COP(=O)(O)O |
| 4-Phospho-L-aspartate | N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O |
| 4-amino-4-deoxychorismate | C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1N)C(=O)O |
| 4-aminobenzoyl-glutamate | Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 |
| 5'-Deoxyadenosine | C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O |
| 5'-deoxyribose | C[C@@H](O)[C@@H](O)[C@@H](O)C=O |
| 5-Amino-1-(5-Phospho-D-ribosyl)imidazole-4-carboxamide | NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N |
| 5-Amino-4-oxopentanoate | NCC(=O)CCC(=O)O |
| 5-Amino-6-(5'-phosphoribitylamino)uracil | Nc1c(NCC(O)C(O)C(O)COP(=O)(O)O)[nH]c(=O)[nH]c1=O |
| 5-Amino-6-(5'-phosphoribosylamino)uracil | Nc1c(N[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O |
| 5-Dehydro-4-deoxy-D-glucarate | O=C(O)C(=O)C[C@H](O)[C@@H](O)C(=O)O |
| 5-Dehydro-D-gluconate | O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O |
| 5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide | NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1NC=O |
| 5-Methylthio-D-ribose | CSC[C@H]1OC(O)[C@H](O)[C@@H]1O |
| 5-Methylthioadenosine | CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O |
| 5-O-(1-Carboxyvinyl)-3-phosphoshikimate | C=C(O[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O)C(=O)O |
| 5-Phospho-alpha-D-ribose 1-diphosphate | O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O |
| 5-Phospho-beta-D-ribosylamine | N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O |
| 5-amino-1-(5-phospho-D-ribosyl)imidazole | Nc1cncn1C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O |
| 6-Phospho-D-gluconate | O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O |
| 6-Phospho-beta-D-glucosyl-(1,4)-D-glucose | O=P(O)(O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
| 6-deoxy-6-sulphofructose | O=S(=O)(O)C[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O |
| 6-deoxy-6-sulphofructose 1-phosphate | O=P(O)(O)OCC1(O)O[C@H](CS(=O)(=O)O)[C@@H](O)[C@@H]1O |
| 6-hydroxymethyl-dihydropterin pyrophosphate | Nc1nc2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2 |
| 6-phospho-D-glucono-1,5-lactone | O=C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O |
| 7,8-Diaminononanoate | CC(N)C(N)CCCCCC(=O)O |
| 7,8-Dihydrofolate | Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2 |
| 8-Amino-7-oxononanoate | CC(N)C(=O)CCCCCC(=O)O |
| Acetoacetate | CC(=O)CC(=O)O |
| Acetoacetyl-CoA | *C(=O)CC(C)=O |
| Acetyl phosphate | CC(=O)OP(=O)(O)O |
| Adenine | Nc1ncnc2nc[nH]c12 |
| Adenosine | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
| Adenosine 3',5'-bisphosphate | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O |
| Adenosine 5'-phosphosulfate | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O |
| Aerobactin | CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O)C(=O)O)C(=O)O |
| Agmatine | NCCCCN=C(N)N |
| All-trans-Octaprenyl diphosphate | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O |
| Allantoate | NC(=O)NC(NC(N)=O)C(=O)O |
| Allantoin | NC(=O)NC1NC(=O)NC1=O |
| Alpha,alpha'-Trehalose 6-phosphate | O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
| Alpha-D-Galactose 1-phosphate | O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O |
| Alpha-D-Ribose 1-phosphate | O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
| Alpha-D-Ribose 5-phosphate | O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O |
| Aminoacetaldehyde | NCC=O |
| Aminoacetone | CC(=O)CN |
| Beta-Alanine | NCCC(=O)O |
| Betaine aldehyde | C[N+](C)(C)CC=O |
| Biotin | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 |
| Butanesulfonate | CCCCS(=O)(=O)O |
| Butanoyl-CoA | *C(=O)CCC |
| Carbamate | NC(=O)O |
| Carbamoyl phosphate | NC(=O)OP(=O)(O)O |
| Cis-2-Methylaconitate | C/C(C(=O)O)=C(\CC(=O)O)C(=O)O |
| Cis-3-(3-carboxyethyl)-3,5-cyclohexadiene-1,2-diol | O=C(O)CCC1=CC=C[C@@H](O)[C@H]1O |
| Cis-Aconitate | O=C(O)/C=C(/CC(=O)O)C(=O)O |
| Citrate | O=C(O)CC(O)(CC(=O)O)C(=O)O |
| Crotonobetaine | C[N+](C)(C)C/C=C/C(=O)O |
| Crotonoyl-CoA | *C(=O)/C=C/C |
| Cyanate | [N-]=C=O |
| Cyclic pyranopterin monophosphate | Nc1nc2c(c(=O)[nH]1)N[C@@H]1[C@H](N2)O[C@@H]2COP(=O)(O)O[C@@H]2C1(O)O |
| Cytidine | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 |
| Cytosine | Nc1ccnc(=O)[nH]1 |
| D-4'-Phosphopantothenate | CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)O |
| D-Alanine | C[C@@H](N)C(=O)O |
| D-Alanyl-D-alanine | C[C@@H](N)C(=O)N[C@H](C)C(=O)O |
| D-Allose | OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O |
| D-Allose 6-phosphate | O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O |
| D-Altronate | O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO |
| D-Arabinose 5-phosphate | O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O |
| D-Carnitine | C[N+](C)(C)C[C@@H](O)CC(=O)O |
| D-Cysteine | N[C@H](CS)C(=O)O |
| D-Erythrose 4-phosphate | O=C[C@H](O)[C@H](O)COP(=O)(O)O |
| D-Fructose | OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O |
| D-Fructose 1-phosphate | O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)CO |
| D-Fructose 6-phosphate | O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O |
| D-Fructuronate | O=C(O)[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O |
| D-Galactarate | O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O |
| D-Galactonate | O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO |
| D-Galactose | OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O |
| D-Galacturonate | O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O |
| D-Glucarate | O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O |
| D-Gluconate | O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |
| D-Glucosamine 1-phosphate | N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O |
| D-Glucosamine 6-phosphate | N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O |
| D-Glucose | OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O |
| D-Glucose 1-phosphate | O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
| D-Glucose 6-phosphate | O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O |
| D-Glucuronate | O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O |
| D-Glutamate | N[C@H](CCC(=O)O)C(=O)O |
| D-Glyceraldehyde | O=C[C@H](O)CO |
| D-Glycerate 2-phosphate | O=C(O)[C@@H](CO)OP(=O)(O)O |
| D-Glycero-D-manno-heptose 1,7-bisphosphate | O=P(O)(O)OC[C@@H](O)[C@H]1OC(OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O |
| D-Glycero-D-manno-heptose 7-phosphate | O=P(O)(O)OC[C@@H](O)[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O |
| D-Lactaldehyde | C[C@@H](O)C=O |
| D-Lactate | C[C@@H](O)C(=O)O |
| D-Malate | O=C(O)C[C@@H](O)C(=O)O |
| D-Mannitol 1-phosphate | O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |
| D-Mannonate | O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |
| D-Mannose | OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O |
| D-Mannose 1-phosphate | O=P(O)(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O |
| D-Mannose 6-phosphate | O=P(O)(O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O |
| D-Ribose | OC1OC[C@@H](O)[C@@H](O)[C@H]1O |
| D-Ribulose 5-phosphate | O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O |
| D-Serine | N[C@H](CO)C(=O)O |
| D-Sorbitol 6-phosphate | O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO |
| D-Tagatose 6-phosphate | O=P(O)(O)OC[C@H]1OC(O)(CO)[C@@H](O)[C@H]1O |
| D-Tagaturonate | O=C(O)[C@@H](O)[C@H](O)[C@H](O)C(=O)CO |
| D-Xylonate | O=C(O)[C@H](O)[C@@H](O)[C@H](O)CO |
| D-Xylose | OC1OC[C@@H](O)[C@H](O)[C@H]1O |
| D-Xylulose | O=C(CO)[C@@H](O)[C@H](O)CO |
| D-Xylulose 5-phosphate | O=C(CO)[C@@H](O)[C@H](O)COP(=O)(O)O |
| D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate | O=P(O)(O)OC[C@@H](O)[C@@H](O)c1cnc[nH]1 |
| D-tartrate | O=C(O)[C@@H](O)[C@H](O)C(=O)O |
| Decanoyl-CoA (n-C10:0CoA) | *C(=O)CCCCCCCCC |
| Dehydroglycine | N=CC(=O)O |
| Deoxyadenosine | Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 |
| Deoxycytidine | Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 |
| Deoxyguanosine | Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 |
| Deoxyinosine | O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 |
| Deoxyuridine | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 |
| Dephospho-CoA | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)NCCS |
| Dethiobiotin | C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O |
| Dihydroneopterin | Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@H](O)CO)CN2 |
| Dihydropteroate | Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)O)cc1)CN2 |
| Dihydroxyacetone | O=C(CO)CO |
| Dihydroxyacetone phosphate | O=C(CO)COP(=O)(O)O |
| Dodecanoyl-CoA (n-C12:0CoA) | *C(=O)CCCCCCCCCCC |
| Ethanesulfonate | CCS(=O)(=O)O |
| Fructoselysine | N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O |
| Fumarate | O=C(O)/C=C/C(=O)O |
| Galactitol 1-phosphate | O=P(O)(O)OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO |
| Gamma-L-Glutamyl-L-cysteine | N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O |
| Gamma-glutamyl-gamma aminobutyric acid | N[C@@H](CCC(=O)NCCCC(=O)O)C(=O)O |
| Gamma-glutamyl-gamma-butyraldehyde | N[C@@H](CCC(=O)NCCCC=O)C(=O)O |
| Gamma-glutamyl-putrescine | NCCCCNC(=O)CC[C@H](N)C(=O)O |
| Glutathionylspermidine | NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(=O)O |
| Glyceraldehyde 3-phosphate | O=CC(O)COP(=O)(O)O |
| Glycerol | OCC(O)CO |
| Glycerol 2-phosphate | O=P(O)(O)OC(CO)CO |
| Glycerol 3-phosphate | O=P(O)(O)OCC(O)CO |
| Glycerophosphoglycerol | O=P(O)(OCC(O)CO)OCC(O)CO |
| Glycerophosphoserine | N[C@@H](COP(=O)(O)OCC(O)CO)C(=O)O |
| Glycine betaine | C[N+](C)(C)CC(=O)O |
| Guanine | Nc1nc2nc[nH]c2c(=O)[nH]1 |
| Guanosine | Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 |
| Hexadecanoate (n-C16:0) | CCCCCCCCCCCCCCCC(=O)O |
| Hexadecenoate (n-C16:1) | CCCCCC/C=C\CCCCCCCC(=O)O |
| Hexanoate (n-C6:0) | CCCCCC(=O)O |
| Hydroxymethylglutathione | O=C(O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NCO)C(=O)O |
| Hydroxypyruvate | O=C(O)C(=O)CO |
| Hypoxanthine | O=c1[nH]cnc2nc[nH]c12 |
| Iminoaspartate | N=C(CC(=O)O)C(=O)O |
| Indole | c1ccc2[nH]ccc2c1 |
| Inorganic triphosphate | O=P(O)(O)OP(=O)(O)OP(=O)(O)O |
| Inosine | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
| Isethionic acid | O=S(=O)(O)CCO |
| Isochorismate | C=C(O[C@H]1C=CC=C(C(=O)O)[C@@H]1O)C(=O)O |
| Isocitrate | O=C(O)CC(C(=O)O)C(O)C(=O)O |
| L-2-Amino-3-oxobutanoate | CC(=O)[C@H](N)C(=O)O |
| L-Allo-threonine | C[C@H](O)[C@H](N)C(=O)O |
| L-Arabinose | OC1OC[C@H](O)[C@H](O)[C@H]1O |
| L-Aspartate 4-semialdehyde | N[C@@H](CC=O)C(=O)O |
| L-Carnitine | C[N+](C)(C)C[C@H](O)CC(=O)O |
| L-Citrulline | NC(=O)NCCC[C@H](N)C(=O)O |
| L-Cystathionine | N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O |
| L-Fucose | C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O |
| L-Fuculose 1-phosphate | C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(=O)(O)O |
| L-Galactonate | O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO |
| L-Glutamate 1-semialdehyde | N[C@H](C=O)CCC(=O)O |
| L-Glutamate 5-phosphate | N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O |
| L-Glutamate 5-semialdehyde | N[C@@H](CCC=O)C(=O)O |
| L-Histidinol | N[C@H](CO)Cc1cnc[nH]1 |
| L-Homocysteine | N[C@@H](CCS)C(=O)O |
| L-Homoserine | N[C@@H](CCO)C(=O)O |
| L-Idonate | O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO |
| L-Lactaldehyde | C[C@H](O)C=O |
| L-Lactate | C[C@H](O)C(=O)O |
| L-Lyxose | O=C[C@H](O)[C@H](O)[C@@H](O)CO |
| L-Malate | O=C(O)C[C@H](O)C(=O)O |
| L-Methionine Sulfoxide | CS(=O)CC[C@H](N)C(=O)O |
| L-Prolinylglycine | O=C(O)CNOC[C@@H]1CCCN1 |
| L-Rhamnose | C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O |
| L-Rhamnulose | C[C@H](O)[C@H](O)[C@@H](O)C(=O)CO |
| L-Rhamnulose 1-phosphate | C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP(=O)(O)O |
| L-Ribulose | O=C(CO)[C@@H](O)[C@@H](O)CO |
| L-Ribulose 5-phosphate | O=C(CO)[C@@H](O)[C@@H](O)COP(=O)(O)O |
| L-Xylulose | O=C(CO)[C@H](O)[C@@H](O)CO |
| L-Xylulose 5-phosphate | O=C(CO)[C@H](O)[C@@H](O)COP(=O)(O)O |
| L-alanine-L-glutamate | C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| L-ascorbate-6-phosphate | O=C1O[C@H]([C@@H](O)COP(=O)(O)O)C(O)=C1O |
| L-fuculose | C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO |
| L-methionine-R-sulfoxide | C[S@@](=O)CC[C@H](N)C(=O)O |
| L-tartrate | O=C(O)[C@H](O)[C@@H](O)C(=O)O |
| LL-2,6-Diaminoheptanedioate | N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O |
| Lipoate | O=C(O)CCCCC1CCSS1 |
| Malonate semialdehyde | O=CCC(=O)O |
| Malonyl-CoA methyl ester | *C(=O)CC(=O)OC |
| Meso-2,6-Diaminoheptanedioate | N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)O |
| Methylisocitrate | C[C@](O)(C(=O)O)[C@H](CC(=O)O)C(=O)O |
| Molybdopterin | Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](COP(=O)(O)O)O[C@H]1N2 |
| N-((R)-4-Phosphopantothenoyl)-L-cysteine | CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O |
| N-(5-Phospho-D-ribosyl)anthranilate | O=C(O)c1ccccc1N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O |
| N-Acetyl-D-glucosamine | CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O |
| N-Acetyl-D-mannosamine | CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O |
| N-Acetyl-L-glutamate | CC(=O)N[C@@H](CCC(=O)O)C(=O)O |
| N-Acetyl-L-glutamyl 5-phosphate | CC(=O)N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O |
| N-Acetylneuraminate | CC(=O)N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO |
| N-Carbamoyl-L-aspartate | NC(=O)N[C@@H](CC(=O)O)C(=O)O |
| N-Succinyl-2-L-amino-6-oxoheptanedioate | O=C(O)CCC(=O)N[C@@H](CCCC(=O)C(=O)O)C(=O)O |
| N-Succinyl-LL-2,6-diaminoheptanedioate | N[C@@H](CCC[C@H](NC(=O)CCC(=O)O)C(=O)O)C(=O)O |
| N-acetylmuramate 6-phosphate | CC(=O)N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O |
| N1-(5-Phospho-D-ribosyl)glycinamide | NCC(=O)N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O |
| N2-Acetyl-L-ornithine | CC(=O)N[C@@H](CCCN)C(=O)O |
| N2-Succinyl-L-arginine | NC(N)=NCCC[C@H](NC(=O)CCC(=O)O)C(=O)O |
| N2-Succinyl-L-glutamate | O=C(O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O |
| N2-Succinyl-L-glutamate 5-semialdehyde | O=CCC[C@H](NC(=O)CCC(=O)O)C(=O)O |
| N2-Succinyl-L-ornithine | NCCC[C@H](NC(=O)CCC(=O)O)C(=O)O |
| Nicotinamide | NC(=O)c1cccnc1 |
| Nicotinate | O=C(O)c1cccnc1 |
| O-Acetyl-L-serine | CC(=O)OC[C@H](N)C(=O)O |
| O-Phospho-4-hydroxy-L-threonine | N[C@H](C(=O)O)[C@H](O)COP(=O)(O)O |
| O-Phospho-L-homoserine | N[C@@H](CCOP(=O)(O)O)C(=O)O |
| O-Phospho-L-serine | N[C@@H](COP(=O)(O)O)C(=O)O |
| O-Succinyl-L-homoserine | N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O |
| O-Succinylbenzoate | O=C(O)CCC(=O)c1ccccc1C(=O)O |
| O-Succinylbenzoyl-CoA | *C(=O)CCC(=O)c1ccccc1C(=O)O |
| Octadecanoate (n-C18:0) | CCCCCCCCCCCCCCCCCC(=O)O |
| Octadecenoate (n-C18:1) | CCCCCCCC/C=C\CCCCCCCC(=O)O |
| Octanoate (n-C8:0) | CCCCCCCC(=O)O |
| Ornithine | NCCC[C@H](N)C(=O)O |
| Orotidine 5'-phosphate | O=C(O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O |
| Oxalureate | NC(=O)NC(=O)C(=O)O |
| Oxamate | NC(=O)C(=O)O |
| P-Cresol | Cc1ccc(O)cc1 |
| Pantetheine 4'-phosphate | CC(C)(COP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCS |
| Peroxyaminoacrylate | N/C=C\C(=O)OO |
| Phenylacetaldehyde | O=CCc1ccccc1 |
| Phenylacetic acid | O=C(O)Cc1ccccc1 |
| Phenylacetyl-CoA | *C(=O)Cc1ccccc1 |
| Phenylpropanoate | O=C(O)CCc1ccccc1 |
| Phenylpyruvate | O=C(O)C(=O)Cc1ccccc1 |
| Phosphate | O=P(O)(O)O |
| Phosphoenolpyruvate | C=C(OP(=O)(O)O)C(=O)O |
| Porphobilinogen | NCc1[nH]cc(CCC(=O)O)c1CC(=O)O |
| Prephenate | O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 |
| Propanal | CCC=O |
| Propanoyl phosphate | CCC(=O)OP(=O)(O)O |
| Propanoyl-CoA | *C(=O)CC |
| Psicoselysine | N[C@@H](CCCCNCC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O |
| Putrescine | NCCCCN |
| Pyridoxal | Cc1ncc(CO)c(C=O)c1O |
| Pyridoxamine | Cc1ncc(CO)c(CN)c1O |
| Pyridoxine | Cc1ncc(CO)c(CO)c1O |
| Quinate | O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1 |
| Quinolinate | O=C(O)c1cccnc1C(=O)O |
| Reduced glutathione | N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O |
| S-Adenosyl-L-homocysteine | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O |
| S-Adenosyl-L-methionine | C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O |
| S-Adenosylmethioninamine | C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O |
| S-Formylglutathione | N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)C(=O)O |
| S-Methyl-L-methionine | C[S+](C)CC[C@H](N)C(=O)O |
| S-Ribosyl-L-homocysteine | N[C@@H](CCSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O |
| Sedoheptulose 1,7-bisphosphate | O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O |
| Sedoheptulose 7-phosphate | O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O |
| Shikimate 5-phosphate | O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1 |
| Sn-Glycero-3-phosphocholine | C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO |
| Sn-Glycero-3-phosphoethanolamine | NCCOP(=O)(O)OC[C@H](O)CO |
| Spermidine | NCCCCNCCCN |
| Succinic semialdehyde | O=CCCC(=O)O |
| Succinyl-CoA | *C(=O)CCC(=O)O |
| Sulfoacetate | O=C(O)CS(=O)(=O)O |
| Sulpholactaldehyde | O=CC(O)CS(=O)(=O)O |
| Sulphoquinovose | C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)S(=O)(=O)O |
| Thiamin monophosphate | Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1 |
| Thiamine diphosphate | Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1 |
| Trans-Dec-2-enoyl-CoA | *C(=O)/C=C/CCCCCCC |
| Trans-Dodec-2-enoyl-CoA | *C(=O)/C=C/CCCCCCCCC |
| Trans-Hex-2-enoyl-CoA | *C(=O)/C=C/CCC |
| Trans-Hexadec-2-enoyl-CoA | *C(=O)/C=C/CCCCCCCCCCCCC |
| Trans-Oct-2-enoyl-CoA | *C(=O)/C=C/CCCCC |
| Trans-Octadec-2-enoyl-CoA | *C(=O)/C=C/CCCCCCCCCCCCCCC |
| Trans-Tetradec-2-enoyl-CoA | *C(=O)/C=C/CCCCCCCCCCC |
| Uracil | O=c1cc[nH]c(=O)[nH]1 |
| Ureidoacrylate peracid | NC(=O)N/C=C\C(=O)OO |
| Uridine | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 |
| Xanthine | O=c1[nH]c(=O)c2[nH]cnc2[nH]1 |
| Xanthosine | O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 |
| Butanal | CCCC=O |
| Glycolate | O=C(O)CO |
| NMN | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 |
| Orotate | O=C(O)c1cc(=O)[nH]c(=O)[nH]1 |
| Stearoyl-CoA (n-C18:0CoA) | *C(=O)CCCCCCCCCCCCCCCCC |
| Taurine C2H7NO3S | NCCS(=O)(=O)O |
| Tetradecanoyl-CoA (n-C14:0CoA) | *C(=O)CCCCCCCCCCCCC |
| Thymidine C10H14N2O5 | Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O |
| Thymine C5H6N2O2 | Cc1c[nH]c(=O)[nH]c1=O |
| Urate C5H4N4O3 | O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1 |
| Urea CH4N2O | NC(N)=O |
| 1,2-dihexadecanoyl-sn-glycerol 3-phosphate | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC |
| 1,2-dioctadecanoyl-sn-glycerol 3-phosphate | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC |
| 2,3-Dihydro-2,3-dihydroxybenzoate | O=C(O)C1=CC=C[C@H](O)[C@H]1O |
| 3-keto-L-gulonate-6-phosphate | O=C(O)[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)(O)O |
| Choline C5H14NO | C[N+](C)(C)CCO |
| Cys Gly C5H10N2O3S | N[C@@H](CS)C(=O)NCC(=O)O |
| D-Fructose 1,6-bisphosphate | O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O |
| 2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate | Cc1ncc(CO)c(N)n1 |
| 5-phospho-ahpha-D-ribose 1,2-cyclic phosphate | O=P(O)(O)OC[C@H]1O[C@@H]2OP(=O)(O)O[C@@H]2[C@@H]1O |
| 5-phosphoribosyl-5-carboxyaminoimidazole | O=C(O)Nc1cncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O |
| 6-hydroxymethyl dihydropterin | Nc1nc2c(c(=O)[nH]1)N=C(CO)CN2 |
| Alpha-D-ribose-1-methylphosphonate 5-phosphate | CP(=O)(O)O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O |
| Acetol cytosol | CC(=O)CO |
| Allulose 6-phosphate | O=P(O)(O)OC[C@H]1OC(O)(CO)[C@H](O)[C@@H]1O |
| C'-(3-Indolyl)-glycerol 3-phosphate | O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 |
| Dihydroneopterin monophosphate | Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@@H](CO)OP(=O)(O)O)CN2 |
This may not work well if the added structures are not (or rarely) seen in our training set.
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