ENTRY C05572 Compound NAME 4-Oxoglutaramate; 4-Ketoglutaramate FORMULA C5H7NO4 EXACT_MASS 145.0375 MOL_WEIGHT 145.11 REACTION R00270 R04283 PATHWAY map00340 Histidine metabolism DBLINKS PubChem: 7898 ChEBI: 27467 30883 NIKKAJI: J2.363.539I ATOM 10 1 O6a O 16.8700 -19.1100 2 C6a C 18.0824 -18.4100 3 C1b C 19.2949 -19.1100 4 C1b C 20.5073 -18.4100 5 C5a C 21.7197 -19.1100 6 C5a C 22.9322 -18.4100 7 N1a N 24.1446 -19.1100 8 O6a O 18.0824 -17.0102 9 O5a O 22.9322 -17.0103 10 O5a O 21.7197 -20.5099 BOND 9 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 2 8 2 8 6 9 2 9 5 10 2 /// ENTRY C05571 Compound NAME Thiourocanic acid FORMULA C6H6N2O2S EXACT_MASS 170.0150 MOL_WEIGHT 170.19 REACTION R04877 PATHWAY map00340 Histidine metabolism map01100 Metabolic pathways DBLINKS PubChem: 7897 ChEBI: 9572 NIKKAJI: J2.368.053J ATOM 11 1 C8y C 12.3200 -21.0700 2 C2b C 13.5324 -21.7700 3 C2b C 14.7449 -21.0700 4 C6a C 15.9573 -21.7700 5 O6a O 17.1697 -21.0700 6 O6a O 15.9573 -23.1700 7 C8x C 12.1737 -19.6777 8 N4x N 10.8042 -19.3866 9 C8y C 10.1042 -20.5990 10 N4x N 11.0410 -21.6394 11 S0 S 8.6901 -20.7480 BOND 11 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 4 6 2 6 1 7 2 7 7 8 1 8 8 9 1 9 9 10 1 10 1 10 1 11 9 11 2 /// ENTRY C05570 Compound NAME Ergothioneine FORMULA C9H16N3O2S EXACT_MASS 230.0963 MOL_WEIGHT 230.31 REACTION R04877 R04878 R11023 R11865 PATHWAY map00340 Histidine metabolism map01100 Metabolic pathways ENZYME 4.4.1.36 DBLINKS CAS: 497-30-3 PubChem: 7896 ChEBI: 4828 82707 PDB-CCD: LW8 NIKKAJI: J96.989C ATOM 15 1 C8y C 9.7300 -20.2300 2 C1b C 10.9424 -20.9300 3 C1c C 12.1549 -20.2300 4 C6a C 13.3673 -20.9300 5 O6a O 14.5797 -20.2300 6 O6a O 13.3673 -22.3300 7 N1d N 12.1549 -18.8302 #+ 8 C1a C 13.3861 -18.1192 9 C1a C 10.9613 -18.1410 10 C1a C 12.1549 -17.4302 11 C8x C 9.5837 -18.8377 12 N4x N 8.2142 -18.5466 13 C8y C 7.5142 -19.7590 14 N5x N 8.4510 -20.7994 15 S1a S 6.1001 -19.9080 BOND 15 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 2 6 3 7 1 #Down 7 7 8 1 8 7 9 1 9 7 10 1 10 1 11 2 11 11 12 1 12 12 13 1 13 13 14 2 14 1 14 1 15 13 15 1 /// ENTRY C05577 Compound NAME 3,4-Dihydroxymandelaldehyde; 3,4-Dihydroxyphenylglycolaldehyde; DOPEGAL FORMULA C8H8O4 EXACT_MASS 168.0423 MOL_WEIGHT 168.15 REACTION R02532 R02919 R04880 R04882 R04883 PATHWAY map00350 Tyrosine metabolism map01100 Metabolic pathways NETWORK nt06028 Dopamine and serotonin metabolism ENZYME 1.1.1.1 1.2.1.5 1.4.3.4 DBLINKS CAS: 13023-73-9 PubChem: 7903 ChEBI: 27852 NIKKAJI: J678.576J ATOM 12 1 C8y C 14.4900 -17.8500 2 C8y C 14.4900 -19.2500 3 C8x C 15.7024 -19.9500 4 C8x C 16.9149 -19.2500 5 C8y C 16.9149 -17.8500 6 C8x C 15.7024 -17.1500 7 C1c C 18.1524 -17.1500 8 C4a C 19.3649 -17.8500 9 O4a O 20.5773 -17.1500 10 O1a O 18.1586 -15.7503 11 O1a O 13.2776 -19.9500 12 O1a O 13.2776 -17.1500 BOND 12 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 7 5 7 1 8 7 8 1 9 8 9 2 10 7 10 1 11 2 11 1 12 1 12 1 /// ENTRY C05576 Compound NAME 3,4-Dihydroxyphenylethyleneglycol FORMULA C8H10O4 EXACT_MASS 170.0579 MOL_WEIGHT 170.16 REACTION R04880 R04881 PATHWAY map00350 Tyrosine metabolism map01100 Metabolic pathways ENZYME 1.1.1.1 2.1.1.6 DBLINKS CAS: 3343-19-9 PubChem: 7902 ChEBI: 1387 NIKKAJI: J45.947J ATOM 12 1 C8y C 14.8400 -17.1500 2 C8y C 14.8400 -18.5500 3 C8x C 16.0524 -19.2500 4 C8x C 17.2649 -18.5500 5 C8y C 17.2649 -17.1500 6 C8x C 16.0524 -16.4500 7 C1c C 18.5024 -16.4500 8 C1b C 19.7149 -17.1500 9 O1a O 20.9273 -16.4500 10 O1a O 18.5086 -15.0503 11 O1a O 13.6276 -19.2500 12 O1a O 13.6276 -16.4500 BOND 12 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 7 5 7 1 8 7 8 1 9 8 9 1 10 7 10 1 11 2 11 1 12 1 12 1 /// ENTRY C05575 Compound NAME Hercynine; Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine FORMULA C9H16N3O2 EXACT_MASS 198.1243 MOL_WEIGHT 198.24 REACTION R01169 R04436 R04878 R11013 R11014 PATHWAY map00340 Histidine metabolism map01100 Metabolic pathways ENZYME 1.14.99.50 1.21.3.10 2.1.1.44 DBLINKS CAS: 534-30-5 PubChem: 7901 ChEBI: 15781 168124 67049 PDB-CCD: AVJ ATOM 14 1 C8y C 18.1300 -17.0800 2 C1b C 19.3424 -17.7800 3 C1c C 20.5549 -17.0800 4 C6a C 21.7673 -17.7800 5 O6a O 22.9797 -17.0800 6 O6a O 21.7673 -19.1800 7 N1d N 20.5549 -15.6802 #+ 8 C1a C 21.7861 -14.9692 9 C1a C 19.3613 -14.9910 10 C1a C 20.5549 -14.2802 11 C8x C 17.9837 -15.6877 12 N4x N 16.6142 -15.3966 13 C8x C 15.9142 -16.6090 14 N5x N 16.8510 -17.6494 BOND 14 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 2 6 3 7 1 #Down 7 7 8 1 8 7 9 1 9 7 10 1 10 1 11 2 11 11 12 1 12 12 13 1 13 13 14 2 14 1 14 1 /// ENTRY C05574 Compound NAME 3-Aminopentanedioate; Isoglutamate; Isoglutamic acid; 3-Aminopentanedioic acid FORMULA C5H9NO4 EXACT_MASS 147.0532 MOL_WEIGHT 147.13 REACTION R10153 ENZYME 5.4.3.9 DBLINKS PubChem: 7900 ChEBI: 28791 PDB-CCD: B3D NIKKAJI: J80.351K ATOM 10 1 O6a O 11.2000 -10.9900 2 C6a C 12.4124 -10.2900 3 C1b C 13.6249 -10.9900 4 C1c C 14.8373 -10.2900 5 C1b C 16.0497 -10.9900 6 C6a C 17.2622 -10.2900 7 O6a O 18.4746 -10.9900 8 O6a O 12.4124 -8.8902 9 O6a O 17.2622 -8.8903 10 N1a N 14.8373 -8.8900 BOND 9 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 2 8 2 8 6 9 2 9 4 10 1 /// ENTRY C05579 Compound NAME Indole-5,6-quinone FORMULA C8H5NO2 EXACT_MASS 147.0320 MOL_WEIGHT 147.13 REACTION R04884 R04886 PATHWAY map00350 Tyrosine metabolism map01100 Metabolic pathways ENZYME 1.14.18.1 DBLINKS PubChem: 7905 ChEBI: 27406 NIKKAJI: J434.157K ATOM 11 1 C2y C 25.8611 -16.5352 2 C2y C 25.8551 -17.9386 3 C2x C 24.6563 -15.8334 4 C2x C 27.1944 -16.1083 5 C2x C 24.6563 -18.6344 6 N1x N 27.1886 -18.3772 7 C5x C 23.4401 -16.5352 8 C2x C 28.0189 -17.2427 9 C5x C 23.4401 -17.9327 10 O5x O 22.2296 -15.8334 11 O5x O 22.2296 -18.6344 BOND 12 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 2 5 2 6 1 6 3 7 1 7 4 8 2 8 5 9 1 9 7 10 2 10 9 11 2 11 6 8 1 12 7 9 1 /// ENTRY C05578 Compound NAME 5,6-Dihydroxyindole; DHI FORMULA C8H7NO2 EXACT_MASS 149.0477 MOL_WEIGHT 149.15 REACTION R03674 R04884 R04885 R07313 PATHWAY map00350 Tyrosine metabolism map01100 Metabolic pathways ENZYME 1.14.18.1 4.1.1.84 4.1.1.- DBLINKS CAS: 3131-52-0 PubChem: 7904 ChEBI: 27404 PDB-CCD: 3ID NIKKAJI: J434.158I ATOM 11 1 C8y C 25.6630 -16.0983 2 C8y C 25.6571 -17.5017 3 C8x C 24.4583 -15.3965 4 C8x C 26.9963 -15.6714 5 C8x C 24.4583 -18.1975 6 N4x N 26.9905 -17.9403 7 C8y C 23.2420 -16.0983 8 C8x C 27.8208 -16.8058 9 C8y C 23.2420 -17.4958 10 O1a O 22.0315 -15.3965 11 O1a O 22.0315 -18.1975 BOND 12 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 2 5 2 6 1 6 3 7 1 7 4 8 2 8 5 9 1 9 7 10 1 10 9 11 1 11 6 8 1 12 7 9 2 /// ENTRY C00099 Compound NAME beta-Alanine; 3-Aminopropionic acid; 3-Aminopropanoate FORMULA C3H7NO2 EXACT_MASS 89.0477 MOL_WEIGHT 89.09 REMARK Same as: D07561 REACTION R00489 R00904 R00905 R00906 R00907 R00908 R00909 R00910 R00911 R00912 R00913 R00914 R00915 R00916 R00917 R01164 R01166 R02473 R02474 R02741 R03286 R03288 R03935 R09379 R09648 R10821 PATHWAY map00240 Pyrimidine metabolism map00410 beta-Alanine metabolism map00640 Propanoate metabolism map00770 Pantothenate and CoA biosynthesis map01100 Metabolic pathways map01110 Biosynthesis of secondary metabolites map01240 Biosynthesis of cofactors map04080 Neuroactive ligand-receptor interaction map04974 Protein digestion and absorption MODULE M00046 Pyrimidine degradation, uracil => beta-alanine, thymine => 3-aminoisobutanoate M00119 Pantothenate biosynthesis, valine/L-aspartate => pantothenate M00913 Pantothenate biosynthesis, 2-oxoisovalerate/spermine => pantothenate ENZYME 1.2.1.3 1.2.1.5 1.2.1.19 1.5.1.26 2.6.1.18 2.6.1.19 2.6.1.55 2.6.1.120 2.8.3.- 3.4.13.4 3.4.13.5 3.4.13.18 3.4.13.20 3.5.1.6 3.5.1.21 3.5.1.22 3.5.1.100 3.5.3.17 4.1.1.11 4.1.1.15 6.3.2.1 6.3.2.11 6.3.2.23 6.3.2.36 6.3.2.44 BRITE Compounds with biological roles [BR:br08001] Peptides Amino acids Other amino acids C00099 beta-Alanine Amines Biogenic amines C00099 beta-Alanine DBLINKS CAS: 107-95-9 PubChem: 3399 ChEBI: 16958 KNApSAcK: C00001333 PDB-CCD: BAL NIKKAJI: J4.070C ATOM 6 1 C1b C 25.6778 -16.8919 2 C6a C 24.4732 -16.1936 3 C1b C 26.8940 -16.1936 4 O6a O 23.2571 -16.8978 5 O6a O 24.4732 -14.7912 6 N1a N 28.1045 -16.8919 BOND 5 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 ///