ENTRY C06479 Compound NAME Ketosteroid COMMENT Generic compound in reaction hierarchy REACTION R07192 R07193 ENZYME 1.14.13.54 DBLINKS PubChem: 8711 /// ENTRY C08830 Compound NAME 24-Methylidenecycloartanol; 4alpha,4beta,14alpha-Trimethyl-9beta,19-cyclo-5alpha-ergost-24(24(1))-en-3beta-ol; 24-Methylenecycloartanol; 9,19-Cyclolanostan-3-o1, 24-methylene-, (3beta)- FORMULA C31H52O EXACT_MASS 440.4018 MOL_WEIGHT 440.74 REACTION R07481 R12368 R12377 PATHWAY map00100 Steroid biosynthesis map01100 Metabolic pathways map01110 Biosynthesis of secondary metabolites MODULE M00917 Phytosterol biosynthesis, squalene 2,3-epoxide => campesterol/sitosterol ENZYME 1.14.18.10 2.1.1.41 BRITE Lipids [BR:br08002] ST Sterol lipids ST01 Sterols ST0110 Cycloartanols and derivatives C08830 24-Methylenecycloartanol Phytochemical compounds [BR:br08003] Terpenoids Steroids Cycloartane C08830 24-Methylenecycloartanol DBLINKS CAS: 1449-09-8 PubChem: 11023 ChEBI: 1307 LIPIDMAPS: LMST01100001 KNApSAcK: C00003661 NIKKAJI: J113.713A ATOM 32 1 C1z C 24.0749 -21.3497 2 C1z C 22.8795 -22.0262 3 C1y C 25.2643 -22.0378 4 C1x C 22.8678 -20.6442 5 C1x C 24.0865 -19.9678 6 C1y C 22.8736 -23.4023 7 C1x C 21.6898 -21.3440 8 C1z C 26.4540 -21.3614 9 C1x C 25.2643 -23.4140 10 C1x C 25.2877 -19.2855 11 C1z C 21.6898 -24.1021 12 C1x C 24.0632 -24.1080 13 C1x C 20.4944 -22.0262 14 C1z C 26.4714 -19.9912 15 C1x C 28.8388 -21.3207 16 C1a C 26.4423 -22.7609 17 C1y C 20.4944 -23.4023 18 C1a C 21.1244 -25.5658 19 C1a C 22.1564 -25.5658 20 C1y C 27.6785 -19.3088 21 C1a C 26.4657 -18.6091 22 C1x C 28.8564 -20.0203 23 O1a O 19.2933 -24.1021 24 C1c C 27.6727 -17.9269 25 C1b C 28.8564 -17.2446 26 C1a C 26.4657 -17.2505 27 C1b C 30.0518 -17.9210 28 C2c C 31.2355 -17.2388 29 C1c C 32.4250 -17.9153 30 C2a C 31.2355 -15.8568 31 C1a C 32.4250 -19.2855 32 C1a C 33.6263 -17.2272 BOND 36 1 1 2 1 2 1 3 1 3 1 4 1 #Up 4 1 5 1 5 2 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 8 14 1 14 8 15 1 15 8 16 1 #Down 16 11 17 1 17 11 18 1 18 11 19 1 19 14 20 1 20 14 21 1 #Up 21 15 22 1 22 17 23 1 #Up 23 20 24 1 24 24 25 1 25 24 26 1 #Down 26 25 27 1 27 27 28 1 28 28 29 1 29 28 30 2 30 29 31 1 31 29 32 1 32 2 4 1 #Up 33 9 12 1 34 10 14 1 35 13 17 1 36 20 22 1 /// ENTRY C16240 Compound NAME [Lipoyl-carrier protein]-L-lysine; Apoprotein FORMULA NH2R COMMENT Generic compound in reaction hierarchy R = E2 subunit of oxo-acid dehydrogenase complexes [CPD:C22158] or H protein [CPD:C22157] REACTION R07766 R07769 R07771 R11143 R13186 ENZYME 2.3.1.181 2.3.1.313 6.3.1.20 DBLINKS PubChem: 47205548 ChEBI: 13850 ATOM 2 1 N1a N 26.6332 -18.2329 2 R R 28.0332 -18.2279 BOND 1 1 1 2 1 /// ENTRY C06473 Compound NAME 2-Keto-D-gluconic acid; 2-Dehydro-D-gluconate; 2-Dehydro-D-gluconic acid; alpha-D-arabino-2-Hexulosonic acid FORMULA C6H10O7 EXACT_MASS 194.0427 MOL_WEIGHT 194.14 REACTION R01739 R01741 R01742 R02658 R02659 R05823 R07153 PATHWAY map00030 Pentose phosphate pathway map01100 Metabolic pathways map01120 Microbial metabolism in diverse environments ENZYME 1.1.1.215 1.1.1.274 1.1.99.3 1.1.99.4 2.7.1.13 BRITE Compounds with biological roles [BR:br08001] Carbohydrates Monosaccharides Sugar acids C06473 2-Keto-D-gluconic acid DBLINKS CAS: 669-90-9 PubChem: 8705 ChEBI: 27469 PDB-CCD: 8YV NIKKAJI: J117.707I ATOM 13 1 O1a O 10.7800 -21.0000 2 C1b C 11.9924 -20.3000 3 C1c C 13.2049 -21.0000 4 C1c C 14.4173 -20.3000 5 C1c C 15.6297 -21.0000 6 C5a C 16.8422 -20.3000 7 C6a C 18.0546 -21.0000 8 O6a O 19.2670 -20.3000 9 O1a O 14.4173 -18.9000 10 O1a O 15.6297 -22.3999 11 O5a O 16.8422 -18.9003 12 O6a O 18.0546 -22.4000 13 O1a O 13.2049 -22.3998 BOND 12 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 7 8 1 8 4 9 1 #Up 9 5 10 1 #Up 10 6 11 2 11 7 12 2 12 3 13 1 #Down /// ENTRY C06472 Compound NAME L-Iduronic acid FORMULA C6H10O7 EXACT_MASS 194.0427 MOL_WEIGHT 194.14 REACTION R07813 R07822 ENZYME 3.2.1.76 BRITE Compounds with biological roles [BR:br08001] Carbohydrates Monosaccharides Sugar acids C06472 L-Iduronic acid DBLINKS CAS: 2073-35-0 PubChem: 8704 ChEBI: 47903 PDB-CCD: IDR NIKKAJI: J1.047.082J ATOM 13 1 C1y C 25.0073 -15.1022 2 C1y C 25.0073 -16.5086 3 O2x O 26.2269 -14.4020 4 C6a C 23.7995 -14.4020 5 C1y C 26.2269 -17.2088 6 O1a O 23.7995 -17.2088 7 C1y C 27.4405 -15.1022 8 O6a O 22.5916 -15.0965 9 O6a O 23.8052 -13.0018 10 C1y C 27.4405 -16.5086 11 O1a O 26.2326 -18.6033 12 O1a O 28.6483 -14.4020 13 O1a O 28.6483 -17.2088 BOND 13 1 1 2 1 2 1 3 1 3 1 4 1 #Down 4 2 5 1 5 2 6 1 #Down 6 3 7 1 7 4 8 1 8 4 9 2 9 5 10 1 10 5 11 1 #Up 11 7 12 1 #Either 12 10 13 1 #Down 13 7 10 1 /// ENTRY C16715 Compound NAME 2-Oxo-1,2-dihydroquinoline-4-carboxylate FORMULA C10H7NO3 EXACT_MASS 189.0426 MOL_WEIGHT 189.17 REACTION R05183 ENZYME 1.3.99.19 DBLINKS PubChem: 96023239 ChEBI: 52045 NIKKAJI: J28.307J ATOM 14 1 C8x C 14.7000 -19.8100 2 C8x C 14.7000 -21.2100 3 C8x C 15.9124 -21.9100 4 C8y C 17.1249 -21.2100 5 C8y C 17.1249 -19.8100 6 C8x C 15.9124 -19.1100 7 C8y C 18.3373 -21.9100 8 C8x C 19.5497 -21.2100 9 C8y C 19.5497 -19.8100 10 N4x N 18.3373 -19.1100 11 O5x O 20.7622 -19.1100 12 C6a C 18.3373 -23.3100 13 O6a O 17.1249 -24.0100 14 O6a O 19.5497 -24.0100 BOND 15 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 4 7 1 8 7 8 2 9 8 9 1 10 9 10 1 11 5 10 1 12 9 11 2 13 7 12 1 14 12 13 2 15 12 14 1 /// ENTRY C16242 Compound NAME Cobalt-precorrin 5A FORMULA C45H52CoN4O16 EXACT_MASS 963.2710 MOL_WEIGHT 963.84 REACTION R05810 R07772 PATHWAY map00860 Porphyrin metabolism map01100 Metabolic pathways map01240 Biosynthesis of cofactors MODULE M00924 Cobalamin biosynthesis, anaerobic, uroporphyrinogen III => sirohydrochlorin => cobyrinate a,c-diamide ENZYME 2.1.1.271 3.7.1.12 DBLINKS PubChem: 47205550 ChEBI: 52488 ATOM 66 1 C2y C 30.2176 -29.2252 2 C1y C 29.0462 -28.6009 3 C2x C 31.4293 -28.7734 4 N1y N 30.0060 -30.5253 5 C1z C 28.0862 -29.5330 6 C1b C 29.0631 -27.2784 7 C2y C 32.6063 -29.2700 8 C1z C 28.6948 -30.7323 9 C1x C 26.7447 -28.4928 10 C1a C 27.1502 -27.0065 11 C1b C 27.9184 -26.6083 12 C1z C 33.7441 -28.5954 13 N2x N 32.8850 -30.5646 14 C2y C 28.7004 -33.1587 15 C7x C 25.9223 -29.0343 16 C6a C 27.9351 -25.2906 17 C2y C 34.7377 -29.4770 18 C1b C 33.7386 -27.2562 19 C1a C 32.2964 -27.6174 20 C2y C 34.2018 -30.6875 21 O7x O 25.3163 -30.6590 22 O6a O 25.1119 -27.6811 23 O6a O 26.8030 -24.6210 24 O6a O 29.0910 -24.6392 25 C1b C 36.0602 -29.4715 26 C6a C 34.8888 -26.5916 27 C1x C 34.6986 -31.9150 28 C2y C 28.0862 -34.3541 29 N2x N 30.0005 -33.3550 30 C1b C 36.7136 -28.3157 31 O6a O 34.8888 -25.2747 32 O6a O 36.0378 -27.2505 33 C1z C 34.1683 -33.1368 34 C1z C 29.0407 -35.2692 35 C1b C 26.7861 -34.5655 36 C2y C 30.2121 -34.6663 37 C6a C 38.0416 -28.3045 38 C2y C 34.7434 -34.3486 39 N1y N 32.8570 -33.3214 40 C1b C 29.0295 -36.5973 41 C6a C 26.3230 -35.7984 42 C2x C 31.4293 -35.1181 43 O6a O 38.6940 -27.1554 44 O6a O 38.7107 -29.4546 45 C2y C 33.7777 -35.2469 46 C1b C 36.0210 -33.9972 47 C2y C 32.6175 -34.6215 48 C1b C 27.8693 -37.2607 49 O6a O 25.0230 -36.0223 50 O6a O 27.1598 -36.8201 51 C1b C 33.7781 -36.4081 52 C6a C 36.9587 -34.9168 53 C6a C 27.8637 -38.5944 54 C1b C 34.6573 -36.8123 55 O6a O 38.2364 -34.5712 56 O6a O 36.6297 -36.2070 57 O6a O 26.7191 -39.2478 58 O6a O 29.0014 -39.2590 59 C6a C 34.6587 -38.0334 60 O6a O 33.5770 -38.5754 61 O6a O 35.9426 -38.4383 62 C1y C 27.1456 -31.6795 63 C1a C 29.7012 -36.4197 64 C1a C 26.0516 -33.1098 65 C1a C 35.5206 -32.7744 66 Z Co 31.2900 -31.7800 BOND 72 1 2 5 1 2 2 6 1 #Down 3 3 7 1 4 4 8 1 5 5 9 1 #Up 6 5 10 1 #Down 7 6 11 1 8 7 12 1 9 7 13 2 10 8 14 1 11 9 15 1 12 11 16 1 13 12 17 1 14 12 18 1 #Up 15 12 19 1 #Down 16 13 20 1 17 15 21 1 18 15 22 2 19 16 23 1 20 16 24 2 21 17 25 1 22 18 26 1 23 20 27 1 24 14 28 2 25 14 29 1 26 25 30 1 27 26 31 1 28 26 32 2 29 27 33 1 30 28 34 1 31 28 35 1 32 29 36 2 33 30 37 1 34 33 38 1 35 33 39 1 36 34 40 1 #Down 37 35 41 1 38 36 42 1 39 37 43 1 40 37 44 2 41 38 45 2 42 38 46 1 43 39 47 1 44 40 48 1 45 41 49 1 46 41 50 2 47 45 51 1 48 46 52 1 49 48 53 1 50 51 54 1 51 52 55 1 52 52 56 2 53 53 57 1 54 53 58 2 55 54 59 1 56 59 60 1 57 59 61 2 58 5 8 1 59 17 20 2 60 34 36 1 61 42 47 2 62 45 47 1 63 1 2 1 64 1 3 2 65 34 63 1 #Up 66 62 21 1 67 1 4 1 68 62 64 1 69 62 8 1 70 33 65 1 #Down 71 4 66 1 72 66 39 1 /// ENTRY C16244 Compound NAME Cobalt-precorrin 7 FORMULA C44H57CoN4O14 EXACT_MASS 924.3203 MOL_WEIGHT 924.87 REACTION R07774 R07775 PATHWAY map00860 Porphyrin metabolism map01100 Metabolic pathways map01240 Biosynthesis of cofactors MODULE M00924 Cobalamin biosynthesis, anaerobic, uroporphyrinogen III => sirohydrochlorin => cobyrinate a,c-diamide ENZYME 2.1.1.196 2.1.1.289 DBLINKS PubChem: 47205552 ChEBI: 52490 ATOM 63 1 C2y C 19.8800 -14.0000 2 C1y C 18.7600 -13.3700 3 C2x C 21.1400 -13.5100 4 N1y N 19.6700 -15.2600 5 C1z C 17.7800 -14.2800 6 C1b C 18.7600 -12.0400 7 C2y C 22.2600 -14.0000 8 C1z C 18.4100 -15.4700 9 C1b C 15.9600 -13.5100 10 C1a C 16.8700 -11.6900 11 C1b C 17.6400 -11.4100 12 C1z C 23.4500 -13.3700 13 N2x N 22.5400 -15.3300 14 C1y C 18.4100 -17.9200 15 C6a C 14.9800 -14.0700 16 C6a C 17.6400 -10.0800 17 C2y C 24.4300 -14.2100 18 C1b C 23.3800 -12.0400 19 C1a C 24.6400 -12.8100 20 C2y C 23.8700 -15.4700 21 O6a O 14.9800 -15.2600 22 O6a O 13.6500 -13.4400 23 O6a O 16.5200 -9.3800 24 O6a O 18.7600 -9.3800 25 C1b C 25.7600 -14.2100 26 C6a C 24.5700 -11.3400 27 C1x C 24.3600 -16.6600 28 C1y C 17.7800 -19.1100 29 N2x N 19.6700 -18.1300 30 C1b C 26.3900 -13.0900 31 O6a O 24.5700 -10.0800 32 O6a O 26.0400 -11.3400 33 C1z C 23.8700 -17.9200 34 C1z C 18.7600 -20.0200 35 C1b C 16.4500 -19.3200 36 C2y C 19.8800 -19.3900 37 C6a C 27.7200 -13.0900 38 C2y C 24.4300 -19.1100 39 N2x N 22.5400 -18.0600 40 C1b C 18.6900 -21.3500 41 C6a C 16.0300 -20.5100 42 C1y C 21.1400 -19.8800 43 O6a O 28.3500 -11.9000 44 O6a O 28.3500 -14.2100 45 C2y C 23.4500 -20.0200 46 C1a C 25.7600 -19.1100 47 C2y C 22.3300 -19.3900 48 C1b C 17.5700 -21.9800 49 O6a O 14.7000 -20.7900 50 O6a O 16.8700 -21.5600 51 C1b C 23.4500 -21.0000 52 C6a C 17.5700 -23.3100 53 C1b C 24.4300 -21.4900 54 O6a O 16.3800 -24.0100 55 O6a O 18.6900 -24.0100 56 C6a C 24.9200 -22.6100 57 O6a O 24.2900 -24.0800 58 O6a O 26.4600 -22.6100 59 Z Co 21.0000 -16.7300 #+ 60 C1a C 19.8800 -22.1900 61 C1a C 25.1300 -17.5000 62 C1a C 16.6600 -16.3800 63 C1a C 21.1400 -21.2100 BOND 67 1 4 8 1 2 5 9 1 #Up 3 5 10 1 #Down 4 6 11 1 5 7 12 1 6 7 13 2 7 8 14 1 8 9 15 1 9 11 16 1 10 12 17 1 11 12 18 1 #Up 12 12 19 1 #Down 13 13 20 1 14 15 21 1 15 15 22 2 16 16 23 1 17 16 24 2 18 17 25 1 19 18 26 1 20 20 27 1 21 14 28 1 22 14 29 1 23 25 30 1 24 26 31 1 25 26 32 2 26 27 33 1 27 28 34 1 28 28 35 1 #Up 29 29 36 2 30 30 37 1 31 33 38 1 32 33 39 1 33 34 40 1 #Down 34 35 41 1 35 36 42 1 36 37 43 1 37 37 44 2 38 38 45 2 39 38 46 1 40 39 47 2 41 40 48 1 42 41 49 1 43 41 50 2 44 45 51 1 45 48 52 1 46 51 53 1 47 52 54 1 48 52 55 2 49 53 56 1 50 56 57 1 51 56 58 2 52 5 8 1 53 17 20 2 54 34 36 1 55 42 47 1 56 45 47 1 57 1 2 1 58 1 3 2 59 34 60 1 #Up 60 1 4 1 61 2 5 1 62 33 61 1 #Down 63 4 59 1 64 8 62 1 #Down 65 2 6 1 #Down 66 3 7 1 67 42 63 1 /// ENTRY C16285 Compound NAME Thiobenzamide S,S-dioxide FORMULA C7H7NO2S EXACT_MASS 169.0197 MOL_WEIGHT 169.20 REACTION R07837 R07838 PATHWAY map00627 Aminobenzoate degradation map01120 Microbial metabolism in diverse environments ENZYME 1.14.13.- DBLINKS PubChem: 47205593 ChEBI: 80422 NIKKAJI: J2.799.374E ATOM 11 1 C8x C 27.8290 -21.5351 2 C8x C 27.8290 -22.9334 3 C8x C 26.6404 -23.6327 4 C8x C 25.3819 -22.9334 5 C8x C 25.3819 -21.5351 6 C8y C 26.6404 -20.8360 7 C2c C 26.6404 -19.4377 8 S4a S 27.8290 -18.7385 9 N2a N 25.4519 -18.7385 10 O1d O 29.0556 -19.4335 11 O1d O 27.8183 -17.3606 BOND 11 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 6 7 1 8 7 8 1 9 7 9 2 10 8 10 2 11 8 11 1 /// 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 ///