ENTRY C01526 Compound NAME Ricinine FORMULA C8H8N2O2 EXACT_MASS 164.0586 MOL_WEIGHT 164.16 REACTION R03593 ENZYME 3.5.5.2 BRITE Phytochemical compounds [BR:br08003] Alkaloids Alkaloids derived from nicotinic acid Pyridine alkaloids C01526 Ricinine DBLINKS CAS: 524-40-3 PubChem: 4688 ChEBI: 18043 KNApSAcK: C00002069 NIKKAJI: J89.951H ATOM 12 1 C8y C 22.1801 -15.7929 2 C8y C 20.9626 -15.0946 3 C8y C 22.1801 -17.1962 4 C3b C 23.3847 -15.0881 5 C8x C 19.7517 -15.7929 6 O2a O 20.9563 -13.6977 7 N4y N 20.9626 -17.9138 8 O5x O 23.3910 -17.8947 9 N3a N 24.5957 -14.3896 10 C8x C 19.7517 -17.1962 11 C1a C 22.1608 -12.9994 12 C1a C 20.9563 -19.3042 BOND 12 1 1 2 2 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 2 8 4 9 3 9 5 10 2 10 6 11 1 11 7 12 1 12 7 10 1 /// ENTRY C00708 Compound NAME Iodide; I-; Iodide ion FORMULA I EXACT_MASS 126.9045 MOL_WEIGHT 126.90 REACTION R02810 R03734 R07230 R09521 R09522 R09523 R10059 R11414 PATHWAY map04918 Thyroid hormone synthesis NETWORK nt06322 TRH-TSH-TH signaling ENZYME 1.11.1.8 1.21.1.1 1.21.99.3 1.21.99.4 2.1.1.165 DBLINKS CAS: 20461-54-5 PubChem: 3975 ChEBI: 16382 PDB-CCD: IOD NIKKAJI: J209.354E ATOM 1 1 X I 27.5100 -18.5500 #- BOND 0 /// ENTRY C21610 Compound NAME 3-Dehydro-4-phospho-D-erythronate FORMULA C4H7O8P EXACT_MASS 213.9879 MOL_WEIGHT 214.07 REACTION R11707 R11717 ENZYME 2.7.1.217 4.1.1.104 DBLINKS PubChem: 340125668 ATOM 13 1 C1c C 13.5263 -15.2442 2 C5a C 14.7375 -14.5420 3 C6a C 12.3151 -14.5420 4 O1a O 13.5263 -16.6425 5 C1b C 15.9487 -15.2442 6 O5a O 14.7375 -13.1437 7 O6a O 11.1040 -15.2442 8 O6a O 12.3151 -13.1437 9 O2b O 17.1657 -14.5420 10 P1b P 18.5657 -14.5420 11 O1c O 18.5657 -13.1420 12 O1c O 19.9657 -14.5420 13 O1c O 18.5657 -15.9420 BOND 12 1 1 2 1 2 1 3 1 3 1 4 1 #Up 4 2 5 1 5 2 6 2 6 3 7 1 7 3 8 2 8 5 9 1 9 9 10 1 10 10 11 2 11 10 12 1 12 10 13 1 /// ENTRY C21963 Compound NAME (13Z,16Z,19Z,22Z)-Octacosatetraenoyl-CoA FORMULA C49H82N7O17P3S EXACT_MASS 1165.4701 MOL_WEIGHT 1166.20 PATHWAY map01040 Biosynthesis of unsaturated fatty acids map01212 Fatty acid metabolism BRITE Lipids [BR:br08002] FA Fatty acyls FA07 Fatty esters FA0705 Fatty acyl CoAs C21963 (13Z,16Z,19Z,22Z)-Octacosatetraenoyl-CoA DBLINKS PubChem: 376218996 ATOM 77 1 S2a S 35.6300 -20.3000 2 C1b C 36.7500 -19.6000 3 C1b C 38.0100 -20.3000 4 N1b N 39.1300 -19.6000 5 C5a C 40.2500 -20.3000 6 C1b C 41.3700 -19.6000 7 C1b C 42.4900 -20.3000 8 N1b N 43.6100 -19.6000 9 C5a C 44.8700 -20.3000 10 C1c C 45.9900 -19.6000 11 C1d C 47.1100 -20.3000 12 C1b C 48.2300 -19.6000 13 O2b O 49.4200 -20.3000 14 O5a O 40.2500 -21.6300 15 O5a O 44.8700 -21.6300 16 O1a O 45.9900 -18.2700 17 C1a C 47.1100 -18.9700 18 C1a C 47.1100 -21.6300 19 P1b P 50.7500 -20.3000 20 O1c O 52.0800 -20.3000 21 O1c O 50.7500 -21.6300 22 C1y C 44.5900 -15.5400 23 C1y C 45.9200 -15.5400 24 C1y C 46.3400 -14.2800 25 O2x O 45.2200 -13.5100 26 C1y C 44.1700 -14.2800 27 C1b C 47.6000 -13.8600 28 O1a O 43.7500 -16.5900 29 O2b O 46.6900 -16.5900 30 P1b P 48.0200 -16.5900 31 O1c O 48.0200 -15.2600 32 O1c O 49.3500 -16.5900 33 O1c O 48.0200 -17.9200 34 C8y C 40.3200 -12.5300 35 C8y C 40.3200 -13.8600 36 N4y N 42.5600 -13.8600 37 C8x C 42.5600 -12.5300 38 N5x N 41.3700 -11.9000 39 C8y C 39.2000 -11.9000 40 N5x N 38.0100 -12.5300 41 C8x C 38.0100 -13.8600 42 N5x N 39.2000 -14.5600 43 N1a N 39.2000 -10.5700 44 O2b O 49.4200 -14.2800 45 P1b P 50.7500 -14.2800 46 O1c O 50.7500 -12.9500 47 O1c O 52.0800 -14.2800 48 O2c O 50.7500 -17.3600 49 C5a C 34.5800 -19.6000 50 O5a O 34.5800 -18.3400 51 C1b C 33.4600 -20.3000 52 C1b C 32.3400 -19.6000 53 C1b C 31.0800 -20.3000 54 C1b C 29.9600 -19.6000 55 C1b C 28.8400 -20.3000 56 C1b C 27.6500 -19.6000 57 C1b C 26.3900 -20.3000 58 C1b C 25.2000 -19.6000 59 C1b C 23.9400 -20.3000 60 C1b C 22.7500 -19.6000 61 C1b C 21.5600 -20.3000 62 C2b C 20.3700 -19.6000 63 C2b C 19.0400 -19.6000 64 C1b C 17.9200 -20.3000 65 C2b C 16.7300 -19.6000 66 C2b C 15.4000 -19.6000 67 C1b C 14.2800 -20.3000 68 C2b C 13.1600 -19.6000 69 C2b C 11.9000 -19.6000 70 C1b C 10.6400 -20.3000 71 C2b C 9.5200 -19.6000 72 C2b C 8.2600 -19.6000 73 C1b C 7.0700 -20.3000 74 C1b C 5.9500 -19.6000 75 C1b C 4.8300 -20.3000 76 C1b C 3.6400 -19.6000 77 C1a C 2.4500 -20.3000 BOND 79 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 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 5 14 2 14 9 15 2 15 10 16 1 #Down 16 11 17 1 17 11 18 1 18 13 19 1 19 19 20 2 20 19 21 1 21 22 23 1 22 23 24 1 23 24 25 1 24 25 26 1 25 22 26 1 26 24 27 1 #Down 27 22 28 1 #Up 28 23 29 1 #Up 29 29 30 1 30 30 31 1 31 30 32 1 32 30 33 2 33 34 35 2 34 35 36 1 35 36 37 1 36 37 38 2 37 34 38 1 38 34 39 1 39 39 40 2 40 40 41 1 41 41 42 2 42 35 42 1 43 39 43 1 44 26 36 1 #Down 45 27 44 1 46 44 45 1 47 45 46 1 48 45 47 2 49 45 48 1 50 19 48 1 51 1 49 1 52 49 50 2 53 49 51 1 54 51 52 1 55 52 53 1 56 53 54 1 57 54 55 1 58 55 56 1 59 56 57 1 60 57 58 1 61 58 59 1 62 59 60 1 63 60 61 1 64 61 62 1 65 62 63 2 66 63 64 1 67 64 65 1 68 65 66 2 69 66 67 1 70 67 68 1 71 68 69 2 72 69 70 1 73 70 71 1 74 71 72 2 75 72 73 1 76 73 74 1 77 74 75 1 78 75 76 1 79 76 77 1 /// ENTRY C21612 Compound NAME 3-Dehydro-L-erythronate FORMULA C4H6O5 EXACT_MASS 134.0215 MOL_WEIGHT 134.09 REACTION R11706 R11721 ENZYME 2.7.1.217 5.3.1.35 DBLINKS PubChem: 340125670 ATOM 9 1 C1c C 17.9737 -16.5035 2 C5a C 19.2378 -15.8012 3 C6a C 16.7799 -15.8012 4 O1a O 17.9737 -17.9080 5 C1b C 20.4317 -16.5035 6 O5a O 19.2378 -14.3967 7 O6a O 15.5860 -16.5035 8 O6a O 16.7799 -14.3967 9 O1a O 21.6255 -15.8012 BOND 8 1 1 2 1 2 1 3 1 3 1 4 1 #Down 4 2 5 1 5 2 6 2 6 3 7 1 7 3 8 2 8 5 9 1 /// ENTRY C21613 Compound NAME (R)-2-(Phosphonomethyl)malate FORMULA C5H9O8P EXACT_MASS 228.0035 MOL_WEIGHT 228.09 REACTION R08881 R11708 PATHWAY map00440 Phosphonate and phosphinate metabolism ENZYME 2.3.3.19 DBLINKS PubChem: 340125671 ATOM 14 1 C1b C 19.6602 -16.8516 2 P1b P 21.0645 -16.8516 3 C1d C 18.4666 -16.1495 4 C1b C 17.2027 -16.8516 5 C6a C 16.0091 -16.1495 6 O6a O 14.8154 -16.8516 7 O1c O 21.0645 -15.4473 8 O1c O 22.4688 -16.8516 9 O1a O 18.4666 -17.5538 10 C6a C 18.4666 -14.7452 11 O6a O 16.0091 -14.7452 12 O6a O 19.6602 -14.0431 13 O6a O 17.2729 -14.0431 14 O1c O 21.0645 -18.2559 BOND 13 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 2 7 2 7 2 8 1 8 3 9 1 #Down 9 3 10 1 10 5 11 2 11 10 12 1 12 10 13 2 13 2 14 1 /// ENTRY C21614 Compound NAME Glycolaldehyde phosphate FORMULA C2H5O5P EXACT_MASS 139.9875 MOL_WEIGHT 140.03 REACTION R11718 ENZYME 4.1.2.59 DBLINKS CAS: 870-55-3 PubChem: 340650278 ATOM 8 1 C4a C 17.4536 -16.1871 2 C1b C 18.6652 -15.4881 3 O2b O 19.8767 -16.1754 4 P1b P 21.2747 -16.1754 5 O1c O 22.6788 -16.1754 6 O1c O 21.2690 -14.7773 7 O1c O 21.2690 -17.5793 8 O4a O 16.2147 -15.4750 BOND 7 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 4 7 2 7 1 8 2 /// ENTRY C21967 Compound NAME (10Z,13Z,16Z,19Z,22Z)-Octacosapentaenoyl-CoA FORMULA C49H80N7O17P3S EXACT_MASS 1163.4544 MOL_WEIGHT 1164.18 PATHWAY map01040 Biosynthesis of unsaturated fatty acids map01100 Metabolic pathways map01212 Fatty acid metabolism BRITE Lipids [BR:br08002] FA Fatty acyls FA07 Fatty esters FA0705 Fatty acyl CoAs C21967 (10Z,13Z,16Z,19Z,22Z)-Octacosapentaenoyl-CoA DBLINKS PubChem: 376219000 ATOM 77 1 S2a S 38.7100 -20.5800 2 C1b C 39.8300 -19.9500 3 C1b C 41.0200 -20.5800 4 N1b N 42.1400 -19.9500 5 C5a C 43.2600 -20.5800 6 C1b C 44.4500 -19.9500 7 C1b C 45.6400 -20.5800 8 N1b N 46.7600 -19.9500 9 C5a C 47.9500 -20.5800 10 C1c C 49.0700 -19.9500 11 C1d C 50.1900 -20.5800 12 C1b C 51.3100 -19.9500 13 O2b O 52.5700 -20.5800 14 O5a O 43.2600 -21.9100 15 O5a O 47.9500 -21.9100 16 O1a O 49.0700 -18.6200 17 C1a C 50.1900 -19.2500 18 C1a C 50.1900 -21.9100 19 P1b P 53.9000 -20.5800 20 O1c O 55.2300 -20.5800 21 O1c O 53.9000 -21.9100 22 C1y C 47.6700 -15.8900 23 C1y C 49.0000 -15.8900 24 C1y C 49.4200 -14.6300 25 O2x O 48.3700 -13.7900 26 C1y C 47.2500 -14.6300 27 C1b C 50.6800 -14.2100 28 O1a O 46.9000 -16.9400 29 O2b O 49.7700 -16.9400 30 P1b P 51.1700 -16.9400 31 O1c O 51.1700 -15.6100 32 O1c O 52.5000 -16.9400 33 O1c O 51.1700 -18.2700 34 C8y C 43.3300 -12.8800 35 C8y C 43.3300 -14.2100 36 N4y N 45.6400 -14.2100 37 C8x C 45.6400 -12.8800 38 N5x N 44.4500 -12.1800 39 C8y C 42.2100 -12.1800 40 N5x N 41.0200 -12.8800 41 C8x C 41.0200 -14.2100 42 N5x N 42.2100 -14.8400 43 N1a N 42.2100 -10.7800 44 O2b O 52.5700 -14.6300 45 P1b P 53.9000 -14.6300 46 O1c O 53.9000 -13.3000 47 O1c O 55.2300 -14.6300 48 O2c O 53.9000 -17.6400 49 C5a C 37.5200 -19.9500 50 O5a O 37.5200 -18.7600 51 C1b C 36.4000 -20.5800 52 C1b C 35.2800 -19.9500 53 C1b C 34.0900 -20.6500 54 C1b C 32.8300 -19.9500 55 C1b C 31.6400 -20.6500 56 C1b C 30.3800 -19.9500 57 C1b C 29.1900 -20.6500 58 C1b C 28.0000 -19.9500 59 C2b C 26.8800 -20.5800 60 C2b C 25.4800 -20.5800 61 C1b C 24.3600 -19.9500 62 C2b C 23.1700 -20.5800 63 C2b C 21.8400 -20.5800 64 C1b C 20.7200 -19.9500 65 C2b C 19.5300 -20.5800 66 C2b C 18.2000 -20.5800 67 C1b C 17.0100 -19.9500 68 C2b C 15.8900 -20.5800 69 C2b C 14.4900 -20.5800 70 C1b C 13.3000 -19.9500 71 C2b C 12.1100 -20.5800 72 C2b C 10.7800 -20.5800 73 C1b C 9.6600 -19.9500 74 C1b C 8.5400 -20.5800 75 C1b C 7.3500 -19.9500 76 C1b C 6.1600 -20.5800 77 C1a C 5.0400 -19.9500 BOND 79 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 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 5 14 2 14 9 15 2 15 10 16 1 #Down 16 11 17 1 17 11 18 1 18 13 19 1 19 19 20 2 20 19 21 1 21 22 23 1 22 23 24 1 23 24 25 1 24 25 26 1 25 22 26 1 26 24 27 1 #Down 27 22 28 1 #Up 28 23 29 1 #Up 29 29 30 1 30 30 31 1 31 30 32 1 32 30 33 2 33 34 35 2 34 35 36 1 35 36 37 1 36 37 38 2 37 34 38 1 38 34 39 1 39 39 40 2 40 40 41 1 41 41 42 2 42 35 42 1 43 39 43 1 44 26 36 1 #Down 45 27 44 1 46 44 45 1 47 45 46 1 48 45 47 2 49 45 48 1 50 19 48 1 51 1 49 1 52 49 50 2 53 49 51 1 54 51 52 1 55 52 53 1 56 53 54 1 57 54 55 1 58 55 56 1 59 56 57 1 60 57 58 1 61 59 58 1 62 59 60 2 63 60 61 1 64 61 62 1 65 62 63 2 66 63 64 1 67 64 65 1 68 65 66 2 69 66 67 1 70 67 68 1 71 68 69 2 72 69 70 1 73 70 71 1 74 71 72 2 75 72 73 1 76 73 74 1 77 74 75 1 78 75 76 1 79 76 77 1 /// ENTRY C21616 Compound NAME Psicoselysine; N6-(D-Psicosyl)-L-lysine FORMULA C12H24N2O7 EXACT_MASS 308.1584 MOL_WEIGHT 308.33 REACTION R11720 ENZYME 5.1.3.41 DBLINKS PubChem: 340650280 ATOM 21 1 O1a O 5.2500 -10.9200 2 C1b C 6.4624 -10.2200 3 C1c C 7.6749 -10.9200 4 C1c C 8.8873 -10.2200 5 C1c C 10.0997 -10.9200 6 C5a C 11.3122 -10.2200 7 C1b C 12.5246 -10.9200 8 N1b N 13.7370 -10.2200 9 C1b C 14.9495 -10.9200 10 C1b C 16.1619 -10.2200 11 C1b C 17.3744 -10.9200 12 C1b C 18.5868 -10.2200 13 C1c C 19.7992 -10.9200 14 C6a C 21.0117 -10.2200 15 O1a O 7.6749 -12.3198 16 O1a O 10.0997 -12.3199 17 O1a O 8.8873 -8.8200 18 O5a O 11.3122 -8.8203 19 N1a N 19.7992 -12.3200 20 O6a O 22.2153 -10.9150 21 O6a O 21.0117 -8.8200 BOND 20 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 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 3 15 1 #Down 15 5 16 1 #Down 16 4 17 1 #Up 17 6 18 2 18 13 19 1 #Up 19 14 20 1 20 14 21 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 ///