ENTRY C18473 Compound NAME beta-Hydroxyarginine; (3S)-Hydroxy-(2S)-arginine; (2S,3S)-3-Hydroxyarginine; (3S)-3-Hydroxy-L-arginine FORMULA C6H14N4O3 EXACT_MASS 190.1066 MOL_WEIGHT 190.20 REACTION R09363 R09364 ENZYME 1.14.11.41 4.2.1.145 DBLINKS PubChem: 124489147 PDB-CCD: ZZU ATOM 13 1 O6a O 35.5601 -23.1006 2 C6a C 36.7725 -22.4005 3 C1c C 37.9851 -23.1006 4 C1c C 39.1976 -22.4005 5 O6a O 36.7725 -21.0007 6 N1a N 37.9851 -24.5005 7 C1b C 40.4116 -23.1014 8 C1b C 41.6083 -22.4103 9 N1b N 42.7951 -23.0954 10 C2c C 43.9866 -22.4072 11 N1a N 45.1760 -23.0938 12 N2a N 43.9865 -21.0003 13 O1a O 39.1976 -21.0000 BOND 12 1 1 2 1 2 2 3 1 3 3 4 1 4 2 5 2 5 3 6 1 #Down 6 4 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 10 12 2 12 4 13 1 #Up /// ENTRY C03641 Compound NAME Sterol 3-beta-D-glucoside FORMULA C23H38O6 EXACT_MASS 410.2668 MOL_WEIGHT 410.54 REACTION R02113 ENZYME 2.4.1.173 BRITE Glycosides [BR:br08021] O-glycosides Saponins Steroid C03641 Sterol 3-beta-D-glucoside DBLINKS PubChem: 6423 NIKKAJI: J2.743.779F ATOM 29 1 C1y C 21.4472 -12.3698 2 C1y C 22.6696 -13.0702 3 C1y C 20.2374 -13.0829 4 C1x C 21.4345 -10.9498 5 C1y C 23.8987 -12.3570 6 C1x C 22.6824 -14.4900 7 C1y C 20.2374 -14.4837 8 C1x C 19.0212 -12.3888 9 C1x C 22.6634 -10.2366 10 C1y C 23.9050 -10.9370 11 C1x C 25.2421 -12.7899 12 C1x C 21.4600 -15.1841 13 C1x C 19.0212 -15.1904 14 C1x C 17.8177 -13.0829 15 C1x C 25.2548 -10.5040 16 C1x C 26.0763 -11.6629 17 C1y C 17.8177 -14.4837 18 O2a O 16.6143 -15.1714 19 C1y C 15.4109 -15.8590 20 O2x O 14.2010 -15.1714 21 C1y C 15.4109 -17.2471 22 C1y C 13.0039 -15.8590 23 C1y C 14.2010 -17.9412 24 O1a O 16.6143 -17.9412 25 C1y C 13.0039 -17.2471 26 C1b C 11.8197 -15.1714 27 O1a O 14.2010 -19.3230 28 O1a O 11.8197 -17.9412 29 O1a O 10.7563 -16.0629 BOND 33 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 7 13 1 13 8 14 1 14 10 15 1 15 11 16 1 16 13 17 1 17 17 18 1 #Up 18 19 18 1 #Up 19 19 20 1 20 19 21 1 21 20 22 1 22 21 23 1 23 21 24 1 #Down 24 22 25 1 25 22 26 1 #Up 26 23 27 1 #Up 27 25 28 1 #Down 28 26 29 1 29 7 12 1 30 9 10 1 31 14 17 1 32 15 16 1 33 23 25 1 /// ENTRY C19255 Compound NAME MeIQx; 8-Methyl-IQX; 2-Amino-3,8-dimethylimidazo[4,5-f]quinoxaline FORMULA C11H11N5 EXACT_MASS 213.1014 MOL_WEIGHT 213.24 PATHWAY map05204 Chemical carcinogenesis - DNA adducts NETWORK nt06250 DNA adduct formation (cancer) DBLINKS CAS: 77500-04-0 PubChem: 124489927 ATOM 16 1 C8y C 24.6400 -17.3600 2 C8x C 24.6400 -18.7600 3 N5x N 25.8300 -19.4600 4 C8y C 27.0900 -18.7600 5 C8y C 27.0900 -17.3600 6 N5x N 25.8300 -16.6600 7 C8x C 28.2800 -19.4600 8 C8x C 29.4700 -18.7600 9 C8y C 29.4700 -17.3600 10 C8y C 28.2800 -16.6600 11 N4y N 30.5200 -16.4500 12 C8y C 29.9600 -15.1200 13 N5x N 28.5600 -15.2600 14 N1a N 30.6600 -13.9300 15 C1a C 31.9200 -16.7300 16 C1a C 23.4247 -16.6649 BOND 18 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 2 7 4 7 2 8 7 8 1 9 8 9 2 10 9 10 1 11 5 10 2 12 9 11 1 13 11 12 1 14 12 13 2 15 10 13 1 16 12 14 1 17 11 15 1 18 1 16 1 /// ENTRY C11406 Compound NAME (5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate FORMULA C10H18O3 EXACT_MASS 186.1256 MOL_WEIGHT 186.25 REACTION R06391 PATHWAY map00903 Limonene degradation ENZYME 3.1.1.83 DBLINKS PubChem: 13580 NIKKAJI: J2.774.315C ATOM 13 1 C6a C 28.1033 -16.4990 2 O6a O 29.2922 -15.8074 3 C1b C 25.3724 -17.1836 4 C1c C 26.5684 -16.4990 5 C1a C 26.5684 -15.1227 6 C1b C 25.3724 -18.5598 7 C1c C 26.5684 -19.2514 8 O1a O 28.9534 -19.2514 9 C2c C 26.5684 -20.6277 10 C1a C 25.3724 -21.3123 11 C2a C 27.7574 -21.3123 12 C1b C 27.7574 -18.5598 13 O6a O 28.9308 -17.7429 BOND 12 1 6 7 1 2 7 12 1 3 4 1 1 4 12 8 1 5 7 9 1 #Down 6 4 5 1 7 9 10 1 8 1 2 2 9 9 11 2 10 3 6 1 11 3 4 1 12 1 13 1 /// ENTRY C11407 Compound NAME (3R)-3-Isopropenyl-6-oxoheptanoyl-CoA FORMULA C31H50N7O18P3S EXACT_MASS 933.2146 MOL_WEIGHT 933.75 REACTION R06396 R06515 PATHWAY map00903 Limonene degradation map01120 Microbial metabolism in diverse environments map01220 Degradation of aromatic compounds ENZYME 6.2.1.- BRITE Lipids [BR:br08002] FA Fatty acyls FA07 Fatty esters FA0705 Fatty acyl CoAs C11407 (3R)-3-Isopropenyl-6-oxoheptanoyl-CoA DBLINKS PubChem: 13581 LIPIDMAPS: LMFA07050114 NIKKAJI: J2.774.322F ATOM 60 1 S2a S 13.6500 -20.5800 2 C1b C 14.8400 -19.8800 3 C1b C 16.1000 -20.5800 4 N1b N 17.2900 -19.8800 5 C5a C 18.4800 -20.5800 6 C1b C 19.7400 -19.8800 7 C1b C 20.9300 -20.5800 8 N1b N 22.1200 -19.8800 9 C5a C 23.3800 -20.5800 10 C1c C 24.5700 -19.8800 11 C1d C 25.7600 -20.5800 12 C1b C 26.9500 -19.8800 13 O2b O 28.2100 -20.5800 14 O5a O 18.4800 -21.9800 15 O5a O 23.3800 -21.9800 16 O1a O 24.5700 -18.4800 17 C1a C 25.7600 -19.1800 18 C1a C 25.7600 -21.9800 19 P1b P 29.6100 -20.5800 20 O1c O 31.0100 -20.5800 21 O1c O 29.6100 -21.9800 22 C1y C 23.1000 -15.6100 23 C1y C 24.5000 -15.6100 24 C1y C 24.9200 -14.2800 25 O2x O 23.8000 -13.4400 26 C1y C 22.6800 -14.2800 27 C1b C 26.2500 -13.8600 28 O1a O 22.2600 -16.7300 29 O2b O 25.3400 -16.7300 30 P1b P 26.7400 -16.7300 31 O1c O 26.7400 -15.3300 32 O1c O 28.1400 -16.7300 33 O1c O 26.7400 -18.1300 34 C8y C 18.5500 -12.4600 35 C8y C 18.5500 -13.8600 36 N4y N 21.0000 -13.8600 37 C8x C 21.0000 -12.4600 38 N5x N 19.7400 -11.7600 39 C8y C 17.3600 -11.7600 40 N5x N 16.1000 -12.4600 41 C8x C 16.1000 -13.8600 42 N5x N 17.3600 -14.5600 43 N1a N 17.3600 -10.3600 44 O2b O 28.2100 -14.2800 45 P1b P 29.6100 -14.2800 46 O1c O 29.6100 -12.8800 47 O1c O 31.0100 -14.2800 48 O2c O 29.6100 -17.5000 49 C5a C 10.3600 -22.7500 50 C1a C 10.3600 -24.0800 51 O5a O 11.5500 -22.0500 52 C1b C 9.1700 -22.0500 53 C1b C 9.1700 -20.6500 54 C1c C 10.3600 -19.9500 55 C2c C 10.3600 -18.5500 56 C1a C 8.9600 -17.7800 57 C2a C 11.4800 -17.7100 58 C5a C 12.6000 -19.9500 59 C1b C 11.4800 -20.5800 60 O5a O 12.6000 -18.7600 BOND 62 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 55 56 1 52 55 57 2 53 52 49 1 54 49 50 1 55 49 51 2 56 52 53 1 57 53 54 1 58 54 55 1 #Up 59 1 58 1 60 58 59 1 61 58 60 2 62 59 54 1 /// ENTRY C11404 Compound NAME (3R)-6-Hydroxy-3-isopropenyl-heptanoate FORMULA C10H18O3 EXACT_MASS 186.1256 MOL_WEIGHT 186.25 REACTION R06390 R06394 PATHWAY map00903 Limonene degradation map01120 Microbial metabolism in diverse environments map01220 Degradation of aromatic compounds ENZYME 3.1.1.83 DBLINKS PubChem: 13578 NIKKAJI: J2.774.313G ATOM 13 1 C1c C 26.6045 -16.1710 2 O1a O 27.7899 -15.4884 3 C1a C 25.4118 -15.4884 4 C1b C 25.4118 -16.8606 5 C1b C 25.4118 -18.2399 6 C1c C 26.6142 -18.9154 7 C1b C 27.8029 -18.2399 8 C6a C 27.8063 -16.8619 9 C2c C 26.6161 -20.2948 10 C1a C 25.4173 -20.9999 11 C2a C 27.8096 -20.9968 12 O6a O 29.0005 -16.1612 13 O6a O 29.2521 -17.6297 BOND 12 1 1 3 1 2 1 2 1 3 4 1 1 4 4 5 1 5 6 9 1 #Down 6 5 6 1 7 9 10 1 8 6 7 1 9 9 11 2 10 7 8 1 11 8 12 2 12 8 13 1 /// ENTRY C11405 Compound NAME (3R)-3-Isopropenyl-6-oxoheptanoate; (3R)-3-Isopropenyl-6-oxoheptanoic acid FORMULA C10H16O3 EXACT_MASS 184.1099 MOL_WEIGHT 184.23 REACTION R06394 R06396 R06515 R09392 PATHWAY map00903 Limonene degradation map01120 Microbial metabolism in diverse environments map01220 Degradation of aromatic compounds ENZYME 1.14.13.105 6.2.1.- BRITE Lipids [BR:br08002] FA Fatty acyls FA01 Fatty Acids and Conjugates FA0106 Oxo fatty acids C11405 (3R)-3-Isopropenyl-6-oxoheptanoic acid DBLINKS PubChem: 13579 LIPIDMAPS: LMFA01060179 NIKKAJI: J1.121.165H ATOM 13 1 C6a C 27.8984 -16.8123 2 O6a O 29.0515 -17.6092 3 C5a C 26.6901 -16.1140 4 C1a C 25.4736 -15.4088 5 O5a O 27.9066 -15.4088 6 C1b C 25.4736 -16.8123 7 C1b C 25.4736 -18.2088 8 C1c C 26.6862 -18.9071 9 C1b C 27.8984 -18.2088 10 O6a O 29.1078 -16.1140 11 C2c C 26.6879 -20.3036 12 C1a C 25.4792 -21.0034 13 C2a C 27.9051 -21.0003 BOND 12 1 1 2 1 2 3 4 1 3 3 5 2 4 6 7 1 5 7 8 1 6 1 10 2 7 8 9 1 8 8 11 1 #Down 9 9 1 1 10 11 12 1 11 11 13 2 12 6 3 1 /// ENTRY C11402 Compound NAME (4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone FORMULA C10H16O2 EXACT_MASS 168.1150 MOL_WEIGHT 168.23 REACTION R06386 R06390 PATHWAY map00903 Limonene degradation map01120 Microbial metabolism in diverse environments map01220 Degradation of aromatic compounds ENZYME 1.14.13.105 3.1.1.83 BRITE Lipids [BR:br08002] PR Prenol lipids PR01 Isoprenoids PR0102 C10 isoprenoids (monoterpenes) PR010209 Menthane monoterpenoids C11402 (4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone DBLINKS PubChem: 13576 LIPIDMAPS: LMPR0102090058 NIKKAJI: J2.774.301C ATOM 12 1 C1x C 22.8485 -17.7402 2 C1y C 23.7034 -16.6415 3 O7x O 25.1074 -16.6845 4 C1x C 23.1917 -19.1035 5 C7x C 26.0072 -17.6822 6 C1y C 24.4683 -19.6917 7 C1x C 25.7122 -19.0513 8 C1a C 23.0763 -15.3894 9 C2c C 24.4976 -21.0925 10 O6a O 27.3670 -17.3455 11 C1a C 23.2980 -21.8146 12 C2a C 25.7191 -21.7640 BOND 12 1 1 2 1 2 5 7 1 3 6 7 1 4 1 4 1 5 2 8 1 #Up 6 6 9 1 #Down 7 3 5 1 8 5 10 2 9 2 3 1 10 9 11 1 11 4 6 1 12 9 12 2 /// ENTRY C11403 Compound NAME (3S,6R)-6-Isopropenyl-3-methyl-2-oxo-oxepanone FORMULA C10H16O2 EXACT_MASS 168.1150 MOL_WEIGHT 168.23 REACTION R06388 R06391 PATHWAY map00903 Limonene degradation ENZYME 1.14.13.105 3.1.1.83 DBLINKS PubChem: 13577 NIKKAJI: J2.490.914J ATOM 12 1 C1y C 24.3492 -16.6778 2 C7x C 25.7432 -16.6642 3 O7x O 26.6355 -17.7445 4 C1x C 23.4920 -17.7804 5 C1x C 26.3490 -19.1129 6 C1x C 23.8207 -19.1440 7 C1y C 25.0944 -19.7360 8 C1a C 23.7307 -15.4222 9 O6a O 26.3402 -15.3947 10 C2c C 25.1125 -21.1363 11 C1a C 23.9077 -21.8486 12 C2a C 26.3352 -21.8174 BOND 12 1 1 2 1 2 5 7 1 3 6 7 1 4 1 4 1 5 1 8 1 #Down 6 2 9 2 7 3 5 1 8 7 10 1 #Down 9 2 3 1 10 10 11 1 11 4 6 1 12 10 12 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 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 ///