ENTRY C19721 Compound NAME 5-Hydroxypyrrole-2-carboxylate FORMULA C5H5NO3 EXACT_MASS 127.0269 MOL_WEIGHT 127.10 REACTION R09586 ENZYME 1.14.13.130 DBLINKS PubChem: 135626188 ATOM 9 1 C8y C 18.5286 -18.1068 2 C8x C 18.9481 -19.4355 3 C8x C 20.3467 -19.4355 4 C8y C 20.7663 -18.1068 5 N4x N 19.6474 -17.2677 6 C6a C 21.9550 -17.4076 7 O6a O 23.2138 -18.1068 8 O6a O 21.9550 -16.0090 9 O1a O 17.2218 -17.6875 BOND 9 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 1 5 1 6 4 6 1 7 6 7 1 8 6 8 2 9 1 9 1 /// ENTRY C19720 Compound NAME N6-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl)-D-lysine FORMULA C34H55N7O24P2 EXACT_MASS 1007.2774 MOL_WEIGHT 1007.78 REACTION R09596 ENZYME 6.3.2.37 DBLINKS PubChem: 135626187 ChEBI: 83942 ATOM 67 1 C1y C 36.8200 -16.6600 2 C1y C 36.8200 -18.0600 3 O2x O 35.6300 -15.9600 4 O2b O 38.0100 -15.9600 5 C1y C 35.6300 -18.7600 6 N1b N 38.0100 -18.7600 7 C1y C 34.4400 -16.6600 8 P1b P 39.4100 -15.9600 9 C1y C 34.4400 -18.0600 10 O2a O 35.6300 -20.1600 11 C5a C 38.0100 -20.1600 12 C1b C 33.1800 -15.9600 13 O2c O 40.8100 -15.9600 14 O1c O 39.4100 -14.5600 15 O1c O 39.4100 -17.3600 16 O1a O 33.1800 -18.7600 17 C1c C 34.3700 -20.8600 18 C1a C 36.8200 -20.8600 19 O5a O 39.2700 -20.8600 20 O1a O 33.1800 -14.5600 21 P1b P 42.2100 -15.9600 22 C5a C 34.3700 -22.2600 23 C1a C 33.1800 -20.1600 24 O2b O 43.6100 -15.9600 25 O1c O 42.2100 -14.5600 26 O1c O 42.2100 -17.3600 27 N1b N 33.1800 -22.9600 28 O5a O 35.6300 -22.9600 29 C1b C 43.9600 -17.2900 30 C1c C 31.9900 -22.1900 31 C1y C 45.2200 -17.9900 32 C5a C 30.8000 -22.8900 33 C1a C 31.9900 -20.8600 34 O2x O 46.3400 -17.1500 35 C1y C 45.6400 -19.3200 36 N1b N 29.5400 -22.1900 37 O5a O 30.8000 -24.2900 38 C1y C 47.4600 -17.9900 39 C1y C 47.0400 -19.3200 40 O1a O 44.9400 -20.5100 41 C1c C 28.3500 -22.8900 42 N4y N 48.7900 -17.0800 43 O1a O 47.6700 -20.5100 44 C1b C 27.1600 -22.1900 45 C6a C 28.3500 -24.2900 46 C8y C 50.0500 -16.3100 47 C8x C 47.6000 -16.3100 48 C1b C 25.9000 -22.8900 49 O6a O 27.0900 -24.9900 50 O6a O 29.5400 -24.9900 51 N4x N 50.0500 -14.9800 52 O5x O 51.2400 -17.0100 53 C8x C 47.6000 -14.9800 54 C5a C 24.7100 -22.1900 55 C8y C 48.7900 -14.2100 56 N1b N 23.5200 -22.8900 57 O5a O 24.7100 -20.7900 58 O5x O 48.7900 -12.8100 59 C1b C 22.3076 -22.1900 60 C1b C 21.0951 -22.8900 61 C1b C 19.8827 -22.1900 62 C1b C 18.6703 -22.8900 63 C1c C 17.4578 -22.1900 64 C6a C 16.2454 -22.8900 65 O6a O 15.0330 -22.1900 66 N1a N 17.4578 -20.7903 67 O6a O 16.2454 -24.2900 BOND 69 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 5 9 1 9 5 10 1 #Up 10 6 11 1 11 7 12 1 #Up 12 8 13 1 13 8 14 1 14 8 15 2 15 9 16 1 #Down 16 10 17 1 17 11 18 1 18 11 19 2 19 12 20 1 20 13 21 1 21 17 22 1 22 17 23 1 #Up 23 21 24 1 24 21 25 1 25 21 26 2 26 22 27 1 27 22 28 2 28 24 29 1 29 30 27 1 #Down 30 31 29 1 #Up 31 30 32 1 32 30 33 1 33 31 34 1 34 31 35 1 35 32 36 1 36 32 37 2 37 34 38 1 38 35 39 1 39 35 40 1 #Down 40 41 36 1 #Up 41 38 42 1 #Up 42 39 43 1 #Down 43 41 44 1 44 41 45 1 45 42 46 1 46 42 47 1 47 44 48 1 48 45 49 1 49 45 50 2 50 46 51 1 51 46 52 2 52 47 53 2 53 48 54 1 54 51 55 1 55 54 56 1 56 54 57 2 57 55 58 2 58 7 9 1 59 38 39 1 60 53 55 1 61 56 59 1 62 59 60 1 63 60 61 1 64 61 62 1 65 62 63 1 66 63 64 1 67 64 65 1 68 63 66 1 #Down 69 64 67 2 /// ENTRY C03169 Compound NAME Pyrimidine nucleoside; N-D-Ribosylpyrimidine FORMULA C9H13N2O4 EXACT_MASS 213.0875 MOL_WEIGHT 213.21 COMMENT Generic compound in reaction hierarchy REACTION R02172 R02298 ENZYME 2.4.2.2 3.2.2.8 DBLINKS PubChem: 6052 ChEBI: 177439 26440 NIKKAJI: J2.740.869I ATOM 15 1 C1y C 28.0413 -22.4649 2 N5y N 28.8527 -20.6670 #+ 3 O2x O 26.9323 -21.6710 4 C1y C 27.6151 -23.7607 5 C8x C 30.0434 -19.9782 6 C8x C 27.6794 -19.9782 7 C1y C 25.8465 -22.4649 8 C1y C 26.2551 -23.7607 9 O1a O 28.4207 -24.8522 10 C8x C 30.0434 -18.6006 11 N5x N 27.6794 -18.6006 12 C1b C 24.5565 -22.0386 13 O1a O 25.4496 -24.8522 14 C8x C 28.8527 -17.9294 15 O1a O 24.2763 -20.7137 BOND 16 1 1 2 1 #Up 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 2 6 3 7 1 7 4 8 1 8 4 9 1 #Down 9 5 10 2 10 6 11 1 11 7 12 1 #Up 12 8 13 1 #Down 13 10 14 1 14 12 15 1 15 7 8 1 16 11 14 2 /// ENTRY C03166 Compound NAME Phosphoguanidinoacetate; Guanidinoacetate phosphate FORMULA C3H8N3O5P EXACT_MASS 197.0202 MOL_WEIGHT 197.09 REACTION R02575 PATHWAY map00330 Arginine and proline metabolism map01100 Metabolic pathways ENZYME 2.7.3.1 DBLINKS PubChem: 6049 ChEBI: 16034 NIKKAJI: J2.740.866D ATOM 12 1 N1b N 20.4400 -21.4900 2 C2c C 21.6524 -22.1900 3 N1b N 22.8649 -21.4900 4 C1b C 24.0773 -22.1900 5 C6a C 25.2897 -21.4900 6 O6a O 26.5022 -22.1900 7 P1b P 19.0400 -21.4900 8 O1c O 17.6400 -21.4900 9 O1c O 19.0400 -20.0900 10 O1c O 19.0400 -22.8900 11 N2a N 21.6524 -23.5898 12 O6a O 25.2897 -20.0901 BOND 11 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 7 1 7 7 8 1 8 7 9 2 9 7 10 1 10 2 11 2 11 5 12 2 /// ENTRY C03167 Compound NAME Phosphonoacetaldehyde; 2-Phosphonoacetaldehyde; 2-Oxoethylphosphonate FORMULA C2H5O4P EXACT_MASS 123.9925 MOL_WEIGHT 124.03 REACTION R00747 R04053 R04152 R04251 R08861 R08883 R08884 R08885 R08886 R09478 R13194 R13195 R13384 R13389 R13438 PATHWAY map00440 Phosphonate and phosphinate metabolism map00998 Biosynthesis of various antibiotics map01100 Metabolic pathways map01110 Biosynthesis of secondary metabolites map01120 Microbial metabolism in diverse environments MODULE M00903 Fosfomycin biosynthesis, phosphoenolpyruvate => fosfomycin ENZYME 1.1.1.309 1.2.1.- 1.5.3.27 1.5.99.16 2.6.1.37 3.11.1.1 4.1.1.82 4.3.1.33 DBLINKS CAS: 16051-76-6 PubChem: 6050 ChEBI: 18124 KNApSAcK: C00000799 PDB-CCD: POA NIKKAJI: J431.380A ATOM 7 1 C1b C 28.0033 -20.2829 2 C4a C 29.1666 -19.6084 3 P1b P 26.8362 -19.6120 4 O1c O 25.6673 -18.9372 5 O1c O 25.9600 -20.9164 6 O1c O 27.5099 -18.3077 7 O4a O 30.3941 -20.3143 BOND 6 1 1 2 1 2 1 3 1 3 3 4 1 4 3 5 1 5 3 6 2 6 2 7 2 /// ENTRY C03164 Compound NAME Phenanthrene-3,4-diol; 3,4-Dihydroxyphenanthrene FORMULA C14H10O2 EXACT_MASS 210.0681 MOL_WEIGHT 210.23 REACTION R04151 R05650 R09166 PATHWAY map00624 Polycyclic aromatic hydrocarbon degradation map01100 Metabolic pathways map01120 Microbial metabolism in diverse environments map01220 Degradation of aromatic compounds ENZYME 1.3.1.49 1.3.-.- 1.13.11.- DBLINKS PubChem: 6048 ChEBI: 16760 NIKKAJI: J135.088I ATOM 16 1 C8y C 25.5507 -12.7687 2 C8y C 24.3946 -13.5826 3 C8y C 26.8677 -13.4915 4 C8y C 25.5513 -11.4240 5 C8y C 24.3939 -14.9273 6 C8x C 23.1475 -12.8599 7 C8x C 26.8770 -14.8721 8 C8x C 28.0096 -12.8095 9 C8y C 26.8133 -10.6702 10 O1a O 24.4002 -10.7255 11 C8x C 25.6751 -15.5900 12 C8x C 23.2620 -15.6452 13 C8x C 22.0057 -13.5419 14 C8x C 28.0245 -11.3329 15 O1a O 26.8140 -9.3256 16 C8x C 21.9808 -14.9826 BOND 18 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 3 8 1 8 4 9 2 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 2 13 8 14 2 14 9 15 1 15 12 16 2 16 7 11 2 17 9 14 1 18 13 16 1 /// ENTRY C03162 Compound NAME Oxidized plastocyanin REACTION R03817 R08409 R09542 MODULE M00162 Cytochrome b6f complex M00163 Photosystem I ENZYME 1.97.1.12 7.1.1.6 DBLINKS PubChem: 6047 /// ENTRY C03160 Compound NAME 2-Succinylbenzoyl-CoA; o-Succinylbenzoyl-CoA; Succinylbenzoyl-CoA; 4-(2-Carboxyphenyl)-4-oxobutanoyl-CoA FORMULA C32H44N7O20P3S EXACT_MASS 971.1575 MOL_WEIGHT 971.71 COMMENT previously considered that the location of CoA was on the aromatic carboxyl group REACTION R04030 R04150 R05455 R07263 PATHWAY map00130 Ubiquinone and other terpenoid-quinone biosynthesis map01100 Metabolic pathways map01110 Biosynthesis of secondary metabolites map01240 Biosynthesis of cofactors MODULE M00116 Menaquinone biosynthesis, chorismate (+ polyprenyl-PP) => menaquinol M00932 Phylloquinone biosynthesis, chorismate (+ phytyl-PP) => phylloquinol ENZYME 4.1.3.36 6.2.1.26 DBLINKS PubChem: 6045 ChEBI: 15509 NIKKAJI: J1.968.559D ATOM 63 1 C1b C 31.5000 -33.5300 2 C5a C 32.7600 -32.8300 3 S2a S 33.9500 -33.5300 4 C1b C 35.1400 -32.8300 5 C1b C 36.4000 -33.5300 6 N1b N 37.5900 -32.8300 7 C5a C 38.7800 -33.5300 8 C1b C 40.0400 -32.8300 9 C1b C 41.2300 -33.5300 10 N1b N 42.4200 -32.8300 11 C5a C 43.6800 -33.5300 12 C1c C 44.8700 -32.8300 13 C1d C 46.0600 -33.5300 14 C1b C 47.2500 -32.8300 15 O2b O 48.5100 -33.5300 16 O5a O 32.7600 -31.4300 17 O5a O 38.7800 -34.9300 18 O5a O 43.6800 -34.9300 19 O1a O 44.8700 -31.4300 20 C1a C 46.0600 -32.1300 21 C1a C 46.0600 -34.9300 22 P1b P 49.9100 -33.5300 23 O1c O 51.3100 -33.5300 24 O1c O 49.9100 -34.9300 25 C1y C 43.4000 -28.5600 26 C1y C 44.8000 -28.5600 27 C1y C 45.2200 -27.2300 28 O2x O 44.1000 -26.3900 29 C1y C 42.9800 -27.2300 30 C1b C 46.5500 -26.8100 31 O1a O 42.5600 -29.6800 32 O2b O 45.6400 -29.6800 33 P1b P 47.0400 -29.6800 34 O1c O 47.0400 -28.2800 35 O1c O 48.4400 -29.6800 36 O1c O 47.0400 -31.0800 37 C8y C 38.8500 -25.4100 38 C8y C 38.8500 -26.8100 39 N4y N 41.3000 -26.8100 40 C8x C 41.3000 -25.4100 41 N5x N 40.0400 -24.7100 42 C8y C 37.6600 -24.7100 43 N5x N 36.4000 -25.4100 44 C8x C 36.4000 -26.8100 45 N5x N 37.6600 -27.5100 46 N1a N 37.6600 -23.3100 47 O2b O 48.5100 -27.2300 48 P1b P 49.9100 -27.2300 49 O1c O 49.9100 -25.8300 50 O1c O 51.3100 -27.2300 51 O2c O 49.9100 -30.4500 52 C1b C 30.3100 -32.8300 53 C5a C 29.1200 -33.5300 54 C8y C 27.9300 -32.8300 55 O5a O 29.1200 -34.9300 56 C8x C 26.7400 -33.5300 57 C8x C 25.4800 -32.8300 58 C8x C 25.4800 -31.4300 59 C8x C 26.6700 -30.7300 60 C8y C 27.9300 -31.4300 61 C6a C 29.1200 -30.7300 62 O6a O 30.3100 -31.4300 63 O6a O 29.1200 -29.3300 BOND 66 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 14 15 1 15 2 16 2 16 7 17 2 17 11 18 2 18 12 19 1 #Down 19 13 20 1 20 13 21 1 21 15 22 1 22 22 23 2 23 22 24 1 24 25 26 1 25 26 27 1 26 27 28 1 27 28 29 1 28 25 29 1 29 27 30 1 #Down 30 25 31 1 #Up 31 26 32 1 #Up 32 32 33 1 33 33 34 1 34 33 35 1 35 33 36 2 36 37 38 2 37 38 39 1 38 39 40 1 39 40 41 2 40 37 41 1 41 37 42 1 42 42 43 2 43 43 44 1 44 44 45 2 45 38 45 1 46 42 46 1 47 29 39 1 #Down 48 30 47 1 49 47 48 1 50 48 49 1 51 48 50 2 52 48 51 1 53 22 51 1 54 1 52 1 55 52 53 1 56 53 54 1 57 53 55 2 58 54 56 2 59 56 57 1 60 57 58 2 61 58 59 1 62 59 60 2 63 54 60 1 64 60 61 1 65 61 62 1 66 61 63 2 /// ENTRY C03161 Compound NAME [Oxidized NADPH---hemoprotein reductase]; Oxidized flavoprotein COMMENT Generic compound in reaction hierarchy REACTION R00311 R00730 R01295 R01348 R01463 R01840 R01842 R02130 R02131 R02211 R02213 R02253 R02351 R02442 R02443 R02468 R02469 R02470 R02501 R02503 R02708 R02838 R02874 R03006 R03087 R03124 R03125 R03326 R03452 R03555 R03556 R03611 R03615 R03629 R03639 R03697 R03783 R03784 R03833 R03834 R03842 R03849 R03866 R04121 R04122 R04342 R04366 R04400 R04460 R04675 R04690 R04694 R04696 R04699 R04700 R04702 R04708 R04759 R04761 R04826 R04852 R04853 R04902 R05210 R05215 R05259 R05487 R05640 R05727 R05728 R05731 R05732 R05828 R05829 R05832 R05833 R05849 R05855 R05877 R06119 R06291 R06292 R06293 R06294 R06295 R06296 R06297 R06306 R06308 R06309 R06351 R06354 R06537 R06538 R06560 R06561 R06582 R06606 R06607 R07041 R07046 R07195 R07196 R07197 R07198 R07202 R07203 R07204 R07205 R07206 R07207 R07208 R07209 R07356 R07357 R07369 R07370 R07371 R07372 R07403 R07421 R07422 R07423 R07445 R07446 R07450 R07451 R07452 R07453 R07454 R07455 R07457 R07458 R07471 R07531 R07715 R07745 R07746 R07776 R07777 R07778 R07786 R07787 R07791 R07792 R07850 R08002 R08032 R08053 R08054 R08055 R08066 R08068 R08148 R08160 R08173 R08207 R08225 R08257 R08264 R08265 R08390 R08392 R08440 R08517 R08518 R08551 R08652 R08663 R08665 R08666 R08670 R08672 R08673 R08674 R08675 R08785 R08790 R08815 R08840 R08841 R08922 R08923 R08961 R08997 R09002 R09042 R09122 R09403 R09451 R09452 R09548 R09549 R09573 R09575 R09576 R09577 R09578 R09579 R09580 R09583 R09584 R09602 R09604 R09605 R09815 R09816 R09817 R09861 R09862 R09863 R09864 R09865 R09866 R09868 R09921 R09922 R09923 R09924 R09925 R09934 R10023 R10024 R10025 R10026 R10027 R10028 R10031 R10032 R10066 R10067 R10069 R10073 R10076 R10077 R10258 R10260 R10313 R10314 R10315 R10316 R10317 R10318 R10319 R10320 R10321 R10414 R10416 R10511 R10515 R10540 R10562 R10591 R10669 R10671 R10682 R10683 R10684 R10728 R10791 R10793 R10794 R10795 R10921 R10922 R10923 R10924 R10925 R10999 R11000 R11054 R11055 R11211 R11212 R11222 R11405 R11482 R11483 R11597 R11598 R11640 R11642 R11646 R11647 R11648 R11650 R11651 R11656 R11657 R11658 R11687 R11688 R11690 R11732 R11733 R11734 R11735 R11737 R11738 R11806 R11807 R11808 R11809 R11810 R11811 R11813 R11814 R11815 R11949 R11951 R11973 R11974 R11975 R11976 R11977 R11978 R11979 R11980 R11981 R11982 R11983 R11984 R11985 R11986 R11987 R11988 R11989 R11990 R12007 R12008 R12009 R12010 R12058 R12068 R12069 R12070 R12071 R12072 R12118 R12119 R12120 R12121 R12122 R12123 R12128 R12129 R12130 R12131 R12153 R12154 R12181 R12182 R12183 R12184 R12218 R12223 R12224 R12225 R12226 R12227 R12228 R12229 R12230 R12231 R12232 R12253 R12266 R12267 R12270 R12273 R12275 R12276 R12277 R12278 R12279 R12282 R12301 R12367 R12418 R12441 R12442 R12444 R12445 R12446 R12448 R12550 R12652 R12659 R12714 R12831 R12832 R12833 R12834 R12846 R12847 R12858 R12945 R12954 R12965 R13018 R13019 R13020 R13117 R13118 R13120 R13212 R13213 R13218 R13290 R13332 R13338 R13340 R13342 R13378 R13381 R13460 R13493 R13494 R13495 R13503 R13546 ENZYME 1.6.2.4 1.14.14.1 1.14.14.14 1.14.14.16 1.14.14.17 1.14.14.18 1.14.14.19 1.14.14.23 1.14.14.24 1.14.14.25 1.14.14.26 1.14.14.29 1.14.14.31 1.14.14.32 1.14.14.36 1.14.14.37 1.14.14.38 1.14.14.39 1.14.14.40 1.14.14.41 1.14.14.42 1.14.14.43 1.14.14.44 1.14.14.45 1.14.14.48 1.14.14.49 1.14.14.50 1.14.14.51 1.14.14.52 1.14.14.53 1.14.14.54 1.14.14.55 1.14.14.56 1.14.14.57 1.14.14.58 1.14.14.59 1.14.14.60 1.14.14.61 1.14.14.62 1.14.14.63 1.14.14.64 1.14.14.65 1.14.14.66 1.14.14.67 1.14.14.68 1.14.14.69 1.14.14.70 1.14.14.71 1.14.14.72 1.14.14.73 1.14.14.74 1.14.14.75 1.14.14.76 1.14.14.77 1.14.14.78 1.14.14.79 1.14.14.80 1.14.14.81 1.14.14.82 1.14.14.83 1.14.14.84 1.14.14.85 1.14.14.86 1.14.14.87 1.14.14.88 1.14.14.89 1.14.14.90 1.14.14.91 1.14.14.92 1.14.14.93 1.14.14.94 1.14.14.95 1.14.14.96 1.14.14.97 1.14.14.98 1.14.14.99 1.14.14.100 1.14.14.101 1.14.14.102 1.14.14.103 1.14.14.104 1.14.14.105 1.14.14.106 1.14.14.107 1.14.14.109 1.14.14.110 1.14.14.111 1.14.14.112 1.14.14.113 1.14.14.114 1.14.14.115 1.14.14.116 1.14.14.117 1.14.14.118 1.14.14.119 1.14.14.120 1.14.14.121 1.14.14.122 1.14.14.123 1.14.14.124 1.14.14.125 1.14.14.126 1.14.14.127 1.14.14.128 1.14.14.129 1.14.14.130 1.14.14.131 1.14.14.132 1.14.14.134 1.14.14.135 1.14.14.136 1.14.14.137 1.14.14.138 1.14.14.139 1.14.14.141 1.14.14.142 1.14.14.143 1.14.14.144 1.14.14.145 1.14.14.146 1.14.14.147 1.14.14.148 1.14.14.149 1.14.14.150 1.14.14.151 1.14.14.152 1.14.14.153 1.14.14.154 1.14.14.156 1.14.14.157 1.14.14.158 1.14.14.159 1.14.14.160 1.14.14.161 1.14.14.162 1.14.14.163 1.14.14.164 1.14.14.165 1.14.14.166 1.14.14.167 1.14.14.168 1.14.14.169 1.14.14.170 1.14.14.171 1.14.14.174 1.14.14.175 1.14.14.176 1.14.14.177 1.14.14.178 1.14.14.179 1.14.14.180 1.14.14.182 1.14.14.183 1.14.14.184 1.14.14.185 1.14.14.186 1.14.14.187 1.14.14.188 1.14.14.189 1.14.14.190 1.14.14.191 1.14.14.192 1.14.14.193 1.14.14.194 1.14.14.195 1.14.14.- 1.14.19.50 1.14.19.51 1.14.19.52 1.14.19.54 1.14.19.62 1.14.19.63 1.14.19.64 1.14.19.65 1.14.19.66 1.14.19.67 1.14.19.68 1.14.19.71 1.14.19.72 1.14.19.73 1.14.19.74 1.14.19.76 1.14.19.79 1.14.19.80 1.14.19.81 1.14.19.- 1.14.-.- 2.5.1.17 2.5.1.154 DBLINKS PubChem: 6046 /// 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 ///