ENTRY C04316 Compound NAME (1-Hydroxycyclohexan-1-yl)acetyl-CoA FORMULA C29H48N7O18P3S EXACT_MASS 907.1989 MOL_WEIGHT 907.72 REACTION R02232 ENZYME 4.1.3.35 BRITE Lipids [BR:br08002] FA Fatty acyls FA07 Fatty esters FA0705 Fatty acyl CoAs C04316 (1-Hydroxycyclohexan-1-yl)acetyl-CoA DBLINKS PubChem: 6974 ChEBI: 15448 LIPIDMAPS: LMFA07050100 NIKKAJI: J2.749.664D ATOM 58 1 C1b C 12.6924 -19.8800 2 C5a C 13.9049 -19.1800 3 S2a S 15.1173 -19.8800 4 C1b C 16.3297 -19.1800 5 C1b C 17.5422 -19.8800 6 N1b N 18.7546 -19.1800 7 C5a C 19.9670 -19.8800 8 C1b C 21.1795 -19.1800 9 C1b C 22.3919 -19.8800 10 N1b N 23.6044 -19.1800 11 C5a C 24.8168 -19.8800 12 C1c C 26.0292 -19.1800 13 C1d C 27.2417 -19.8800 14 C1b C 28.4541 -19.1800 15 O2b O 29.6665 -19.8800 16 O5a O 13.9049 -17.7802 17 O5a O 19.9670 -21.2799 18 O5a O 24.8168 -21.2796 19 O1a O 26.0292 -17.7800 20 C1a C 27.2417 -18.4800 21 C1a C 27.2417 -21.2800 22 P1b P 31.0665 -19.8800 23 O1c O 32.4665 -19.8800 24 O1c O 31.0665 -21.2800 25 C1y C 24.5700 -14.9100 26 C1y C 25.9700 -14.9100 27 C1y C 26.4026 -13.5785 28 O2x O 25.2700 -12.7556 29 C1y C 24.1374 -13.5785 30 C1b C 27.7222 -13.1497 31 O1a O 23.7471 -16.0426 32 O2b O 26.7929 -16.0426 33 P1b P 28.1929 -16.0426 34 O1c O 28.1929 -14.6426 35 O1c O 29.5929 -16.0426 36 O1c O 28.1929 -17.4426 37 C8y C 20.0200 -11.7600 38 C8y C 20.0200 -13.1600 39 N4y N 22.4449 -13.1600 40 C8x C 22.4449 -11.7600 41 N5x N 21.2324 -11.0600 42 C8y C 18.8076 -11.0600 43 N5x N 17.5951 -11.7600 44 C8x C 17.5951 -13.1600 45 N5x N 18.8076 -13.8600 46 N1a N 18.8076 -9.6602 47 O2b O 29.7045 -13.5820 48 P1b P 31.1045 -13.5820 49 O1c O 31.1045 -12.1820 50 O1c O 32.5045 -13.5820 51 O2c O 31.1045 -16.8020 52 C1z C 11.4633 -19.1702 53 O1a O 10.2592 -19.8653 54 C1x C 12.6839 -18.4655 55 C1x C 12.6839 -17.0655 56 C1x C 11.4715 -16.3654 57 C1x C 10.2509 -17.0701 58 C1x C 10.2509 -18.4701 BOND 61 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 52 54 1 57 54 55 1 58 55 56 1 59 56 57 1 60 57 58 1 61 52 58 1 /// ENTRY C15989 Compound NAME (9S,10S)-10-Hydroxy-9-(phosphonooxy)octadecanoate FORMULA C18H37O7P EXACT_MASS 396.2277 MOL_WEIGHT 396.46 REACTION R07582 ENZYME 3.1.3.76 BRITE Lipids [BR:br08002] FA Fatty acyls FA00 Other Fatty Acyls C15989 (9S,10S)-10-Hydroxy-9-(phosphonooxy)octadecanoic acid DBLINKS PubChem: 47205302 ChEBI: 49253 LIPIDMAPS: LMFA00000008 NIKKAJI: J1.887.679E ATOM 26 1 C1c C 21.9468 -18.6875 2 C1c C 23.1631 -19.3814 3 C1b C 20.7309 -19.3814 4 O2b O 21.9468 -17.2810 5 C1b C 24.3792 -18.6875 6 O1a O 23.1631 -20.7879 7 C1b C 19.5148 -18.6875 8 C1b C 25.5951 -19.3814 9 C1b C 18.2989 -19.3814 10 C1b C 26.7989 -18.6875 11 C1b C 17.0890 -18.6875 12 C1b C 28.0149 -19.3814 13 C1b C 15.8729 -19.3814 14 C1b C 29.2310 -18.6875 15 C1b C 14.6630 -18.6875 16 C1b C 30.4471 -19.3814 17 C1b C 13.4469 -19.3814 18 C1b C 31.6693 -18.6875 19 C6a C 12.2247 -18.6875 20 C1a C 32.8792 -19.3814 21 O6a O 11.0148 -19.3814 22 O6a O 12.2247 -17.2810 23 P1b P 21.9468 -15.8810 24 O1c O 21.9468 -14.4810 25 O1c O 20.5468 -15.8810 26 O1c O 23.3468 -15.8810 BOND 25 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 5 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 13 1 13 12 14 1 14 13 15 1 15 14 16 1 16 15 17 1 17 16 18 1 18 17 19 1 19 18 20 1 20 19 21 1 21 19 22 2 22 4 23 1 23 23 24 1 24 23 25 2 25 23 26 1 /// ENTRY C15988 Compound NAME (9S,10S)-9,10-Dihydroxyoctadecanoate FORMULA C18H36O4 EXACT_MASS 316.2614 MOL_WEIGHT 316.48 REACTION R07582 ENZYME 3.1.3.76 BRITE Lipids [BR:br08002] FA Fatty acyls FA02 Octadecanoids FA0200 Other Octadecanoids C15988 (9S,10S)-9,10-Dihydroxyoctadecanoic acid DBLINKS PubChem: 47205301 ChEBI: 49254 LIPIDMAPS: LMFA02000238 NIKKAJI: J612.389I ATOM 22 1 C1c C 21.9468 -18.6875 2 C1c C 23.1631 -19.3814 3 C1b C 20.7309 -19.3814 4 O1a O 21.9468 -17.2810 5 C1b C 24.3792 -18.6875 6 O1a O 23.1631 -20.7879 7 C1b C 19.5148 -18.6875 8 C1b C 25.5951 -19.3814 9 C1b C 18.2989 -19.3814 10 C1b C 26.7989 -18.6875 11 C1b C 17.0890 -18.6875 12 C1b C 28.0149 -19.3814 13 C1b C 15.8729 -19.3814 14 C1b C 29.2310 -18.6875 15 C1b C 14.6630 -18.6875 16 C1b C 30.4471 -19.3814 17 C1b C 13.4469 -19.3814 18 C1b C 31.6693 -18.6875 19 C6a C 12.2247 -18.6875 20 C1a C 32.8792 -19.3814 21 O6a O 11.0148 -19.3814 22 O6a O 12.2247 -17.2810 BOND 21 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 5 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 13 1 13 12 14 1 14 13 15 1 15 14 16 1 16 15 17 1 17 16 18 1 18 17 19 1 19 18 20 1 20 19 21 1 21 19 22 2 /// ENTRY C22264 Compound NAME (L-Arginyl)adenylate; L-Arginyl-AMP; L-Arginyl-adenylate FORMULA C16H26N9O8P EXACT_MASS 503.1642 MOL_WEIGHT 503.41 REACTION R12572 R12574 ENZYME 6.2.1.63 DBLINKS PubChem: 405226439 ChEBI: 229719 ATOM 34 1 C1b C 13.0900 -10.7800 2 C1b C 11.8300 -11.4800 3 C1c C 14.2800 -11.4100 4 C1b C 10.6400 -10.7800 5 C7a C 15.4700 -10.7100 6 N1a N 14.2800 -12.8100 7 N1b N 9.4500 -11.4800 8 O6a O 15.4700 -9.3100 9 C2c C 8.1900 -10.8500 10 N1a N 7.0000 -11.5500 11 N2a N 8.1900 -9.3800 12 N4y N 25.8300 -10.6400 13 C8y C 26.8800 -11.3400 14 C1y C 24.5000 -11.0600 15 C8x C 26.3200 -9.2400 16 C8y C 28.1400 -10.4300 17 N5x N 27.0200 -12.8100 18 O2x O 23.3800 -10.1500 19 C1y C 24.0800 -12.3200 20 N5x N 27.7200 -9.2400 21 C8y C 29.4000 -10.9900 22 C8x C 28.3500 -13.3700 23 C1y C 22.2600 -10.9900 24 C1y C 22.6800 -12.3200 25 O1a O 24.7800 -13.4400 26 N5x N 29.5400 -12.4600 27 N1a N 30.4500 -10.1500 28 C1b C 20.9300 -10.5700 29 O1a O 22.2600 -13.5800 30 O2b O 19.8800 -11.4800 31 P1b P 18.4800 -11.4800 32 O1c O 18.4800 -12.8800 33 O7a O 17.1500 -11.4800 34 O1c O 18.4800 -10.0800 BOND 36 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 1 #Up 6 4 7 1 7 5 8 2 8 7 9 1 9 9 10 1 10 9 11 2 11 12 13 1 12 14 12 1 #Up 13 12 15 1 14 13 16 2 15 13 17 1 16 14 18 1 17 14 19 1 18 15 20 2 19 16 21 1 20 17 22 2 21 18 23 1 22 19 24 1 23 19 25 1 #Down 24 21 26 2 25 21 27 1 26 23 28 1 #Up 27 24 29 1 #Down 28 28 30 1 29 30 31 1 30 31 32 1 31 31 33 1 32 31 34 2 33 16 20 1 34 22 26 1 35 23 24 1 36 5 33 1 /// ENTRY C22265 Compound NAME L-Arginyl-[pcp]; L-Arginyl-[peptidyl-carrier protein] FORMULA C6H13N4OSR COMMENT Generic compound in reaction hierarchy R = PCP (peptidyl carrier protein) REACTION R12573 R12574 ENZYME 6.2.1.63 DBLINKS PubChem: 405226440 ATOM 13 1 C1b C 19.8936 -15.8868 2 C1b C 18.6283 -16.5897 3 C1c C 21.0886 -16.5195 4 C1b C 17.4333 -15.8868 5 C5a C 22.2836 -15.8165 6 N1a N 21.0886 -17.9253 7 N1b N 16.2383 -16.5897 8 S2a S 23.4786 -16.4492 9 O5a O 22.2836 -14.4106 10 C2c C 14.9730 -15.9571 11 N1a N 13.7780 -16.6600 12 N2a N 14.9730 -14.4809 13 R R 24.8786 -16.4492 BOND 12 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 1 #Up 6 4 7 1 7 5 8 1 8 5 9 2 9 7 10 1 10 10 11 1 11 10 12 2 12 8 13 1 /// ENTRY C22266 Compound NAME 5-Methylaminomethyl-2-(S-geranyl)thiouridine in tRNA FORMULA C21H34N3O8PS(C5H8O6PR)n(C5H8O6PR)n COMMENT Generic compound in reaction hierarchy hypermodified uridine located in the wobble position of the anticodon (position 34) of tRNA REACTION R12581 R12582 ENZYME 2.9.1.3 DBLINKS PubChem: 405226441 ATOM 60 1 C1y C 9.5900 -28.3500 2 C1y C 10.9900 -28.3500 3 C1y C 11.4100 -27.0200 4 C1y C 10.2900 -26.1800 5 O2x O 9.1700 -27.0200 6 O2b O 11.9700 -29.3300 7 C1b C 8.4000 -29.0500 8 R R 9.5900 -24.9900 9 O2b O 7.0000 -29.0500 10 P1b P 5.6000 -29.0500 11 O1c O 5.6000 -30.4500 12 O1c O 5.6000 -27.6500 13 O1c O 4.2000 -29.0500 14 C1y C 18.9000 -28.6300 15 C1y C 20.3000 -28.6300 16 C1y C 20.7200 -27.3000 17 C1y C 19.6000 -26.4600 18 O2x O 18.4800 -27.3000 19 O2b O 21.0700 -29.4700 20 C1b C 17.7100 -29.3300 21 O2b O 16.3100 -29.3300 22 P1b P 14.9100 -29.3300 23 O1c O 14.9100 -30.7300 24 O1c O 14.9100 -27.9300 25 C1y C 27.5800 -28.7700 26 C1y C 28.9800 -28.7700 27 C1y C 29.4000 -27.4400 28 C1y C 28.2800 -26.6000 29 O2x O 27.1600 -27.4400 30 O1a O 29.9600 -29.7500 31 C1b C 26.3900 -29.4700 32 R R 27.5800 -25.4100 33 O2b O 24.9900 -29.4700 34 P1b P 23.5900 -29.4700 35 O1c O 23.5900 -30.8700 36 O1c O 23.5900 -28.0700 37 O1a O 12.3999 -26.0301 38 O1a O 21.7099 -26.3101 39 O1a O 30.3899 -26.4501 40 C8y C 17.7800 -21.7700 41 C8x C 17.7800 -23.1700 42 N4y N 18.9924 -23.8700 43 C8y C 20.2049 -23.1700 44 N5x N 20.2049 -21.7700 45 C8y C 18.9924 -21.0700 46 S2a S 21.4173 -23.8700 47 O5x O 18.9924 -19.6700 48 C1b C 16.5676 -21.0700 49 N1b N 15.3721 -21.7604 50 C1a C 14.1847 -21.0749 51 C1b C 22.6324 -23.1700 52 C2b C 23.8449 -23.8700 53 C2c C 25.0573 -23.1700 54 C1b C 26.2697 -23.8700 55 C1b C 27.4822 -23.1700 56 C2b C 28.6946 -23.8700 57 C2c C 29.9070 -23.1700 58 C1a C 31.1195 -23.8700 59 C1a C 25.0573 -21.7700 60 C1a C 29.9070 -21.7701 BOND 63 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 2 6 1 #Down 7 1 7 1 #Up 8 4 8 1 #Up 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 10 13 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 14 18 1 19 15 19 1 #Down 20 14 20 1 #Up 21 20 21 1 22 21 22 1 23 22 23 2 24 22 24 1 25 22 6 1 26 25 26 1 27 26 27 1 28 27 28 1 29 28 29 1 30 25 29 1 31 26 30 1 #Down 32 25 31 1 #Up 33 28 32 1 #Up 34 31 33 1 35 33 34 1 36 34 35 2 37 34 36 1 38 34 19 1 39 3 37 1 #Down 40 16 38 1 #Down 41 27 39 1 #Down 42 40 41 2 43 41 42 1 44 42 43 1 45 43 44 2 46 44 45 1 47 40 45 1 48 43 46 1 49 45 47 2 50 17 42 1 #Up 51 40 48 1 52 48 49 1 53 49 50 1 54 46 51 1 55 51 52 1 56 52 53 2 57 53 54 1 58 54 55 1 59 55 56 1 60 56 57 2 61 57 58 1 62 53 59 1 63 57 60 1 BRACKET 1 5.2500 -31.7100 5.2500 -24.3600 1 13.3700 -24.3600 13.3700 -31.7100 1 n ORIGINAL 1 1 2 3 4 5 6 7 8 9 10 11 12 38 REPEAT 1 2 23.2400 -32.0600 23.2400 -24.7800 2 31.2900 -24.7800 31.2900 -32.0600 2 n ORIGINAL 2 25 26 27 28 29 30 31 32 33 34 35 36 40 REPEAT 2 /// ENTRY C22267 Compound NAME 5-Methylaminomethyl-2-(Se-phospho)selenouridine in tRNA FORMULA C11H19N3O11P2Se(C5H8O6PR)n(C5H8O6PR)n COMMENT Generic compound in reaction hierarchy hypermodified uridine located in the wobble position of the anticodon (position 34) of tRNA REACTION R12582 R12583 ENZYME 2.9.1.3 DBLINKS PubChem: 405226442 ATOM 54 1 C1y C 9.8000 -19.3200 2 C1y C 11.2000 -19.3200 3 C1y C 11.6200 -17.9900 4 C1y C 10.5000 -17.1500 5 O2x O 9.3800 -17.9900 6 O2b O 12.1800 -20.3000 7 C1b C 8.6100 -20.0200 8 R R 9.8000 -15.9600 9 O2b O 7.2100 -20.0200 10 P1b P 5.8100 -20.0200 11 O1c O 5.8100 -21.4200 12 O1c O 5.8100 -18.6200 13 O1c O 4.4100 -20.0200 14 C1y C 19.1100 -19.6000 15 C1y C 20.5100 -19.6000 16 C1y C 20.9300 -18.2700 17 C1y C 19.8100 -17.4300 18 O2x O 18.6900 -18.2700 19 O2b O 21.2800 -20.4400 20 C1b C 17.9200 -20.3000 21 O2b O 16.5200 -20.3000 22 P1b P 15.1200 -20.3000 23 O1c O 15.1200 -21.7000 24 O1c O 15.1200 -18.9000 25 C1y C 27.7900 -19.7400 26 C1y C 29.1900 -19.7400 27 C1y C 29.6100 -18.4100 28 C1y C 28.4900 -17.5700 29 O2x O 27.3700 -18.4100 30 O1a O 30.1700 -20.7200 31 C1b C 26.6000 -20.4400 32 R R 27.7900 -16.3800 33 O2b O 25.2000 -20.4400 34 P1b P 23.8000 -20.4400 35 O1c O 23.8000 -21.8400 36 O1c O 23.8000 -19.0400 37 O1a O 12.6000 -17.0100 38 O1a O 21.9100 -17.2900 39 O1a O 30.5900 -17.4300 40 C8y C 17.9900 -11.4100 41 C8x C 17.9900 -12.8100 42 N4y N 19.1800 -13.5100 43 C8y C 20.4400 -12.8100 44 N5x N 20.4400 -11.4100 45 C8y C 19.1800 -10.7100 46 Z Se 21.6300 -13.5100 47 O5x O 19.1800 -9.3100 48 C1b C 16.8000 -10.7100 49 N1b N 15.6100 -11.4100 50 C1a C 14.4200 -10.7100 51 P1b P 23.0300 -13.5100 52 O1c O 23.0300 -12.1100 53 O1c O 23.0300 -14.9100 54 O1c O 24.4300 -13.5100 BOND 57 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 2 6 1 #Down 7 1 7 1 #Up 8 4 8 1 #Up 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 10 13 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 14 18 1 19 15 19 1 #Down 20 14 20 1 #Up 21 20 21 1 22 21 22 1 23 22 23 2 24 22 24 1 25 22 6 1 26 25 26 1 27 26 27 1 28 27 28 1 29 28 29 1 30 25 29 1 31 26 30 1 #Down 32 25 31 1 #Up 33 28 32 1 #Up 34 31 33 1 35 33 34 1 36 34 35 2 37 34 36 1 38 34 19 1 39 3 37 1 #Down 40 16 38 1 #Down 41 27 39 1 #Down 42 40 41 2 43 41 42 1 44 42 43 1 45 43 44 2 46 44 45 1 47 40 45 1 48 43 46 1 49 45 47 2 50 17 42 1 #Up 51 40 48 1 52 48 49 1 53 49 50 1 54 46 51 1 55 51 52 2 56 51 53 1 57 51 54 1 BRACKET 1 5.4600 -22.6800 5.4600 -15.3300 1 13.5800 -15.3300 13.5800 -22.6800 1 n ORIGINAL 1 1 2 3 4 5 6 7 8 9 10 11 12 38 REPEAT 1 2 23.4500 -23.0300 23.4500 -15.7500 2 31.5000 -15.7500 31.5000 -23.0300 2 n ORIGINAL 2 25 26 27 28 29 30 31 32 33 34 35 36 40 REPEAT 2 /// ENTRY C22268 Compound NAME 5-Methylaminomethyl-2-selenouridine in tRNA FORMULA C11H18N3O8PSe(C5H8O6PR)n(C5H8O6PR)n COMMENT Generic compound in reaction hierarchy hypermodified uridine located in the wobble position of the anticodon (position 34) of tRNA REACTION R12580 R12583 ENZYME 2.9.1.3 DBLINKS PubChem: 405226443 ATOM 50 1 C1y C 9.8000 -19.3200 2 C1y C 11.2000 -19.3200 3 C1y C 11.6200 -17.9900 4 C1y C 10.5000 -17.1500 5 O2x O 9.3800 -17.9900 6 O2b O 12.1800 -20.3000 7 C1b C 8.6100 -20.0200 8 R R 9.8000 -15.9600 9 O2b O 7.2100 -20.0200 10 P1b P 5.8100 -20.0200 11 O1c O 5.8100 -21.4200 12 O1c O 5.8100 -18.6200 13 O1c O 4.4100 -20.0200 14 C1y C 19.1100 -19.6000 15 C1y C 20.5100 -19.6000 16 C1y C 20.9300 -18.2700 17 C1y C 19.8100 -17.4300 18 O2x O 18.6900 -18.2700 19 O2b O 21.2800 -20.4400 20 C1b C 17.9200 -20.3000 21 O2b O 16.5200 -20.3000 22 P1b P 15.1200 -20.3000 23 O1c O 15.1200 -21.7000 24 O1c O 15.1200 -18.9000 25 C1y C 27.7900 -19.7400 26 C1y C 29.1900 -19.7400 27 C1y C 29.6100 -18.4100 28 C1y C 28.4900 -17.5700 29 O2x O 27.3700 -18.4100 30 O1a O 30.1700 -20.7200 31 C1b C 26.6000 -20.4400 32 R R 27.7900 -16.3800 33 O2b O 25.2000 -20.4400 34 P1b P 23.8000 -20.4400 35 O1c O 23.8000 -21.8400 36 O1c O 23.8000 -19.0400 37 O1a O 12.6000 -17.0100 38 O1a O 21.9100 -17.2900 39 O1a O 30.5900 -17.4300 40 C8y C 17.9900 -13.8600 41 C8x C 17.9900 -15.2600 42 N4y N 19.1800 -15.9600 43 C8y C 20.4400 -15.2600 44 N4x N 20.4400 -13.8600 45 C8y C 19.1800 -13.1600 46 Z Se 21.6300 -15.9600 47 O5x O 19.1800 -11.7600 48 C1b C 16.8000 -13.1600 49 N1b N 15.6100 -13.8600 50 C1a C 14.4200 -13.1600 BOND 53 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 2 6 1 #Down 7 1 7 1 #Up 8 4 8 1 #Up 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 10 13 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 14 18 1 19 15 19 1 #Down 20 14 20 1 #Up 21 20 21 1 22 21 22 1 23 22 23 2 24 22 24 1 25 22 6 1 26 25 26 1 27 26 27 1 28 27 28 1 29 28 29 1 30 25 29 1 31 26 30 1 #Down 32 25 31 1 #Up 33 28 32 1 #Up 34 31 33 1 35 33 34 1 36 34 35 2 37 34 36 1 38 34 19 1 39 3 37 1 #Down 40 16 38 1 #Down 41 27 39 1 #Down 42 40 41 2 43 41 42 1 44 42 43 1 45 43 44 1 46 44 45 1 47 40 45 1 48 43 46 2 49 45 47 2 50 17 42 1 #Up 51 40 48 1 52 48 49 1 53 49 50 1 BRACKET 1 5.4600 -22.6800 5.4600 -15.3300 1 13.5800 -15.3300 13.5800 -22.6800 1 n ORIGINAL 1 1 2 3 4 5 6 7 8 9 10 11 12 38 REPEAT 1 2 23.4500 -23.0300 23.4500 -15.7500 2 31.5000 -15.7500 31.5000 -23.0300 2 n ORIGINAL 2 25 26 27 28 29 30 31 32 33 34 35 36 40 REPEAT 2 /// ENTRY C22269 Compound NAME (2E)-3,7-Dimethylocta-2,6-diene-1-thiol; Thiogeraniol FORMULA C10H18S EXACT_MASS 170.1129 MOL_WEIGHT 170.32 REACTION R12580 R12582 ENZYME 2.9.1.3 DBLINKS CAS: 39067-80-6 PubChem: 405226444 ATOM 11 1 S1a S 13.8180 -17.1924 2 C1b C 15.0057 -16.4938 3 C2b C 16.2632 -17.1924 4 C2c C 17.4509 -16.4938 5 C1b C 18.6386 -17.1924 6 C1b C 19.8962 -16.4938 7 C2b C 21.0839 -17.1924 8 C2c C 22.2715 -16.4938 9 C1a C 23.5291 -17.1924 10 C1a C 17.4509 -15.0965 11 C1a C 22.2715 -15.0965 BOND 10 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 4 10 1 10 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 ///