ENTRY C21239 Compound NAME PapR peptide SEQUENCE Ala Asp Leu Pro Phe Glu Phe ORGANISM Bacillus thuringiensis [BTG:BTB_c55510] TYPE Peptide PATHWAY map02024 Quorum sensing DBLINKS PubChem: 316933520 /// ENTRY C21232 Compound NAME PhrC pentapeptide SEQUENCE Glu Arg Gly Met Thr ORGANISM Bacillus subtilis [BSU:BSU03780] TYPE Peptide PATHWAY map02024 Quorum sensing DBLINKS PubChem: 316933513 /// ENTRY C02199 Compound NAME UDP-L-rhamnose; UDP-rhamnose; UDP-beta-L-rhamnose FORMULA C15H24N2O16P2 EXACT_MASS 550.0601 MOL_WEIGHT 550.30 REACTION R03879 R03880 R04900 R06802 R06818 R06820 R06826 R06829 R07337 R07903 R08022 R08705 R09754 R09802 R09803 R11972 R12046 R13154 R13157 R13158 PATHWAY map00541 Biosynthesis of various nucleotide sugars map01100 Metabolic pathways map01250 Biosynthesis of nucleotide sugars ENZYME 1.1.1.- 2.4.1.159 2.4.1.236 2.4.1.273 2.4.1.351 2.4.1.- BRITE Nucleotide sugars [br08020.html] Monosaccharides vs nucleotides C02199 DBLINKS CAS: 1955-26-6 PubChem: 5267 ChEBI: 84725 PDB-CCD: AWU NIKKAJI: J2.432.559H ATOM 35 1 C1y C 31.6124 -28.3178 2 N4y N 32.6820 -26.0904 3 O2x O 30.4924 -27.4998 4 C1y C 31.2097 -29.5951 5 C8y C 31.5053 -25.3857 6 C8x C 33.8899 -25.3857 7 C1y C 29.3975 -28.2926 8 C1y C 29.8442 -29.5951 9 O1a O 32.0213 -30.7025 10 N4x N 31.5053 -24.0015 11 O5x O 30.3161 -26.0652 12 C8x C 33.8899 -24.0015 13 C1b C 28.0951 -27.8711 14 O1a O 29.0388 -30.7087 15 C8y C 32.6882 -23.3155 16 O2b O 27.8058 -26.5370 17 O5x O 32.6882 -21.9501 18 P1b P 26.4340 -26.5308 19 O2c O 25.0624 -26.5308 20 O1c O 26.4340 -25.1654 21 O1c O 26.4278 -27.9025 22 P1b P 23.6969 -26.5308 23 O2b O 22.3253 -26.5308 24 O1c O 23.6969 -25.1654 25 O1c O 23.6969 -27.9025 26 C1y C 21.1362 -27.2104 27 C1y C 21.1362 -28.5694 28 O2x O 19.9596 -26.5308 29 C1y C 19.9596 -29.2615 30 O1a O 22.3253 -29.2615 31 C1y C 18.7640 -27.2104 32 C1y C 18.7640 -28.5694 33 O1a O 19.9596 -30.6333 34 C1a C 17.5811 -26.5245 35 O1a O 17.5875 -29.2615 BOND 37 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 4 8 1 8 4 9 1 #Down 9 5 10 1 10 5 11 2 11 6 12 2 12 7 13 1 #Up 13 8 14 1 #Down 14 10 15 1 15 13 16 1 16 15 17 2 17 16 18 1 18 18 19 1 19 18 20 1 20 18 21 2 21 19 22 1 22 22 23 1 23 22 24 1 24 22 25 2 25 26 23 1 #Down 26 26 27 1 27 26 28 1 28 27 29 1 29 27 30 1 #Down 30 28 31 1 31 29 32 1 32 29 33 1 #Down 33 31 34 1 #Down 34 32 35 1 #Up 35 7 8 1 36 12 15 1 37 31 32 1 /// ENTRY C04484 Compound NAME 4-Carboxy-2-hydroxymuconate semialdehyde; 4-Carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde FORMULA C7H6O6 EXACT_MASS 186.0164 MOL_WEIGHT 186.12 REACTION R01632 R04453 R04488 R04489 PATHWAY map00362 Benzoate degradation map00624 Polycyclic aromatic hydrocarbon degradation map00627 Aminobenzoate degradation map01100 Metabolic pathways map01120 Microbial metabolism in diverse environments ENZYME 1.13.11.8 3.7.1.- DBLINKS CAS: 28345-81-5 PubChem: 7103 ChEBI: 18046 NIKKAJI: J1.263.603B ATOM 13 1 C2c C 28.2350 -16.2371 2 C2b C 28.2350 -17.6429 3 C2b C 29.4474 -15.5401 4 C6a C 27.0224 -15.5401 5 C2c C 29.4474 -18.3399 6 C4a C 30.6599 -16.2371 7 O6a O 27.0224 -14.1399 8 O6a O 25.8039 -16.2371 9 C6a C 30.6599 -17.6429 10 O1a O 29.4474 -19.8858 11 O4a O 31.8725 -15.5401 12 O6a O 31.8725 -18.3399 13 O6a O 30.6482 -18.9671 BOND 12 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 9 12 1 12 9 13 2 /// ENTRY C20421 Compound NAME N,N'-Diacetyl-alpha-D-bacillosaminyldiphospho-tritrans,heptacis-undecaprenol FORMULA C65H108N2O11P2 EXACT_MASS 1154.7428 MOL_WEIGHT 1155.50 REACTION R10184 R10188 ENZYME 2.4.1.290 2.7.8.36 BRITE Lipids [BR:br08002] PR Prenol lipids PR03 Polyprenols PR0303 Bactoprenol diphosphates C20421 N,N'-Diacetyl-alpha-D-bacillosaminyldiphospho-tritrans,heptacis-undecaprenol DBLINKS PubChem: 163312158 ATOM 80 1 O2c O 19.2875 -15.8529 2 P1b P 17.9384 -15.8529 3 O2b O 16.5832 -15.8467 4 O1c O 17.9384 -14.4977 5 O1c O 17.9384 -17.2019 6 C1y C 15.2527 -16.5801 7 C1y C 15.2527 -17.9480 8 O2x O 14.0653 -15.9026 9 C1y C 14.0653 -18.6379 10 N1b N 16.9189 -18.8307 11 C1y C 12.8965 -16.5801 12 C1y C 12.8965 -17.9480 13 O1a O 14.0653 -19.9871 14 C5a C 18.0237 -19.5785 15 C1a C 11.7279 -15.9026 16 N1b N 11.7216 -18.6131 17 C1a C 18.0422 -21.0145 18 O5a O 19.1926 -18.8370 19 C5a C 10.4936 -17.8898 20 C1a C 9.2673 -18.5833 21 O5a O 10.5058 -16.5184 22 C1b C 27.4400 -12.6700 23 C1b C 26.3900 -13.3700 24 C2c C 25.1300 -12.6700 25 C1a C 25.1300 -11.2700 26 C1b C 23.9400 -14.7700 27 C2b C 23.9400 -13.3700 28 O2b O 22.1900 -15.8200 29 C2c C 39.9000 -12.6700 30 C2b C 38.6400 -13.3700 31 C1a C 39.9000 -11.2700 32 C1b C 37.3800 -12.6700 33 C1b C 36.1900 -13.3700 34 C2c C 34.9300 -12.6700 35 C2b C 33.6700 -13.3700 36 C1a C 34.9300 -11.2700 37 C1b C 32.4100 -12.6700 38 C1b C 31.2200 -13.3700 39 C2c C 29.9600 -12.6700 40 C2b C 28.7000 -13.3700 41 C1a C 29.9600 -11.2700 42 P1b P 20.7200 -15.8200 43 O1c O 20.7200 -14.3500 44 O1c O 20.7200 -17.2900 45 C1b C 41.1066 -13.3800 46 C1b C 42.3163 -12.6947 47 C2b C 43.5366 -13.4130 48 C2c C 44.7458 -12.7287 49 C1a C 45.9452 -13.4351 50 C1a C 44.7577 -11.3403 51 C1b C 26.3900 -13.3700 52 C2c C 25.1300 -12.6700 53 C1a C 25.1300 -11.2700 54 C1b C 23.9400 -14.7700 55 C2b C 23.9400 -13.3700 56 C1b C 26.3900 -13.3700 57 C2c C 25.1300 -12.6700 58 C1a C 25.1300 -11.2700 59 C1b C 23.9400 -14.7700 60 C2b C 23.9400 -13.3700 61 C1b C 26.3900 -13.3700 62 C2c C 25.1300 -12.6700 63 C1a C 25.1300 -11.2700 64 C1b C 23.9400 -14.7700 65 C2b C 23.9400 -13.3700 66 C1b C 26.3900 -13.3700 67 C2c C 25.1300 -12.6700 68 C1a C 25.1300 -11.2700 69 C1b C 23.9400 -14.7700 70 C2b C 23.9400 -13.3700 71 C1b C 26.3900 -13.3700 72 C2c C 25.1300 -12.6700 73 C1a C 25.1300 -11.2700 74 C1b C 23.9400 -14.7700 75 C2b C 23.9400 -13.3700 76 C1b C 26.3900 -13.3700 77 C2c C 25.1300 -12.6700 78 C1a C 25.1300 -11.2700 79 C1b C 23.9400 -14.7700 80 C2b C 23.9400 -13.3700 BOND 80 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 2 5 6 3 1 #Down 6 6 7 1 7 6 8 1 8 7 9 1 9 7 10 1 #Down 10 8 11 1 11 9 12 1 12 9 13 1 #Up 13 10 14 1 14 11 15 1 #Up 15 12 16 1 #Down 16 14 17 1 17 14 18 2 18 11 12 1 19 16 19 1 20 19 20 1 21 19 21 2 22 32 33 1 23 33 34 1 24 34 35 2 25 34 36 1 26 35 37 1 27 30 32 1 28 29 30 2 29 37 38 1 30 38 39 1 31 39 40 2 32 39 41 1 33 40 22 1 34 29 31 1 35 28 42 1 36 42 43 1 37 42 44 2 38 29 45 1 39 45 46 1 40 46 47 1 41 47 48 2 42 48 49 1 43 48 50 1 44 1 42 1 45 22 23 1 46 24 25 1 47 24 23 1 48 26 27 1 49 27 24 2 50 26 51 1 51 52 53 1 52 52 51 1 53 54 55 1 54 55 52 2 55 54 56 1 56 57 58 1 57 57 56 1 58 59 60 1 59 60 57 2 60 59 61 1 61 62 63 1 62 62 61 1 63 64 65 1 64 65 62 2 65 64 66 1 66 67 68 1 67 67 66 1 68 69 70 1 69 70 67 2 70 69 71 1 71 72 73 1 72 72 71 1 73 74 75 1 74 75 72 2 75 74 76 1 76 77 78 1 77 77 76 1 78 79 80 1 79 80 77 2 80 79 28 1 BRACKET 1 23.5900 -15.8900 23.5900 -10.6400 1 26.5300 -10.6400 26.5300 -15.8900 1 7 ORIGINAL 1 23 24 25 26 27 REPEAT 1 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 1 67 68 69 70 71 72 73 74 75 76 77 78 79 80 /// ENTRY C05418 Compound NAME Cholesterol-5beta,6beta-epoxide; 5beta,6beta-Epoxycholestan-3beta-ol; 5,6beta-Epoxy-5beta-cholestan-3beta-ol FORMULA C27H46O2 EXACT_MASS 402.3498 MOL_WEIGHT 402.65 REACTION R01453 R04792 ENZYME 1.14.13.- 3.3.2.11 BRITE Lipids [BR:br08002] ST Sterol lipids ST01 Sterols ST0101 Cholesterol and derivatives C05418 Cholesterol-5beta,6beta-epoxide DBLINKS CAS: 4025-59-6 PubChem: 7783 LIPIDMAPS: LMST01010010 NIKKAJI: J362.555I ATOM 29 1 C1z C 21.4955 -21.0994 2 C1z C 21.4955 -19.7343 3 C1y C 22.6857 -21.7821 4 O2x O 21.4664 -22.4064 5 C1x C 20.3228 -21.7821 6 C1y C 22.6857 -19.0518 7 C1x C 20.3228 -19.0518 8 C1a C 21.4838 -18.3633 9 C1x C 23.8640 -21.0994 10 C1y C 19.1328 -21.0994 11 C1y C 23.8700 -19.7343 12 C1x C 22.6857 -17.6807 13 C1x C 19.1328 -19.7343 14 O1a O 17.9426 -21.7878 15 C1y C 25.0600 -19.0518 16 C1x C 23.8700 -16.9982 17 C1z C 25.0600 -17.6807 18 C1x C 27.4286 -19.0518 19 C1y C 26.2502 -16.9982 20 C1a C 25.0542 -16.3155 21 C1x C 27.4286 -17.6807 22 C1c C 26.2502 -15.6330 23 C1b C 27.4636 -14.9330 24 C1a C 25.0426 -14.9330 25 C1b C 28.6712 -15.6330 26 C1b C 29.8789 -14.9389 27 C1c C 31.0865 -15.6388 28 C1a C 32.2942 -14.9389 29 C1a C 31.0865 -17.0332 BOND 33 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 2 8 1 #Up 8 3 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 10 14 1 #Up 14 11 15 1 15 12 16 1 16 15 17 1 17 15 18 1 18 17 19 1 19 17 20 1 #Up 20 18 21 1 21 19 22 1 22 22 23 1 23 22 24 1 #Down 24 23 25 1 25 25 26 1 26 26 27 1 27 27 28 1 28 27 29 1 29 3 4 1 #Up 30 9 11 1 31 10 13 1 32 16 17 1 33 19 21 1 /// ENTRY C05411 Compound NAME L-Xylonate; L-Xylonic acid FORMULA C5H10O6 EXACT_MASS 166.0477 MOL_WEIGHT 166.13 REACTION R04515 PATHWAY map00040 Pentose and glucuronate interconversions map00053 Ascorbate and aldarate metabolism ENZYME 4.1.1.- DBLINKS PubChem: 7777 ChEBI: 48092 NIKKAJI: J2.367.490D ATOM 11 1 O1a O 16.9400 -21.7000 2 C1b C 18.1524 -21.0000 3 C1c C 19.3649 -21.7000 4 C1c C 20.5773 -21.0000 5 C1c C 21.7897 -21.7000 6 C6a C 23.0022 -21.0000 7 O6a O 24.2146 -21.7000 8 O1a O 19.3649 -23.0998 9 O1a O 20.5773 -19.6000 10 O1a O 21.7897 -23.0999 11 O6a O 23.0022 -19.6003 BOND 10 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 3 8 1 #Up 8 4 9 1 #Up 9 5 10 1 #Up 10 6 11 2 /// ENTRY C05412 Compound NAME L-Lyxonate; L-Lyxonic acid FORMULA C5H10O6 EXACT_MASS 166.0477 MOL_WEIGHT 166.13 REACTION R04784 R12761 PATHWAY map00040 Pentose and glucuronate interconversions map00053 Ascorbate and aldarate metabolism map01100 Metabolic pathways ENZYME 4.1.1.- 4.2.1.176 DBLINKS PubChem: 7778 ChEBI: 6268 NIKKAJI: J237.995C ATOM 11 1 O1a O 24.5000 -19.3200 2 C1b C 25.6900 -18.6200 3 C1c C 26.9500 -19.3200 4 C1c C 28.1400 -18.6200 5 C1c C 29.3300 -19.3200 6 C6a C 30.5900 -18.6200 7 O6a O 31.7800 -19.3200 8 O1a O 26.9500 -20.7200 9 O1a O 28.1400 -17.2200 10 O1a O 29.3300 -20.7200 11 O6a O 30.5900 -17.2200 BOND 10 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 3 8 1 #Up 8 4 9 1 #Up 9 5 10 1 #Down 10 6 11 2 /// ENTRY C05413 Compound NAME all-trans-Phytoene FORMULA C40H64 EXACT_MASS 544.5008 MOL_WEIGHT 544.93 REACTION R04786 R07270 R07916 PATHWAY map00906 Carotenoid biosynthesis map01060 Biosynthesis of plant secondary metabolites map01062 Biosynthesis of terpenoids and steroids map01070 Biosynthesis of plant hormones ENZYME 1.3.5.5 2.5.1.32 BRITE Lipids [BR:br08002] PR Prenol lipids PR01 Isoprenoids PR0107 C40 isoprenoids (tetraterpenes) C05413 Phytoene Phytochemical compounds [BR:br08003] Terpenoids Carotenoids and apocarotenoids Carotenoids C05413 Phytoene DBLINKS CAS: 540-04-5 PubChem: 7779 ChEBI: 8191 LIPIDMAPS: LMPR01070254 KNApSAcK: C00000905 NIKKAJI: J14.118F ATOM 40 1 C1a C 7.7700 -11.4100 2 C2c C 8.9824 -10.7100 3 C2b C 10.1949 -11.4100 4 C1b C 11.4073 -10.7100 5 C1b C 12.6197 -11.4100 6 C2c C 13.8322 -10.7100 7 C2b C 15.0446 -11.4100 8 C1b C 16.2570 -10.7100 9 C1b C 17.4695 -11.4100 10 C2c C 18.6819 -10.7100 11 C2b C 19.8944 -11.4100 12 C1b C 21.1068 -10.7100 13 C1b C 22.3192 -11.4100 14 C2c C 23.5317 -10.7100 15 C2b C 24.7441 -11.4100 16 C2b C 25.9565 -10.7100 17 C2b C 27.1690 -11.4100 18 C2b C 28.3814 -10.7100 19 C2c C 29.5938 -11.4100 20 C1b C 30.8063 -10.7100 21 C1b C 32.0187 -11.4100 22 C2b C 33.2311 -10.7100 23 C2c C 34.4436 -11.4100 24 C1b C 35.6560 -10.7100 25 C1b C 36.8685 -11.4100 26 C2b C 38.0809 -10.7100 27 C2c C 39.2933 -11.4100 28 C1b C 40.5058 -10.7100 29 C1b C 41.7182 -11.4100 30 C2b C 42.9306 -10.7100 31 C1a C 8.9824 -9.3102 32 C1a C 13.8322 -9.3103 33 C1a C 18.6819 -9.3100 34 C1a C 23.5317 -9.3100 35 C1a C 29.5938 -12.8099 36 C1a C 34.4436 -12.8100 37 C1a C 39.2933 -12.8098 38 C2c C 44.1275 -11.4012 39 C1a C 45.3155 -10.7153 40 C1a C 44.1276 -12.8097 BOND 39 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 2 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 2 15 15 16 1 16 16 17 2 17 17 18 1 18 18 19 2 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 2 23 23 24 1 24 24 25 1 25 25 26 1 26 26 27 2 27 27 28 1 28 28 29 1 29 29 30 1 30 2 31 1 31 6 32 1 32 10 33 1 33 14 34 1 34 19 35 1 35 23 36 1 36 27 37 1 37 30 38 2 38 38 39 1 39 38 40 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 ///