ENTRY C00029 Compound NAME UDP-glucose; UDPglucose; UDP-D-glucose; Uridine diphosphate glucose; UDP-alpha-D-glucose FORMULA C15H24N2O17P2 EXACT_MASS 566.0550 MOL_WEIGHT 566.30 REMARK Same as: G10608 REACTION R00286 R00287 R00289 R00291 R00292 R00293 R00766 R00806 R00836 R00955 R01005 R01240 R01304 R01497 R01722 R01912 R01994 R01995 R02113 R02118 R02158 R02179 R02256 R02380 R02388 R02594 R02689 R02709 R02716 R02737 R02889 R02897 R02932 R02951 R03094 R03118 R03190 R03213 R03267 R03297 R03526 R03547 R03548 R03558 R03565 R03573 R03574 R03588 R03594 R03605 R03625 R03680 R03681 R03686 R03710 R03797 R03996 R04005 R04071 R04108 R04127 R04179 R04296 R04359 R04377 R04491 R04577 R04579 R04948 R05083 R05164 R05324 R05325 R05769 R05775 R05882 R06047 R06048 R06534 R06535 R06536 R06546 R06547 R06594 R06611 R06795 R06803 R06804 R06805 R06810 R06812 R06813 R06819 R07260 R07266 R07332 R07333 R07338 R07339 R07340 R07426 R07574 R07575 R07718 R07720 R07729 R07740 R07753 R07874 R07875 R07877 R07878 R07879 R07911 R07912 R07913 R07914 R07923 R08006 R08007 R08013 R08021 R08075 R08076 R08128 R08164 R08369 R08533 R08534 R08661 R08668 R08687 R08813 R08814 R08816 R08822 R08830 R08839 R08859 R09641 R09757 R09758 R09759 R09804 R09857 R10037 R10063 R10096 R10262 R10263 R10264 R10265 R10293 R10294 R10295 R10434 R10594 R10607 R10638 R10639 R10807 R10834 R10835 R10850 R10988 R10989 R10990 R11241 R11271 R11272 R11306 R11939 R12036 R12045 R12047 R12088 R12160 R12290 R12382 R12383 R12384 R12385 R12386 R12387 R12388 R12389 R12469 R12470 R12471 R12807 R12916 R12995 PATHWAY map00040 Pentose and glucuronate interconversions map00052 Galactose metabolism map00053 Ascorbate and aldarate metabolism map00500 Starch and sucrose metabolism map00520 Amino sugar and nucleotide sugar metabolism map00524 Neomycin, kanamycin and gentamicin biosynthesis map00541 Biosynthesis of various nucleotide sugars map00552(G10608) Teichoic acid biosynthesis map00561 Glycerolipid metabolism map00908 Zeatin biosynthesis map01051 Biosynthesis of ansamycins map01060 Biosynthesis of plant secondary metabolites map01100 Metabolic pathways map01110 Biosynthesis of secondary metabolites map01240 Biosynthesis of cofactors map01250 Biosynthesis of nucleotide sugars map04082 Neuroactive ligand signaling MODULE M00014 Glucuronate pathway (uronate pathway) M00129 Ascorbate biosynthesis, animals, glucose-1P => ascorbate M00549 UDP-Glc biosynthesis, Glc => UDP-Glc M00632 Galactose degradation, Leloir pathway, galactose => alpha-D-glucose-1P M00854 Glycogen biosynthesis, glucose-1P => glycogen/starch M00997 UDP-Xyl/L-Ara biosynthesis, UDP-Glc => UDP-Xyl => UDP-L-Ala M00999 UDP-GlcA/GalA biosynthesis, UDP-Glc => UDP-GlcA => UDP-GalA M01004 UDP-Galf biosynthesis, UDP-Glc => UDP-Galf NETWORK nt06015 N-Glycan biosynthesis nt06023 Galactose degradation nt06544 Neuroactive ligand signaling ENZYME 1.1.1.22 1.1.1.- 2.4.1.11 2.4.1.12 2.4.1.13 2.4.1.14 2.4.1.15 2.4.1.34 2.4.1.35 2.4.1.52 2.4.1.53 2.4.1.58 2.4.1.63 2.4.1.66 2.4.1.71 2.4.1.73 2.4.1.78 2.4.1.80 2.4.1.81 2.4.1.85 2.4.1.91 2.4.1.103 2.4.1.104 2.4.1.105 2.4.1.106 2.4.1.111 2.4.1.114 2.4.1.115 2.4.1.116 2.4.1.117 2.4.1.118 2.4.1.120 2.4.1.121 2.4.1.126 2.4.1.127 2.4.1.128 2.4.1.136 2.4.1.158 2.4.1.160 2.4.1.170 2.4.1.171 2.4.1.172 2.4.1.173 2.4.1.176 2.4.1.177 2.4.1.178 2.4.1.181 2.4.1.183 2.4.1.185 2.4.1.186 2.4.1.188 2.4.1.192 2.4.1.193 2.4.1.194 2.4.1.195 2.4.1.196 2.4.1.202 2.4.1.203 2.4.1.208 2.4.1.209 2.4.1.210 2.4.1.215 2.4.1.218 2.4.1.219 2.4.1.220 2.4.1.237 2.4.1.238 2.4.1.239 2.4.1.240 2.4.1.242 2.4.1.245 2.4.1.249 2.4.1.263 2.4.1.271 2.4.1.276 2.4.1.284 2.4.1.286 2.4.1.295 2.4.1.296 2.4.1.297 2.4.1.298 2.4.1.301 2.4.1.305 2.4.1.310 2.4.1.314 2.4.1.315 2.4.1.323 2.4.1.324 2.4.1.330 2.4.1.336 2.4.1.337 2.4.1.338 2.4.1.350 2.4.1.354 2.4.1.357 2.4.1.358 2.4.1.360 2.4.1.363 2.4.1.364 2.4.1.365 2.4.1.366 2.4.1.367 2.4.1.368 2.4.1.369 2.4.1.399 2.4.1.- 2.7.7.9 2.7.7.12 2.7.7.64 2.7.8.19 2.7.8.31 3.6.1.9 3.6.1.45 3.13.1.1 4.2.1.76 5.1.3.2 BRITE Compounds with biological roles [BR:br08001] Vitamins and cofactors Cofactors Coenzymes C00029 UDP-glucose Nucleotide sugars [br08020.html] Monosaccharides vs nucleotides C00029 DBLINKS CAS: 133-89-1 PubChem: 3331 ChEBI: 167608 18066 46229 KNApSAcK: C00001514 PDB-CCD: UPG NIKKAJI: J9.610E ATOM 36 1 C1y C 29.2636 -15.7218 2 N4y N 30.8913 -15.3332 3 O2x O 28.1762 -14.9163 4 C1y C 28.8521 -17.0919 5 C8y C 32.1119 -16.0165 6 C8x C 30.8799 -13.9332 7 C1y C 27.0294 -15.7510 8 C1y C 27.4527 -17.0919 9 O1a O 29.6751 -18.2201 10 N4x N 33.3334 -15.2984 11 O5x O 32.1350 -17.4141 12 C8x C 32.0815 -13.2061 13 C1b C 25.6944 -15.3218 14 O1a O 26.6179 -18.2143 15 C8y C 33.3148 -13.8938 16 O2b O 24.7006 -16.2982 17 O5x O 34.5263 -13.1838 18 P1b P 23.3012 -16.2982 19 O2c O 21.9018 -16.2982 20 O1c O 23.2954 -17.6974 21 O1c O 23.2954 -14.8986 22 P1b P 20.5082 -16.2923 23 O2b O 19.1030 -16.2923 24 O1c O 20.4965 -17.6857 25 O1c O 20.4965 -14.8929 26 C1y C 17.8917 -16.9856 27 O2x O 16.6864 -16.2923 28 C1y C 17.8917 -18.3848 29 C1y C 15.4753 -16.9856 30 C1y C 16.6864 -19.0853 31 O1a O 19.1030 -19.0853 32 C1y C 15.4753 -18.3848 33 C1b C 14.2640 -16.2923 34 O1a O 16.6864 -20.4847 35 O1a O 14.2640 -19.0853 36 O1a O 13.0602 -16.9856 BOND 38 1 1 2 1 #Up 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 28 30 1 30 28 31 1 #Down 31 29 32 1 32 29 33 1 #Up 33 30 34 1 #Up 34 32 35 1 #Down 35 33 36 1 36 7 8 1 37 12 15 1 38 30 32 1 /// ENTRY C13747 Compound NAME 1,7-Dimethylxanthine; Paraxanthine FORMULA C7H8N4O2 EXACT_MASS 180.0647 MOL_WEIGHT 180.16 REACTION R07921 R07922 R07939 R07940 R07943 R07945 R07954 R07957 R07958 R07959 R07960 R07977 PATHWAY map00232 Caffeine metabolism map01060 Biosynthesis of plant secondary metabolites map01100 Metabolic pathways map01110 Biosynthesis of secondary metabolites map01120 Microbial metabolism in diverse environments MODULE M00915 Caffeine degradation, caffeine => xanthine ENZYME 1.13.12.- 1.14.13.178 1.14.13.179 1.14.14.1 1.14.14.- 1.17.3.2 2.1.1.160 2.3.1.5 BRITE Phytochemical compounds [BR:br08003] Alkaloids Others Purine alkaloids C13747 1,7-Dimethylxanthine DBLINKS CAS: 611-59-6 PubChem: 586336 ChEBI: 25858 KNApSAcK: C00039930 NIKKAJI: J2.991B ATOM 13 1 C8y C 25.9535 -17.7237 2 C8y C 25.9535 -19.1518 3 C8y C 27.1591 -17.0157 4 N4y N 24.6485 -17.2906 5 N4x N 27.1591 -19.8362 6 N5x N 24.6485 -19.5847 7 N4y N 28.3822 -17.7531 8 O5x O 27.1591 -15.6346 9 C8x C 23.8294 -18.4494 10 C8y C 28.3822 -19.0992 11 C1a C 29.6346 -17.0741 12 O5x O 29.6346 -19.8012 13 C1a C 24.2194 -15.9845 BOND 14 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 1 9 5 10 1 10 7 11 1 11 10 12 2 12 6 9 2 13 7 10 1 14 4 13 1 /// ENTRY C05768 Compound NAME Coproporphyrinogen I FORMULA C36H44N4O8 EXACT_MASS 660.3159 MOL_WEIGHT 660.76 REACTION R04972 R04973 PATHWAY map00860 Porphyrin metabolism map01100 Metabolic pathways map01110 Biosynthesis of secondary metabolites ENZYME 4.1.1.37 DBLINKS PubChem: 8063 ChEBI: 28607 PDB-CCD: 1CP NIKKAJI: J357.100I ATOM 48 1 C8y C 26.4299 -20.1405 2 C8y C 27.6597 -20.8132 3 C1x C 25.1744 -20.6722 4 N4x N 26.6798 -18.7633 5 C8y C 28.6782 -19.8522 6 C1b C 27.7944 -22.2031 7 C8y C 23.8997 -20.1918 8 C8y C 28.0697 -18.5840 9 C1a C 30.0746 -19.8715 10 C1b C 29.0754 -22.7860 11 C8y C 22.6506 -20.8386 12 N4x N 23.6754 -18.8081 13 C1x C 28.6335 -17.2837 14 C6a C 29.2099 -24.1760 15 C8y C 21.6577 -19.8522 16 C1a C 22.7078 -22.2415 17 C8y C 22.2854 -18.6032 18 C8y C 28.1081 -15.9897 19 O6a O 30.4911 -24.7590 20 O6a O 28.0634 -24.9832 21 C1b C 20.2613 -19.8779 22 C1x C 21.6257 -17.3220 23 C8y C 28.6719 -14.7021 24 N4x N 26.7117 -15.8552 25 C1b C 19.5758 -21.1013 26 C8y C 22.2854 -16.0281 27 C8y C 27.6277 -13.7733 28 C1b C 30.0683 -14.6956 29 C8y C 26.4171 -14.4844 30 C6a C 18.1730 -21.0441 31 C8y C 21.6577 -14.7662 32 N4x N 23.6691 -15.8230 33 C1a C 27.6214 -12.3704 34 C1b C 30.7666 -13.4787 35 C1x C 25.1744 -13.9526 36 O6a O 17.4940 -22.3441 37 O6a O 17.4684 -19.9163 38 C8y C 22.6569 -13.7925 39 C1a C 20.2548 -14.7534 40 C8y C 23.8997 -14.4460 41 C6a C 32.1630 -13.4787 42 C1b C 22.6762 -12.3898 43 O6a O 32.8611 -12.2616 44 O6a O 32.8611 -14.6893 45 C1b C 21.4782 -11.6723 46 C6a C 21.5039 -10.2695 47 O6a O 20.2998 -9.5455 48 O6a O 22.7275 -9.5968 BOND 52 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 4 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 7 12 1 12 8 13 1 13 10 14 1 14 11 15 1 15 11 16 1 16 12 17 1 17 13 18 1 18 14 19 1 19 14 20 2 20 15 21 1 21 17 22 1 22 18 23 2 23 18 24 1 24 21 25 1 25 22 26 1 26 23 27 1 27 23 28 1 28 24 29 1 29 25 30 1 30 26 31 2 31 26 32 1 32 27 33 1 33 28 34 1 34 29 35 1 35 30 36 1 36 30 37 2 37 31 38 1 38 31 39 1 39 32 40 1 40 34 41 1 41 38 42 1 42 41 43 1 43 41 44 2 44 42 45 1 45 45 46 1 46 46 47 1 47 46 48 2 48 5 8 2 49 15 17 2 50 27 29 2 51 35 40 1 52 38 40 2 /// ENTRY C05769 Compound NAME Coproporphyrin I FORMULA C36H38N4O8 EXACT_MASS 654.2690 MOL_WEIGHT 654.71 REACTION R04973 PATHWAY map00860 Porphyrin metabolism map01100 Metabolic pathways map01110 Biosynthesis of secondary metabolites DBLINKS CAS: 531-14-6 PubChem: 8064 ChEBI: 28421 NIKKAJI: J14.377D ATOM 48 1 C8y C 28.1081 -15.9897 2 C8y C 28.6719 -14.7021 3 C8x C 28.6335 -17.2837 4 N5x N 26.7117 -15.8552 5 C8y C 27.6277 -13.7733 6 C1b C 30.0683 -14.6956 7 C8y C 28.0697 -18.5840 8 C8y C 26.4171 -14.4844 9 C1a C 27.6214 -12.3704 10 C1b C 30.7666 -13.4787 11 C8y C 28.6782 -19.8522 12 N4x N 26.6798 -18.7633 13 C8x C 25.1744 -13.9526 14 C6a C 32.1630 -13.4787 15 C8y C 27.6597 -20.8132 16 C1a C 30.0746 -19.8715 17 C8y C 26.4299 -20.1405 18 C8y C 23.8997 -14.4460 19 O6a O 32.8611 -12.2616 20 O6a O 32.8611 -14.6893 21 C1b C 27.7944 -22.2031 22 C8x C 25.1744 -20.6722 23 C8y C 22.6569 -13.7925 24 N4x N 23.6691 -15.8230 25 C1b C 29.0754 -22.7860 26 C8y C 23.8997 -20.1918 27 C8y C 21.6577 -14.7662 28 C1b C 22.6762 -12.3898 29 C8y C 22.2854 -16.0281 30 C6a C 29.2099 -24.1760 31 C8y C 22.6506 -20.8386 32 N5x N 23.6754 -18.8081 33 C1a C 20.2548 -14.7534 34 C1b C 21.4782 -11.6723 35 C8x C 21.6257 -17.3220 36 O6a O 30.4911 -24.7590 37 O6a O 28.0634 -24.9832 38 C8y C 21.6577 -19.8522 39 C1a C 22.7078 -22.2415 40 C8y C 22.2854 -18.6032 41 C6a C 21.5039 -10.2695 42 C1b C 20.2613 -19.8779 43 O6a O 20.2998 -9.5455 44 O6a O 22.7275 -9.5968 45 C1b C 19.5758 -21.1013 46 C6a C 18.1730 -21.0441 47 O6a O 17.4940 -22.3441 48 O6a O 17.4684 -19.9163 BOND 52 1 1 2 1 2 1 3 1 3 1 4 2 4 2 5 2 5 2 6 1 6 3 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 10 14 1 14 11 15 2 15 11 16 1 16 12 17 1 17 13 18 1 18 14 19 1 19 14 20 2 20 15 21 1 21 17 22 2 22 18 23 2 23 18 24 1 24 21 25 1 25 22 26 1 26 23 27 1 27 23 28 1 28 24 29 1 29 25 30 1 30 26 31 1 31 26 32 2 32 27 33 1 33 28 34 1 34 29 35 1 35 30 36 1 36 30 37 2 37 31 38 2 38 31 39 1 39 32 40 1 40 34 41 1 41 38 42 1 42 41 43 1 43 41 44 2 44 42 45 1 45 45 46 1 46 46 47 1 47 46 48 2 48 5 8 1 49 15 17 1 50 27 29 2 51 35 40 2 52 38 40 1 /// ENTRY C05766 Compound NAME Uroporphyrinogen I FORMULA C40H44N4O16 EXACT_MASS 836.2752 MOL_WEIGHT 836.79 REACTION R03166 R04971 R04972 PATHWAY map00860 Porphyrin metabolism map01100 Metabolic pathways map01110 Biosynthesis of secondary metabolites ENZYME 4.1.1.37 DBLINKS PubChem: 8061 ChEBI: 28766 NIKKAJI: J39.042I ATOM 60 1 C8y C 22.6708 -13.7890 2 C8y C 21.6733 -14.7673 3 C8y C 23.9128 -14.4456 4 C1b C 22.6966 -12.3927 5 C8y C 22.2975 -16.0286 6 C1b C 20.2704 -14.7545 7 C1x C 25.1871 -13.9628 8 N4x N 23.6812 -15.8227 9 C1b C 21.4866 -11.6719 10 C1x C 21.6348 -17.3221 11 C6a C 19.5754 -13.5382 12 C8y C 26.4291 -14.4840 13 C6a C 21.5189 -10.2754 14 C8y C 22.2975 -18.5964 15 O6a O 18.1725 -13.5382 16 O6a O 20.2833 -12.3283 17 C8y C 27.6391 -13.7698 18 N4x N 26.7251 -15.8548 19 O6a O 20.3219 -9.5481 20 O6a O 22.7481 -9.5996 21 C8y C 21.6669 -19.8513 22 N4x N 23.6877 -18.8088 23 C8y C 28.6752 -14.7030 24 C1b C 27.6327 -12.3669 25 C8y C 28.1153 -15.9899 26 C8y C 22.6645 -20.8296 27 C1b C 20.2704 -19.8707 28 C8y C 23.9128 -20.1925 29 C1b C 30.0716 -14.6964 30 C6a C 28.8424 -11.6654 31 C1x C 28.6429 -17.2837 32 C1b C 22.6516 -22.2260 33 C1b C 19.5946 -21.0998 34 C1x C 25.1871 -20.6622 35 C1b C 30.7731 -13.4802 36 O6a O 28.8361 -10.2560 37 O6a O 30.0523 -12.3669 38 C8y C 28.0830 -18.5772 39 C6a C 21.4288 -22.9210 40 C6a C 18.1917 -21.0427 41 C8y C 26.4420 -20.1344 42 C6a C 32.1697 -13.4802 43 C8y C 28.6816 -19.8449 44 N4x N 26.6930 -18.7573 45 O6a O 21.4224 -24.3304 46 O6a O 20.2254 -22.2002 47 O6a O 17.5161 -22.3419 48 O6a O 17.4838 -19.9091 49 C8y C 27.6712 -20.8038 50 O6a O 32.8647 -12.2574 51 O6a O 32.8647 -14.6901 52 C1b C 30.0144 -19.8007 53 C1b C 27.8065 -22.1939 54 C6a C 30.7668 -21.0933 55 C1b C 29.0871 -22.7730 56 O6a O 32.1760 -21.0362 57 O6a O 30.0395 -22.2969 58 C6a C 29.2857 -24.1695 59 O6a O 30.4963 -24.7423 60 O6a O 28.0702 -24.9675 BOND 64 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 1 9 5 10 1 10 6 11 1 11 7 12 1 12 9 13 1 13 10 14 1 14 11 15 1 15 11 16 2 16 12 17 2 17 12 18 1 18 13 19 1 19 13 20 2 20 14 21 2 21 14 22 1 22 17 23 1 23 17 24 1 24 18 25 1 25 21 26 1 26 21 27 1 27 22 28 1 28 23 29 1 29 24 30 1 30 25 31 1 31 26 32 1 32 27 33 1 33 28 34 1 34 29 35 1 35 30 36 1 36 30 37 2 37 31 38 1 38 32 39 1 39 33 40 1 40 34 41 1 41 35 42 1 42 38 43 2 43 38 44 1 44 39 45 1 45 39 46 2 46 40 47 1 47 40 48 2 48 41 49 2 49 42 50 1 50 42 51 2 51 43 52 1 52 49 53 1 53 52 54 1 54 53 55 1 55 54 56 1 56 54 57 2 57 55 58 1 58 58 59 1 59 58 60 2 60 5 8 1 61 23 25 2 62 26 28 2 63 41 44 1 64 43 49 1 /// ENTRY C05767 Compound NAME Uroporphyrin I FORMULA C40H38N4O16 EXACT_MASS 830.2283 MOL_WEIGHT 830.74 REACTION R04971 PATHWAY map00860 Porphyrin metabolism map01110 Biosynthesis of secondary metabolites DBLINKS CAS: 607-14-7 PubChem: 8062 ChEBI: 27484 PDB-CCD: UPI NIKKAJI: J12.288B ATOM 60 1 C8y C 22.6708 -13.7890 2 C8y C 21.6733 -14.7673 3 C8y C 23.9128 -14.4456 4 C1b C 22.6966 -12.3927 5 C8y C 22.2975 -16.0286 6 C1b C 20.2704 -14.7545 7 C8x C 25.1871 -13.9628 8 N4x N 23.6812 -15.8227 9 C1b C 21.4866 -11.6719 10 C8x C 21.6348 -17.3221 11 C6a C 19.5754 -13.5382 12 C8y C 26.4291 -14.4840 13 C6a C 21.5189 -10.2754 14 C8y C 22.2975 -18.5964 15 O6a O 18.1725 -13.5382 16 O6a O 20.2833 -12.3283 17 C8y C 27.6391 -13.7698 18 N5x N 26.7251 -15.8548 19 O6a O 20.3219 -9.5481 20 O6a O 22.7481 -9.5996 21 C8y C 21.6669 -19.8513 22 N5x N 23.6877 -18.8088 23 C8y C 28.6752 -14.7030 24 C1b C 27.6327 -12.3669 25 C8y C 28.1153 -15.9899 26 C8y C 22.6645 -20.8296 27 C1b C 20.2704 -19.8707 28 C8y C 23.9128 -20.1925 29 C1b C 30.0716 -14.6964 30 C6a C 28.8424 -11.6654 31 C8x C 28.6429 -17.2837 32 C1b C 22.6516 -22.2260 33 C1b C 19.5946 -21.0998 34 C8x C 25.1871 -20.6622 35 C1b C 30.7731 -13.4802 36 O6a O 28.8361 -10.2560 37 O6a O 30.0523 -12.3669 38 C8y C 28.0830 -18.5772 39 C6a C 21.4288 -22.9210 40 C6a C 18.1917 -21.0427 41 C8y C 26.4420 -20.1344 42 C6a C 32.1697 -13.4802 43 C8y C 28.6816 -19.8449 44 N4x N 26.6930 -18.7573 45 O6a O 21.4224 -24.3304 46 O6a O 20.2254 -22.2002 47 O6a O 17.5161 -22.3419 48 O6a O 17.4838 -19.9091 49 C8y C 27.6712 -20.8038 50 O6a O 32.8647 -12.2574 51 O6a O 32.8647 -14.6901 52 C1b C 30.0844 -19.8007 53 C1b C 27.6665 -22.1939 54 C6a C 30.7668 -21.0933 55 C1b C 29.0871 -22.7730 56 O6a O 32.1760 -21.0362 57 O6a O 30.0395 -22.2969 58 C6a C 29.1457 -24.1695 59 O6a O 30.4963 -24.7423 60 O6a O 28.0702 -24.9675 BOND 64 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 1 9 5 10 1 10 6 11 1 11 7 12 2 12 9 13 1 13 10 14 2 14 11 15 1 15 11 16 2 16 12 17 1 17 12 18 1 18 13 19 1 19 13 20 2 20 14 21 1 21 14 22 1 22 17 23 2 23 17 24 1 24 18 25 2 25 21 26 2 26 21 27 1 27 22 28 2 28 23 29 1 29 24 30 1 30 25 31 1 31 26 32 1 32 27 33 1 33 28 34 1 34 29 35 1 35 30 36 1 36 30 37 2 37 31 38 2 38 32 39 1 39 33 40 1 40 34 41 2 41 35 42 1 42 38 43 1 43 38 44 1 44 39 45 1 45 39 46 2 46 40 47 1 47 40 48 2 48 41 49 1 49 42 50 1 50 42 51 2 51 43 52 1 52 49 53 1 53 52 54 1 54 53 55 1 55 54 56 1 56 54 57 2 57 55 58 1 58 58 59 1 59 58 60 2 60 5 8 1 61 23 25 1 62 26 28 1 63 41 44 1 64 43 49 2 /// ENTRY C05764 Compound NAME Hexadecanoyl-[acp]; Hexadecanoyl-[acyl-carrier protein]; Palmitoyl-[acyl-carrier protein] FORMULA C16H31OSR COMMENT Generic compound in reaction hierarchy REACTION R01706 R04969 R04970 R07762 R08161 R10700 R11108 R11109 PATHWAY map00061 Fatty acid biosynthesis map01040 Biosynthesis of unsaturated fatty acids map01100 Metabolic pathways map01212 Fatty acid metabolism MODULE M00083 Fatty acid biosynthesis, elongation ENZYME 1.3.1.9 1.3.1.10 1.3.1.39 1.3.1.104 1.3.1.- 1.14.19.2 1.14.19.11 1.14.19.26 2.3.1.41 2.3.1.85 2.3.1.86 2.3.1.179 2.3.1.199 2.3.1.- 3.1.2.14 BRITE Lipids [BR:br08002] FA Fatty acyls FA07 Fatty esters FA0706 Fatty acyl ACPs C05764 Hexadecanoyl-[acp] DBLINKS PubChem: 8059 ChEBI: 5697 LIPIDMAPS: LMFA07060040 ATOM 19 1 C1b C 27.4626 -23.5078 2 C1b C 26.2585 -24.2092 3 C1b C 28.6725 -24.2092 4 C1b C 25.0370 -23.5195 5 C1b C 29.8764 -23.5078 6 C1b C 23.8330 -24.2209 7 C1b C 31.0979 -24.2032 8 C1b C 22.6174 -23.5195 9 C5a C 32.3020 -23.5019 10 C1b C 21.4016 -24.2092 11 S2a S 33.5176 -24.1975 12 O5a O 32.2903 -22.0991 13 C1b C 20.1860 -23.5078 14 R R 34.9145 -24.1975 15 C1b C 18.9702 -24.2032 16 C1b C 17.7546 -23.5019 17 C1b C 16.5330 -24.1975 18 C1b C 15.3232 -23.4902 19 C1a C 14.1076 -24.1915 BOND 18 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 9 12 2 12 10 13 1 13 11 14 1 14 13 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 /// ENTRY C05765 Compound NAME L-Glutamyl 1-phosphate; alpha-L-Glutamyl phosphate FORMULA C5H10NO7P EXACT_MASS 227.0195 MOL_WEIGHT 227.11 DBLINKS PubChem: 8060 ChEBI: 28296 NIKKAJI: J2.278.669E ATOM 14 1 C7a C 23.9400 -17.7100 2 C1c C 25.0600 -18.4100 3 O7a O 22.8900 -18.4100 4 O6a O 23.9400 -16.3100 5 C1b C 26.2500 -17.7100 6 N1a N 25.0600 -19.7400 7 C1b C 27.4400 -18.4100 8 C6a C 28.6300 -17.7100 9 O6a O 29.8200 -18.4100 10 O6a O 28.6300 -16.3800 11 P1b P 21.4900 -18.4100 12 O1c O 20.0900 -18.4100 13 O1c O 21.4900 -17.0100 14 O1c O 21.4900 -19.8100 BOND 13 1 1 2 1 2 1 3 1 3 1 4 2 4 2 5 1 5 2 6 1 #Down 6 5 7 1 7 7 8 1 8 8 9 1 9 8 10 2 10 3 11 1 11 11 12 1 12 11 13 2 13 11 14 1 /// ENTRY C05762 Compound NAME 3-Oxohexadecanoyl-[acp]; 3-Oxohexadecanoyl-[acyl-carrier protein] FORMULA C16H29O2SR COMMENT Generic compound in reaction hierarchy REACTION R04543 R04968 PATHWAY map00061 Fatty acid biosynthesis map01100 Metabolic pathways map01212 Fatty acid metabolism MODULE M00083 Fatty acid biosynthesis, elongation ENZYME 1.1.1.100 1.1.1.- 2.3.1.41 2.3.1.85 2.3.1.86 2.3.1.179 2.3.1.- BRITE Lipids [BR:br08002] FA Fatty acyls FA07 Fatty esters FA0706 Fatty acyl ACPs C05762 3-Oxohexadecanoyl-[acp] DBLINKS PubChem: 8057 ChEBI: 1639 LIPIDMAPS: LMFA07060019 ATOM 20 1 C1b C 28.6988 -24.2265 2 C1b C 27.4897 -23.5256 3 C5a C 29.9019 -23.5256 4 C1b C 26.2866 -24.2265 5 C1b C 31.1226 -24.2207 6 O5a O 29.8961 -22.1237 7 C1b C 25.0658 -23.5315 8 C5a C 32.3259 -23.5139 9 C1b C 23.8625 -24.2324 10 S2a S 33.5408 -24.2148 11 O5a O 32.3143 -22.1120 12 C1b C 22.6477 -23.5315 13 R R 34.9368 -24.2148 14 C1b C 21.4327 -24.2265 15 C1b C 20.2179 -23.5256 16 C1b C 18.9971 -24.2207 17 C1b C 17.7881 -23.5139 18 C1b C 16.5732 -24.2148 19 C1b C 15.3582 -23.5081 20 C1a C 14.1434 -24.2031 BOND 19 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 5 8 1 8 7 9 1 9 8 10 1 10 8 11 2 11 9 12 1 12 10 13 1 13 12 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 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 ///