ENTRY C16340 Compound NAME beta-Isorenieratene FORMULA C40H52 EXACT_MASS 532.4069 MOL_WEIGHT 532.84 REACTION R07857 R07858 PATHWAY map00906 Carotenoid biosynthesis ENZYME 1.3.99.39 BRITE Lipids [BR:br08002] PR Prenol lipids PR01 Isoprenoids PR0107 C40 isoprenoids (tetraterpenes) C16340 beta-Isorenieratene DBLINKS PubChem: 47205648 ChEBI: 80461 LIPIDMAPS: LMPR01070123 KNApSAcK: C00022804 NIKKAJI: J2.802.290E ATOM 40 1 C8y C 23.3145 -22.6487 2 C8x C 23.3145 -24.0498 3 C8x C 24.5278 -24.7503 4 C8y C 25.7412 -24.0498 5 C8y C 25.7412 -22.6487 6 C8y C 24.5278 -21.9482 7 C2b C 26.9564 -21.9482 8 C2b C 28.1697 -22.6487 9 C2c C 29.3831 -21.9482 10 C2b C 30.5964 -22.6487 11 C2b C 31.8098 -21.9482 12 C2b C 33.0232 -22.6487 13 C2c C 34.2365 -21.9482 14 C2b C 35.4499 -22.6487 15 C2b C 36.6632 -21.9482 16 C2b C 37.8766 -22.6487 17 C2b C 39.0900 -21.9482 18 C2c C 40.3033 -22.6487 19 C2b C 41.5166 -21.9482 20 C2b C 42.7301 -22.6487 21 C2b C 43.9434 -21.9482 22 C2c C 45.1567 -22.6487 23 C2b C 46.3701 -21.9482 24 C2b C 47.5835 -22.6487 25 C2y C 48.7968 -21.9482 26 C1z C 50.0281 -22.6487 27 C1x C 51.2370 -21.9406 28 C1x C 51.2281 -20.5395 29 C1x C 49.9968 -19.8390 30 C2y C 48.8346 -20.5471 31 C1a C 49.0474 -23.6295 32 C1a C 51.0089 -23.6295 33 C1a C 47.6070 -19.8356 34 C1a C 45.1567 -24.0498 35 C1a C 40.3033 -24.0498 36 C1a C 34.2365 -20.5471 37 C1a C 29.3831 -20.5471 38 C1a C 26.9560 -24.7511 39 C1a C 24.5272 -20.5803 40 C1a C 22.1124 -21.9550 BOND 41 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 1 6 2 7 5 7 1 8 7 8 2 9 8 9 1 10 9 10 2 11 10 11 1 12 11 12 2 13 12 13 1 14 13 14 2 15 14 15 1 16 15 16 2 17 16 17 1 18 17 18 2 19 18 19 1 20 19 20 2 21 20 21 1 22 21 22 2 23 22 23 1 24 23 24 2 25 24 25 1 26 25 26 1 27 26 27 1 28 27 28 1 29 28 29 1 30 29 30 1 31 25 30 2 32 26 31 1 33 26 32 1 34 30 33 1 35 22 34 1 36 18 35 1 37 13 36 1 38 9 37 1 39 4 38 1 40 6 39 1 41 1 40 1 /// ENTRY C16341 Compound NAME 2(R)-HPOT; (2R)-(9Z,12Z,15Z)-2-Hydroperoxyoctadecatri-9,12,15-enoic acid; 2(R)-HpOTrE FORMULA C18H30O4 EXACT_MASS 310.2144 MOL_WEIGHT 310.43 REACTION R12775 PATHWAY map00592 alpha-Linolenic acid metabolism map01110 Biosynthesis of secondary metabolites ENZYME 1.13.11.92 BRITE Lipids [BR:br08002] FA Fatty acyls FA02 Octadecanoids FA0200 Other Octadecanoids C16341 (2R)-(9Z,12Z,15Z)-2-Hydroperoxyoctadecatri-9,12,15-enoic acid DBLINKS PubChem: 47205649 ChEBI: 76236 NIKKAJI: J1.150.308J ATOM 22 1 C1b C 31.3514 -23.5145 2 C1b C 32.5648 -24.2123 3 C1b C 30.1445 -24.2187 4 C2b C 33.7845 -23.5081 5 C1b C 28.9310 -23.5207 6 C2b C 35.1801 -23.5081 7 C1b C 27.7177 -24.2249 8 C1b C 36.3872 -24.2123 9 C1b C 26.4982 -23.5207 10 C2b C 37.6005 -23.5081 11 C1c C 25.2786 -24.2249 12 C2b C 38.9962 -23.5081 13 C6a C 24.0715 -23.5271 14 C1b C 40.2095 -24.2123 15 O6a O 22.8582 -24.2312 16 O6a O 24.0653 -22.1313 17 C2b C 41.4230 -23.5207 18 C2b C 42.8186 -23.5207 19 C1b C 44.0319 -24.2187 20 C1a C 45.2390 -23.5207 21 O2a O 25.2781 -25.6181 22 O1a O 24.0581 -26.3219 BOND 21 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 2 12 11 13 1 13 12 14 1 14 13 15 1 15 13 16 2 16 14 17 1 17 17 18 2 18 18 19 1 19 19 20 1 20 11 21 1 #Up 21 21 22 1 /// ENTRY C16342 Compound NAME 2(R)-HOT; (2R)-(9Z,12Z,15Z)-2-Hydroxyoctadecatri-9,12,15-enoic acid; 2(R)-HOTrE FORMULA C18H30O3 EXACT_MASS 294.2195 MOL_WEIGHT 294.43 PATHWAY map00592 alpha-Linolenic acid metabolism BRITE Lipids [BR:br08002] FA Fatty acyls FA02 Octadecanoids FA0200 Other Octadecanoids C16342 (2R)-(9Z,12Z,15Z)-2-Hydroxyoctadecatri-9,12,15-enoic acid DBLINKS PubChem: 47205650 ChEBI: 76234 LIPIDMAPS: LMFA02000033 NIKKAJI: J1.999.011G ATOM 21 1 C1b C 31.3511 -23.5143 2 C1b C 32.5645 -24.2121 3 C1b C 30.1442 -24.2185 4 C2b C 33.7842 -23.5079 5 C1b C 28.9307 -23.5205 6 C2b C 35.1798 -23.5079 7 C1b C 27.7174 -24.2247 8 C1b C 36.3869 -24.2121 9 C1b C 26.4980 -23.5205 10 C2b C 37.6002 -23.5079 11 C1c C 25.2784 -24.2247 12 C2b C 38.9958 -23.5079 13 C6a C 24.0713 -23.5269 14 C1b C 40.2091 -24.2121 15 O6a O 22.8580 -24.2310 16 O6a O 24.0651 -22.1311 17 C2b C 41.4226 -23.5205 18 C2b C 42.8182 -23.5205 19 C1b C 44.0315 -24.2185 20 C1a C 45.2386 -23.5205 21 O1a O 25.2779 -25.6179 BOND 20 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 2 12 11 13 1 13 12 14 1 14 13 15 1 15 13 16 2 16 14 17 1 17 17 18 2 18 18 19 1 19 19 20 1 20 11 21 1 #Up /// ENTRY C16343 Compound NAME Heptadecatrienal; (8Z,11Z,14Z)-8,11,14-Heptadecatrienal FORMULA C17H28O EXACT_MASS 248.2140 MOL_WEIGHT 248.40 PATHWAY map00592 alpha-Linolenic acid metabolism BRITE Lipids [BR:br08002] FA Fatty acyls FA06 Fatty aldehydes C16343 (8Z,11Z,14Z)-8,11,14-Heptadecatrienal DBLINKS PubChem: 47205651 ChEBI: 177251 76151 LIPIDMAPS: LMFA06000111 NIKKAJI: J282.830H ATOM 18 1 C1b C 25.8596 -19.8484 2 C2b C 27.0481 -20.5475 3 C1b C 24.6712 -20.5475 4 C1b C 23.4128 -19.8484 5 C1b C 22.2243 -20.5475 6 C1b C 21.0358 -19.8484 7 C1b C 19.7775 -20.5475 8 C4a C 18.5890 -19.8484 9 C2b C 28.4463 -20.5475 10 C1b C 29.6348 -19.8484 11 C2b C 30.8931 -20.5475 12 C2b C 32.2913 -20.5475 13 C1b C 33.5497 -19.8484 14 C2b C 34.7382 -20.5475 15 C2b C 36.1364 -20.5475 16 C1b C 37.3248 -19.8484 17 C1a C 38.5832 -20.5475 18 O4a O 17.3816 -20.5329 BOND 17 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 2 9 2 9 9 10 1 10 10 11 1 11 11 12 2 12 12 13 1 13 13 14 1 14 14 15 2 15 15 16 1 16 16 17 1 17 8 18 2 /// ENTRY C16344 Compound NAME Norlinolenic acid; (8Z,11Z,14Z)-Heptadecatrienoic acid; (8Z,11Z,14Z)-8,11,14-Heptadecatrienoic acid; 8Z,11Z,14Z-Heptadecatrienoic acid; (8Z,11Z,14Z)-Heptadeca-8,11,14-trienoic acid FORMULA C17H28O2 EXACT_MASS 264.2089 MOL_WEIGHT 264.40 PATHWAY map00592 alpha-Linolenic acid metabolism BRITE Lipids [BR:br08002] FA Fatty acyls FA01 Fatty Acids and Conjugates FA0103 Unsaturated fatty acids Polyunsaturated fatty acids C16344 (8Z,11Z,14Z)-Heptadeca-8,11,14-trienoic acid DBLINKS PubChem: 47205652 ChEBI: 76235 LIPIDMAPS: LMFA01030756 NIKKAJI: J1.663.817J ATOM 19 1 C1b C 31.8796 -24.5384 2 C2b C 33.0681 -25.2375 3 C1b C 30.6912 -25.2375 4 C1b C 29.4328 -24.5384 5 C1b C 28.2443 -25.2375 6 C1b C 27.0558 -24.5384 7 C1b C 25.7975 -25.2375 8 C6a C 24.6090 -24.5384 9 O6a O 23.4205 -25.2375 10 O6a O 24.6090 -23.1402 11 C2b C 34.4663 -25.2375 12 C1b C 35.6548 -24.5384 13 C2b C 36.9131 -25.2375 14 C2b C 38.3113 -25.2375 15 C1b C 39.5697 -24.5384 16 C2b C 40.7582 -25.2375 17 C2b C 42.1564 -25.2375 18 C1b C 43.3448 -24.5384 19 C1a C 44.6032 -25.2375 BOND 18 1 1 2 1 2 1 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 8 10 2 10 2 11 2 11 11 12 1 12 12 13 1 13 13 14 2 14 14 15 1 15 15 16 1 16 16 17 2 17 17 18 1 18 18 19 1 /// ENTRY C16345 Compound NAME Volicitin; N-(17-Hydroxylinolenoyl)-L-glutamine FORMULA C23H38N2O5 EXACT_MASS 422.2781 MOL_WEIGHT 422.56 PATHWAY map00592 alpha-Linolenic acid metabolism BRITE Lipids [BR:br08002] FA Fatty acyls FA00 Other Fatty Acyls C16345 Volicitin DBLINKS PubChem: 47205653 ChEBI: 80462 NIKKAJI: J1.492.965G ATOM 30 1 C1b C 36.7500 -24.5700 2 C1b C 35.5600 -25.2700 3 C1b C 37.9400 -25.2700 4 C2b C 34.3000 -24.5700 5 C1b C 39.2000 -24.5700 6 C2b C 32.9000 -24.5700 7 C1b C 40.3900 -25.2700 8 C1b C 31.7100 -25.2700 9 C2b C 30.5200 -24.5700 10 C2b C 29.1200 -24.5700 11 C1b C 27.9300 -25.2700 12 C2b C 26.6700 -24.5700 13 C2b C 25.2700 -24.5700 14 C1c C 24.0800 -25.2700 15 C1a C 22.8900 -24.5700 16 O1a O 24.0800 -26.6700 17 C1b C 40.3900 -26.6700 18 C1b C 39.1776 -27.3700 19 C5a C 39.1775 -28.7698 20 O5a O 37.9819 -29.4602 21 N1b N 40.4068 -29.4797 22 C1c C 40.4066 -30.8699 23 C6a C 39.1816 -31.5770 24 C1b C 41.6065 -31.5630 25 C1b C 42.7960 -30.8763 26 C5a C 43.9861 -31.5637 27 O6a O 37.9801 -30.8830 28 O6a O 39.1815 -32.9699 29 N1a N 45.1762 -30.8766 30 O5a O 43.9860 -32.9698 BOND 29 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 6 8 1 8 8 9 1 9 9 10 2 10 10 11 1 11 11 12 1 12 12 13 2 13 13 14 1 14 14 15 1 15 14 16 1 16 7 17 1 17 17 18 1 18 18 19 1 19 19 20 2 20 19 21 1 21 21 22 1 #Up 22 22 23 1 23 22 24 1 24 24 25 1 25 25 26 1 26 23 27 1 27 23 28 2 28 26 29 1 29 26 30 2 /// ENTRY C16346 Compound NAME 17-Hydroxylinolenic acid; (9Z,12Z,15Z)-17-Hydroxyoctadecatri-9,12,15-enoic acid FORMULA C18H30O3 EXACT_MASS 294.2195 MOL_WEIGHT 294.43 PATHWAY map00592 alpha-Linolenic acid metabolism BRITE Lipids [BR:br08002] FA Fatty acyls FA02 Octadecanoids FA0200 Other Octadecanoids C16346 (9Z,12Z,15Z)-17-Hydroxyoctadecatri-9,12,15-enoic acid DBLINKS PubChem: 47205654 ChEBI: 80463 NIKKAJI: J1.365.747E ATOM 21 1 C1b C 31.3537 -24.5663 2 C1b C 32.5671 -25.2641 3 C1b C 30.1467 -25.2705 4 C2b C 33.7869 -24.5599 5 C1b C 28.9331 -24.5725 6 C2b C 35.1826 -24.5599 7 C1b C 27.7197 -25.2767 8 C1b C 36.3898 -25.2641 9 C1b C 26.5001 -24.5725 10 C2b C 37.6032 -24.5599 11 C1b C 25.2804 -25.2767 12 C2b C 38.9990 -24.5599 13 C6a C 24.0732 -24.5789 14 C1b C 40.2124 -25.2641 15 O6a O 22.8598 -25.2830 16 O6a O 24.0670 -23.1830 17 C2b C 41.4260 -24.5725 18 C2b C 42.8217 -24.5725 19 C1c C 44.0351 -25.2705 20 C1a C 45.2423 -24.5725 21 O1a O 44.0366 -26.6700 BOND 20 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 2 12 11 13 1 13 12 14 1 14 13 15 1 15 13 16 2 16 14 17 1 17 17 18 2 18 18 19 1 19 19 20 1 20 19 21 1 /// ENTRY C16347 Compound NAME Deinoxanthin FORMULA C40H54O3 EXACT_MASS 582.4073 MOL_WEIGHT 582.85 REACTION R07862 BRITE Lipids [BR:br08002] PR Prenol lipids PR01 Isoprenoids PR0107 C40 isoprenoids (tetraterpenes) C16347 Deinoxanthin DBLINKS PubChem: 47205655 ChEBI: 80464 LIPIDMAPS: LMPR01070182 NIKKAJI: J1.026.689K ATOM 43 1 C2y C 23.2910 -22.2791 2 C2b C 24.5055 -21.5785 3 C2b C 25.7198 -22.2791 4 C2c C 26.9342 -21.5785 5 C2b C 28.1488 -22.2791 6 C2b C 29.3631 -21.5785 7 C2b C 30.5775 -22.2791 8 C2c C 31.7919 -21.5785 9 C2b C 33.0063 -22.2791 10 C2b C 34.2207 -21.5785 11 C2b C 35.4352 -22.2791 12 C2b C 36.6496 -21.5785 13 C2c C 37.8639 -22.2791 14 C2b C 39.0784 -21.5785 15 C2b C 40.2928 -22.2791 16 C2b C 41.5071 -21.5785 17 C2c C 42.7216 -22.2791 18 C2b C 43.9360 -21.5785 19 C2b C 45.1504 -22.2791 20 C2b C 46.3649 -21.5785 21 C2c C 47.5792 -22.2791 22 C2b C 48.7936 -21.5785 23 C2b C 50.0080 -22.2791 24 C1b C 51.2224 -21.5785 25 C1d C 52.4369 -22.2791 26 C1a C 53.6046 -21.5785 27 C1a C 26.9342 -20.1773 28 C1a C 31.7919 -20.1773 29 C1a C 42.7216 -23.6805 30 C1a C 47.5792 -23.6805 31 O1a O 52.4369 -23.6805 32 C1z C 22.0756 -21.5726 33 C1y C 20.8604 -22.2694 34 C1x C 20.8562 -23.6703 35 C5x C 22.0716 -24.3768 36 C2y C 23.2869 -23.6800 37 C1a C 23.0562 -20.5920 38 C1a C 21.0950 -20.5920 39 C1a C 24.4973 -24.3837 40 C1a C 37.8583 -23.6739 41 O5x O 22.0672 -25.7599 42 O1a O 19.6457 -21.5633 43 C1a C 53.7892 -22.6415 BOND 43 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 6 7 2 7 7 8 1 8 8 9 2 9 9 10 1 10 10 11 2 11 11 12 1 12 12 13 2 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 2 21 21 22 1 22 22 23 2 23 23 24 1 24 24 25 1 25 25 26 1 26 4 27 1 27 8 28 1 28 17 29 1 29 21 30 1 30 25 31 1 31 1 32 1 32 32 33 1 33 33 34 1 34 34 35 1 35 35 36 1 36 1 36 2 37 32 37 1 38 32 38 1 39 36 39 1 40 13 40 1 41 35 41 2 42 33 42 1 #Up 43 25 43 1 /// ENTRY C16348 Compound NAME cis-3-Chloroallyl aldehyde; cis-3-Chloro-2-propenal FORMULA C3H3ClO EXACT_MASS 89.9872 MOL_WEIGHT 90.51 REACTION R05234 R05238 PATHWAY map00625 Chloroalkane and chloroalkene degradation map01100 Metabolic pathways map01120 Microbial metabolism in diverse environments ENZYME 1.1.1.1 1.2.1.3 DBLINKS PubChem: 47205656 ChEBI: 80465 NIKKAJI: J2.802.291C ATOM 5 1 C2b C 18.1300 -31.2200 2 C2b C 19.5300 -31.2200 3 C4a C 20.7424 -31.9200 4 O4a O 21.9379 -31.2296 5 X Cl 16.9176 -31.9200 BOND 4 1 1 2 2 2 2 3 1 3 3 4 2 4 1 5 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 ///