ENTRY C10287 Compound NAME Pterostilbene FORMULA C16H16O3 EXACT_MASS 256.1099 MOL_WEIGHT 256.30 REACTION R09871 R09872 PATHWAY map00945 Stilbenoid, diarylheptanoid and gingerol biosynthesis map01110 Biosynthesis of secondary metabolites ENZYME 2.1.1.240 BRITE Lipids [BR:br08002] PK Polyketides PK13 Aromatic polyketides PK1309 Diphenyl ethers, biphenyls, dibenzyls and stilbenes C10287 Pterostilbene Phytochemical compounds [BR:br08003] Shikimate / acetate-malonate pathway derived compounds Stilbenoids Stilbenes C10287 Pterostilbene Secondary metabolites in pathway maps [br08011.html] Biosynthetic pathways and modules of secondary metabolites C10287 DBLINKS CAS: 537-42-8 PubChem: 12473 ChEBI: 8630 LIPIDMAPS: LMPK13090015 KNApSAcK: C00002902 PDB-CCD: 3RL NIKKAJI: J11.562B ATOM 19 1 C8x C 21.7601 -16.4625 2 C8y C 21.7601 -17.8628 3 C8x C 22.9766 -18.5664 4 C8y C 24.1858 -17.8628 5 C8x C 24.1858 -16.4625 6 C8y C 22.9766 -15.7660 7 C2b C 25.4000 -18.5654 8 C2b C 26.6129 -17.8609 9 C8y C 27.8270 -18.5637 10 C8x C 27.8260 -19.9591 11 C8x C 29.0400 -20.6548 12 C8y C 30.2460 -19.9572 13 C8x C 30.2450 -18.5571 14 C8x C 29.0380 -17.8543 15 O1a O 31.4600 -20.6529 16 O2a O 22.9783 -14.3659 17 O2a O 20.5539 -18.5669 18 C1a C 24.1927 -13.6638 19 C1a C 19.3401 -17.8640 BOND 20 1 3 4 1 2 4 5 2 3 5 6 1 4 6 1 2 5 9 10 2 6 10 11 1 7 11 12 2 8 12 13 1 9 13 14 2 10 14 9 1 11 4 7 1 12 12 15 1 13 1 2 1 14 6 16 1 15 7 8 2 16 2 17 1 17 2 3 2 18 16 18 1 19 8 9 1 20 17 19 1 /// ENTRY C04144 Compound NAME Tetrahydropteroyltri-L-glutamate; (6S)-H4PteGlu3 FORMULA C29H37N9O12 EXACT_MASS 703.2562 MOL_WEIGHT 703.66 REACTION R04405 R09365 ENZYME 2.1.1.13 2.1.1.14 DBLINKS PubChem: 6829 ChEBI: 17420 PDB-CCD: 39S NIKKAJI: J2.747.003C ATOM 50 1 N4x N 10.6735 -27.7541 2 C8y C 10.6735 -29.1634 3 N5x N 11.8940 -29.8680 4 C8y C 13.1145 -29.1634 5 C8y C 13.1145 -27.7541 6 C8y C 11.8940 -27.0494 7 N1x N 14.3349 -29.8680 8 C1x C 15.5554 -29.1634 9 C1y C 15.5554 -27.7541 10 N1x N 14.3349 -27.0494 11 N1a N 9.4531 -29.8680 12 C1b C 16.7609 -27.0580 13 N1b N 17.9571 -27.7485 14 C8y C 19.1558 -27.0564 15 C8x C 20.3533 -27.7477 16 C8x C 21.5738 -27.0431 17 C8y C 21.5738 -25.6338 18 C8x C 20.3762 -24.9424 19 C8x C 19.1558 -25.6471 20 O5x O 11.8940 -25.6403 21 C5a C 22.8076 -24.9213 22 N1b N 24.0235 -25.6231 23 C1c C 25.2124 -24.9366 24 O5a O 22.8073 -23.5263 25 C1b C 26.4149 -25.6309 26 C1b C 27.6104 -24.9405 27 C5a C 28.8096 -25.6329 28 N1b N 30.0068 -24.9415 29 C1c C 31.2051 -25.6334 30 C1b C 32.4028 -24.9418 31 C6a C 25.2123 -23.5264 32 O5a O 28.8097 -27.0491 33 C6a C 31.2052 -27.0492 34 C1b C 33.6007 -25.6336 35 C5a C 34.7985 -24.9419 36 N1b N 35.9965 -25.6336 37 C1c C 37.1943 -24.9419 38 C1b C 38.3923 -25.6336 39 O5a O 34.7986 -23.5264 40 C6a C 37.1944 -23.5264 41 C1b C 39.5901 -24.9419 42 C6a C 40.7881 -25.6336 43 O6a O 41.9859 -24.9419 44 O6a O 40.7882 -27.0492 45 O6a O 23.9744 -22.8117 46 O6a O 26.4153 -22.8316 47 O6a O 38.3951 -22.8331 48 O6a O 35.9543 -22.8102 49 O6a O 32.4057 -27.7425 50 O6a O 29.9648 -27.7655 BOND 52 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 1 6 1 7 4 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 5 10 1 12 2 11 1 13 9 12 1 #Up 14 12 13 1 15 13 14 1 16 14 15 2 17 15 16 1 18 16 17 2 19 17 18 1 20 18 19 2 21 14 19 1 22 6 20 2 23 17 21 1 24 21 22 1 25 22 23 1 26 21 24 2 27 23 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 30 1 33 23 31 1 #Down 34 27 32 2 35 29 33 1 #Up 36 30 34 1 37 34 35 1 38 35 36 1 39 36 37 1 40 37 38 1 41 35 39 2 42 37 40 1 #Down 43 38 41 1 44 41 42 1 45 42 43 2 46 42 44 1 47 31 45 2 48 31 46 1 49 40 47 1 50 40 48 2 51 33 49 1 52 33 50 2 /// ENTRY C19561 Compound NAME 7-Hydroxymethyl-12-methylbenz[a]anthracene; 12-Methylbenz[a]anthracene-7-methanol FORMULA C20H16O EXACT_MASS 272.1201 MOL_WEIGHT 272.34 REACTION R09441 R09444 PATHWAY map00980 Metabolism of xenobiotics by cytochrome P450 map05204 Chemical carcinogenesis - DNA adducts ENZYME 1.14.14.- 2.8.2.14 DBLINKS CAS: 568-75-2 PubChem: 124490233 ChEBI: 82559 ATOM 21 1 C8x C 18.6900 -19.0401 2 C8x C 18.6900 -20.4401 3 C8x C 19.9024 -21.1401 4 C8y C 21.1149 -20.4401 5 C8y C 21.1149 -19.0401 6 C8x C 19.9024 -18.3401 7 C8y C 22.3273 -21.1401 8 C8y C 23.5397 -20.4401 9 C8y C 23.5397 -19.0401 10 C8y C 22.3273 -18.3401 11 C8x C 24.7523 -21.1401 12 C8x C 25.9647 -20.4401 13 C8y C 25.9647 -19.0401 14 C8y C 24.7523 -18.3401 15 C8x C 27.1771 -18.3401 16 C8x C 27.1771 -16.9401 17 C8x C 25.9647 -16.2401 18 C8x C 24.7523 -16.9401 19 C1a C 22.3273 -16.9401 20 C1b C 22.3273 -22.5401 21 O1a O 23.5417 -23.2412 BOND 24 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 2 7 4 7 2 8 7 8 1 9 8 9 1 10 9 10 1 11 5 10 2 12 8 11 2 13 11 12 1 14 12 13 2 15 13 14 1 16 9 14 2 17 13 15 1 18 15 16 2 19 16 17 1 20 17 18 2 21 14 18 1 22 10 19 1 23 7 20 1 24 20 21 1 /// ENTRY C19563 Compound NAME 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone FORMULA C10H13N3O3 EXACT_MASS 223.0957 MOL_WEIGHT 223.23 REACTION R09421 R09431 PATHWAY map00980 Metabolism of xenobiotics by cytochrome P450 map05204 Chemical carcinogenesis - DNA adducts NETWORK nt06250 DNA adduct formation (cancer) ENZYME 1.14.14.1 1.14.14.- DBLINKS PubChem: 124490235 ChEBI: 82561 ATOM 16 1 N5x N 18.0419 -19.7673 2 C8x C 18.0419 -21.1643 3 C8x C 19.2517 -21.8628 4 C8x C 20.4616 -21.1643 5 C8y C 20.4616 -19.7673 6 C8x C 19.2517 -19.0688 7 C5a C 21.6964 -19.0688 8 C1b C 22.9063 -19.7673 9 C1b C 24.1161 -19.0688 10 C1b C 25.3258 -19.7673 11 N1c N 26.5357 -19.0688 12 C1b C 27.7455 -19.7673 13 O5a O 21.7026 -17.6721 14 N2b N 26.5357 -17.6721 15 O3a O 27.7663 -16.9613 16 O1a O 28.9501 -19.0716 BOND 16 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 7 5 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 7 13 2 14 11 14 1 15 14 15 2 16 12 16 1 /// ENTRY C19562 Compound NAME 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate FORMULA C20H16O4S EXACT_MASS 352.0769 MOL_WEIGHT 352.40 REACTION R09444 PATHWAY map00980 Metabolism of xenobiotics by cytochrome P450 map05204 Chemical carcinogenesis - DNA adducts ENZYME 2.8.2.14 DBLINKS CAS: 80733-96-6 PubChem: 124490234 ChEBI: 82560 ATOM 25 1 C8x C 18.6887 -18.6888 2 C8x C 18.6887 -20.0887 3 C8x C 19.9010 -20.7886 4 C8y C 21.1134 -20.0887 5 C8y C 21.1134 -18.6888 6 C8x C 19.9010 -17.9888 7 C8y C 22.3258 -20.7886 8 C8y C 23.5381 -20.0887 9 C8y C 23.5381 -18.6888 10 C8y C 22.3258 -17.9888 11 C8x C 24.7506 -20.7886 12 C8x C 25.9629 -20.0887 13 C8y C 25.9629 -18.6888 14 C8y C 24.7506 -17.9888 15 C8x C 27.1752 -17.9888 16 C8x C 27.1752 -16.5889 17 C8x C 25.9629 -15.8890 18 C8x C 24.7506 -16.5889 19 C1a C 22.3258 -16.5889 20 C1b C 22.3258 -22.1886 21 O2a O 23.5401 -22.8896 22 S4a S 24.9401 -22.8896 23 O1d O 26.3401 -22.8896 24 O1d O 24.9401 -21.4896 25 O1d O 24.9401 -24.2896 BOND 28 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 2 7 4 7 2 8 7 8 1 9 8 9 1 10 9 10 1 11 5 10 2 12 8 11 2 13 11 12 1 14 12 13 2 15 13 14 1 16 9 14 2 17 13 15 1 18 15 16 2 19 16 17 1 20 17 18 2 21 14 18 1 22 10 19 1 23 7 20 1 24 20 21 1 25 21 22 1 26 22 23 2 27 22 24 2 28 22 25 1 /// ENTRY C19565 Compound NAME 4-Hydroxy-1-(3-pyridinyl)-1-butanone FORMULA C9H11NO2 EXACT_MASS 165.0790 MOL_WEIGHT 165.19 REACTION R09435 R09438 PATHWAY map00980 Metabolism of xenobiotics by cytochrome P450 map05204 Chemical carcinogenesis - DNA adducts DBLINKS CAS: 59578-62-0 PubChem: 124490237 ChEBI: 82563 ATOM 12 1 N5x N 18.0389 -19.7641 2 C8x C 18.0389 -21.1608 3 C8x C 19.2485 -21.8592 4 C8x C 20.4582 -21.1608 5 C8y C 20.4582 -19.7641 6 C8x C 19.2485 -19.0657 7 C5a C 21.6928 -19.0657 8 C1b C 22.9025 -19.7641 9 C1b C 24.1121 -19.0657 10 C1b C 25.3216 -19.7641 11 O1a O 26.5313 -19.0657 12 O5a O 21.6990 -17.6692 BOND 12 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 7 5 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 7 12 2 /// ENTRY C19564 Compound NAME 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone FORMULA C9H11N3O2 EXACT_MASS 193.0851 MOL_WEIGHT 193.20 REACTION R09431 R09435 PATHWAY map00980 Metabolism of xenobiotics by cytochrome P450 map05204 Chemical carcinogenesis - DNA adducts NETWORK nt06250 DNA adduct formation (cancer) DBLINKS PubChem: 124490236 ChEBI: 82562 ATOM 14 1 N5x N 18.0419 -19.7673 2 C8x C 18.0419 -21.1643 3 C8x C 19.2517 -21.8628 4 C8x C 20.4616 -21.1643 5 C8y C 20.4616 -19.7673 6 C8x C 19.2517 -19.0688 7 C5a C 21.6964 -19.0688 8 C1b C 22.9063 -19.7673 9 C1b C 24.1161 -19.0688 10 C1b C 25.3258 -19.7673 11 N1b N 26.5357 -19.0688 12 O5a O 21.7026 -17.6721 13 N2b N 26.5357 -17.6721 14 O3a O 27.7663 -16.9613 BOND 14 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 7 5 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 7 12 2 13 11 13 1 14 13 14 2 /// ENTRY C19567 Compound NAME 4-Oxo-1-(3-pyridyl)-1-butanone; gamma-Oxo-3-pyridinebutanal; 4-Oxo-4-(pyridin-3-yl)butanal; 3-Succinoylsemialdehyde-pyridine FORMULA C9H9NO2 EXACT_MASS 163.0633 MOL_WEIGHT 163.17 REACTION R09433 R10103 R10105 PATHWAY map00760 Nicotinate and nicotinamide metabolism map00980 Metabolism of xenobiotics by cytochrome P450 map01100 Metabolic pathways map01120 Microbial metabolism in diverse environments map05204 Chemical carcinogenesis - DNA adducts MODULE M00811 Nicotine degradation, pyrrolidine pathway, nicotine => succinate semialdehyde ENZYME 1.2.1.83 1.4.2.3 DBLINKS CAS: 76014-80-7 PubChem: 124490239 ChEBI: 66879 ATOM 12 1 N5x N 18.0638 -19.7213 2 C8x C 18.0638 -21.1200 3 C8x C 19.2751 -21.8194 4 C8x C 20.4865 -21.1200 5 C8y C 20.4865 -19.7213 6 C8x C 19.2751 -19.0220 7 C5a C 21.7228 -19.0220 8 C1b C 22.9342 -19.7213 9 C1b C 24.1454 -19.0220 10 C4a C 25.3566 -19.7213 11 O5a O 21.7290 -17.6236 12 O4a O 25.3569 -21.0956 BOND 12 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 7 5 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 7 11 2 12 10 12 2 /// ENTRY C19566 Compound NAME 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone FORMULA C10H13N3O3 EXACT_MASS 223.0957 MOL_WEIGHT 223.23 REACTION R09423 R09433 PATHWAY map00980 Metabolism of xenobiotics by cytochrome P450 map05204 Chemical carcinogenesis - DNA adducts NETWORK nt06250 DNA adduct formation (cancer) ENZYME 1.14.14.1 1.14.14.- DBLINKS PubChem: 124490238 ChEBI: 82564 ATOM 16 1 N5x N 18.0419 -19.7673 2 C8x C 18.0419 -21.1643 3 C8x C 19.2517 -21.8628 4 C8x C 20.4616 -21.1643 5 C8y C 20.4616 -19.7673 6 C8x C 19.2517 -19.0688 7 C5a C 21.6964 -19.0688 8 C1b C 22.9063 -19.7673 9 C1b C 24.1161 -19.0688 10 C1c C 25.3258 -19.7673 11 N1c N 26.5357 -19.0688 12 C1a C 27.7455 -19.7673 13 O5a O 21.7026 -17.6721 14 N2b N 26.5357 -17.6721 15 O3a O 27.7663 -16.9613 16 O1a O 25.3261 -21.1399 BOND 16 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 7 5 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 7 13 2 14 11 14 1 15 14 15 2 16 10 16 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 ///