The molecule <smiles>[Na+].Cl[Ru-3](Cl)(Cl)(Cl)([N+]1=CC2=C(N1)C=CC=C2)[N+]1=CC2=C(N1)C=CC=C2</smiles> <smiles>[Na+].Cl[Ru-3](Cl)(Cl)(Cl)([N+]1=CC2=C(N1)C=CC=C2)[N+]1=CC2=C(N1)C=CC=C2</smiles> is A ruthenium coordination entity that is the sodium salt of tetrachloro[bis(1H-indazole)]ruthenate(III). It is a anticancer drug in clinical development for the treatment of solid tumours. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as ruthenium coordination entity .


The molecule <smiles>CC[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CCC[C@]23C)C1</smiles> <smiles>CC[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CCC[C@]23C)C1</smiles> is A carbotricyclic compound that is tetradecahydrophenanthrenewhich is substituted by an ethyl group at position 7 and by methyl groups at positions 1, 1, 4a, and 7 (the 4aR,4bS,7S,8aS,10aS isomer). It is also related to or classified as diterpene  . It is also related to or classified as terpenoid fundamental parent , carbotricyclic compound .


The molecule <smiles>[H][C@@]12CC[C@@](C)(O)[C@H](CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CC[C@@](C)(O)[C@H](CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of copal-8-ol diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O=I(=O)([O-])([O-])[O-]</smiles> <smiles>O=I(=O)([O-])([O-])[O-]</smiles> is (SPY-5)-pentaoxoiodate(3-). It is also related to or classified as pentaoxoiodate(3-)  . It is also related to or classified as trivalent inorganic anion .


The molecule <smiles>Nc1ccccc1C([O-])=O</smiles> <smiles>Nc1ccccc1C([O-])=O</smiles> is an aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as aminobenzoate .


The molecule <smiles>[H][C@@]1(C\C=C(\C)C=C)C(=C)CC[C@]2([H])C(C)(C)CCC[C@@]12C</smiles> <smiles>[H][C@@]1(C\C=C(\C)C=C)C(=C)CC[C@]2([H])C(C)(C)CCC[C@@]12C</smiles> is A diterpene that consists of a labdane skeleton with double bonds at C-8(17), C-12(13) and C-14 (the Z-isomer) and inversion of stereochemistry at the 5, 9 and 10 positions. It is also related to or classified as diterpene  .


The molecule <smiles>C[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O</smiles> is A dipeptide formed from L-lysyl and L-alanyl residues. Its functional parent is L-alanine . Its functional parent is L-lysine . It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@]1(CCC(=C)C=C)C(=C)CC[C@@]2([H])C(C)(C)CCC[C@]12C</smiles> <smiles>[H][C@]1(CCC(=C)C=C)C(=C)CC[C@@]2([H])C(C)(C)CCC[C@]12C</smiles> is A diterpene that consists of a labdane skeleton with double bonds at C-8(17), C-13(16) and C-14. It is also related to or classified as diterpene  .


The molecule <smiles>O=C(C1=CC=C(C=C1)C)CN2C(SC3=C2CCCC3)=[NH2+]</smiles> <smiles>O=C(C1=CC=C(C=C1)C)CN2C(SC3=C2CCCC3)=[NH2+]</smiles> is an iminium ion that is the conjugate acid of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone resulting from the protonation of the imine group; major species at pH 7.3. It is a conjugate acid of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone . It is also related to or classified as iminium ion .


The molecule <smiles>[O]P([O-])([O-])=O</smiles> <smiles>[O]P([O-])([O-])=O</smiles> is tetraoxidophosphate(.2-). It is also related to or classified as phosphate ion , inorganic radical anion , divalent inorganic anion .


The molecule <smiles>CC(C)=CC\C=C(/C)C=C</smiles> <smiles>CC(C)=CC\C=C(/C)C=C</smiles> is A beta-ocimene that consists of octa-1,3,6-triene bearing two methyl substituents at positions 3 and 7 (the 3E-isomer). It has the role of plant metabolite . It is also related to or classified as beta-ocimene  .


The molecule <smiles>S(OC=1C=C2OC(C3=CC(OC)=C(O)C=C3)=CC(=O)C2=C(O)C1OC)(O)(=O)=O</smiles> <smiles>S(OC=1C=C2OC(C3=CC(OC)=C(O)C=C3)=CC(=O)C2=C(O)C1OC)(O)(=O)=O</smiles> is 6-Hydroxyluteolin 6,3'-dimethyl ether 7-sulfate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C</smiles> is an erythromycin cation that is the conjugate acid of erythromycin B, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3. It is also related to or classified as erythromycin cation .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</smiles> <smiles>CCCCC\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis,cis-tetradeca-5,8-dienoic acid. It is also related to or classified as long-chain fatty acyl-CoA  .  It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O</smiles> <smiles>CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O</smiles> is OPC8-CoA. It is a conjugate acid of OPC8-CoA (4-) . It is also related to or classified as organic molecule .


The molecule <smiles>Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c2)S(O)(=O)=O)c2C(O)c3ccccc3C(O)c12)S(O)(=O)=O</smiles> <smiles>Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c2)S(O)(=O)=O)c2C(O)c3ccccc3C(O)c12)S(O)(=O)=O</smiles> is an anthracene that consists of 9,10-dihydroxy-9,10-dihydroanthracene carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively. It has the role of dye . It is a conjugate acid of Reactive Blue 5 quinol form(3-) . It is also related to or classified as arenesulfonic acid , chloro-1,3,5-triazine , diamino-1,3,5-triazine , anthracenes .


The molecule <smiles>CC(C)=CCc1c(O)cc(O)c2c1oc(-c1ccccc1)c(O)c2=O</smiles> <smiles>CC(C)=CCc1c(O)cc(O)c2c1oc(-c1ccccc1)c(O)c2=O</smiles> is A trihydroxyflavone that is  galangin substituted by a prenyl  group at position 8. It has the role of plant metabolite . Its functional parent is galangin .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as trihydroxyflavone .


The molecule <smiles>O1C(CCC2=C1C(O)=C(OC)C=C2)C=3C=C(OC)C(OC)=C(O)C3</smiles> <smiles>O1C(CCC2=C1C(O)=C(OC)C=C2)C=3C=C(OC)C(OC)=C(O)C3</smiles> is 5',8-Dihydroxy-3',4',7-trimethoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is A bile acid taurine conjugate of deoxycholic acid. It has the role of human metabolite . Its functional parent is deoxycholic acid . It is a conjugate acid of taurodeoxycholate . It is also related to or classified as bile acid taurine conjugate .


The molecule <smiles>Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c2)S([O-])(=O)=O)c2C(O)c3ccccc3C(O)c12)S([O-])(=O)=O</smiles> <smiles>Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c2)S([O-])(=O)=O)c2C(O)c3ccccc3C(O)c12)S([O-])(=O)=O</smiles> is the organosulfonate oxoanion that is the trianion of Reactive Blue 5 quinol form, obtained by loss of a proton from each of the sulfo groups; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>C[C@H]([C@@H](NC(=O)N1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C(=O)NC[C@@H]1CCC[C@H](CN)C1)C1=CNC2=C1C=CC=C2</smiles> <smiles>C[C@H]([C@@H](NC(=O)N1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C(=O)NC[C@@H]1CCC[C@H](CN)C1)C1=CNC2=C1C=CC=C2</smiles> is A member of the class of indoles that is (betaS)-beta-methyl-D-tryptophan in which the primary amino group undergoes formal condensation with the carboxy group of 4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidine-1-carboxylic acid and the carboxy group undegoes formal condensation with the amino group of (1R,3S)-cyclohexane-1,3-diyldimethanamine. It is a selective nonpeptidic agonist of the somatostatin subtype-2 (SST2) receptor with Ki of 0.05 nM. It has the role of somatostatin receptor agonist . It has the role of neuroprotective agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzimidazoles , indoles , piperidinecarboxamide , primary amino compound .


The molecule <smiles>[O]P([O-])[O-]</smiles> <smiles>[O]P([O-])[O-]</smiles> is trioxidophosphate(.2-). It is also related to or classified as dihydrogenphosphite  . It is also related to or classified as inorganic radical anion , divalent inorganic anion .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is the glycine conjugate of lithocholic acid. Its functional parent is lithocholic acid . It is a conjugate acid of glycolithocholate . It is also related to or classified as N-acylglycine  . It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>CC(=C)C1CCC(C)(O)OC(=O)C1</smiles> <smiles>CC(=C)C1CCC(C)(O)OC(=O)C1</smiles> is A terpene lactone that is oxepan-2-one bearing an isopropenyl substituent at position 4 as well as hydroxy and methyl substituents at position 7. It is also related to or classified as monoterpenoid , terpene lactone , epsilon-lactone .


The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccccc1C(O)=O</smiles> <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccccc1C(O)=O</smiles> is A beta-D-glucosiduronic acid that is the glucuronide conjugate of salicyclic acid. It has the role of metabolite . Its functional parent is salicylic acid . It is a conjugate acid of 1-salicylate O-glucuronide(1-) . It is also related to or classified as beta-D-glucosiduronic acid , benzoic acids .


The molecule <smiles>NCCCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>NCCCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A dipeptide formed from L-lysine and L-aspartic acid residues. It has the role of metabolite . Its functional parent is L-aspartic acid . Its functional parent is L-lysine . It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C</smiles> <smiles>[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C</smiles> is A tetrahydromethanopterin that is the 5-methyl derivative of 5,6,7,8-tetrahydrosarcinapterin. It is a conjugate acid of 5-methyltetrahydrosarcinapterin(4-) . It is also related to or classified as tetrahydromethanopterin .


The molecule <smiles>C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O</smiles> <smiles>C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O</smiles> is A bile acid that is lithocholic acid carrying an additional oxo substituent at position 7. It has the role of human metabolite . Its functional parent is lithocholic acid . It is a conjugate acid of 7-oxolithocholate .    It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as oxo-5beta-cholanic acid , bile acid , monohydroxy-5beta-cholanic acid .


The molecule <smiles>[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C</smiles> <smiles>[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C</smiles> is A tricarboxylic acid anion obtained by deprotonation of the carboxy and phosphate groups of 5-methyltetrahydrosarcinapterin; major species at pH 7.3. It is also related to or classified as tricarboxylic acid anion , organophosphate oxoanion .


The molecule <smiles>[H][C@@]12[NH+]3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC</smiles> <smiles>[H][C@@]12[NH+]3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC</smiles> is the indole alkaloid cation that is the conjugate acid of 16-hydroxytabersonine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of 16-hydroxytabersonine . It is also related to or classified as indole alkaloid cation .


The molecule <smiles>C[C@@H]1CC[C@H](OC(=O)C1)C(C)C</smiles> <smiles>C[C@@H]1CC[C@H](OC(=O)C1)C(C)C</smiles> is A 7-isopropyl-4-methyloxepan-2-one that has 4R,7S configuration. It has the role of plant metabolite .   It is also related to or classified as 7-isopropyl-4-methyloxepan-2-one  . It is also related to or classified as monoterpenoid , terpene lactone .


The molecule <smiles>CC1(C)C2CC3C(C2)C13C</smiles> <smiles>CC1(C)C2CC3C(C2)C13C</smiles> is A monoterpene that is tricyclo[2.2.1.0(2,6)]heptane bearing a three additional methyl substituents (one at position 1 and two at position 7). It is also related to or classified as monoterpene  .


The molecule <smiles>C[C@H]1CN(CC(=O)NC2=CC3=C(SC4=C(C3)C=CC=C4C3=CC(=O)C=C(O3)N3CCOCC3)C=C2)C[C@@H](C)O1</smiles> <smiles>C[C@H]1CN(CC(=O)NC2=CC3=C(SC4=C(C3)C=CC=C4C3=CC(=O)C=C(O3)N3CCOCC3)C=C2)C[C@@H](C)O1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of [(2R,6S)-2,6-dimethylmorpholin-4-yl]acetic acid with the amino group of 2-(7-amino-9H-thioxanthen-4-yl)-6-(morpholin-4-yl)-4H-pyran-4-one. It is an ATM kinase inhibitor (IC50 = 6.3 nM). It has the role of radiosensitizing agent . It has the role of autophagy inducer . It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor .  It is also related to or classified as secondary carboxamide  . It is also related to or classified as 4-pyranones , morpholines , thioxanthenes , tertiary amino compound .


The molecule <smiles>CC(C)[C@H]1CC[C@H](C)CC1=O</smiles> <smiles>CC(C)[C@H]1CC[C@H](C)CC1=O</smiles> is A menthone that is cyclohexanone substituted by a methyl and an isopropyl group at positions 5 and 2 respectively (the 2R,5S-stereoisomer). It is also related to or classified as menthone  .


The molecule <smiles>CC(CCNC(N)=N)C(=O)C(O)=O</smiles> <smiles>CC(CCNC(N)=N)C(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which C-3 is methyl-substituted and C-5 is substituted by a carbamimidamido group. Its functional parent is valeric acid . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>CC1=C2/[NH2+][C@@](C)([C@@H]3N=C(\C(C)=C4/N=C(/C=C5\N=C\1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC(N)=O)[C@@H]2CCC([O-])=O</smiles> <smiles>CC1=C2/[NH2+][C@@](C)([C@@H]3N=C(\C(C)=C4/N=C(/C=C5\N=C\1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC(N)=O)[C@@H]2CCC([O-])=O</smiles> is tetraanion of hydrogenobyrinic acid a,c-diamide. It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>[H]OP([O])([O-])=O</smiles> <smiles>[H]OP([O])([O-])=O</smiles> is hydroxidotrioxidophosphate(.1-). It is a conjugate acid of tetraoxidophosphate(.2-) . It is also related to or classified as phosphate ion , inorganic radical anion , monovalent inorganic anion .


The molecule <smiles>OC[C@@H](O)C(O)(CO)CO</smiles> <smiles>OC[C@@H](O)C(O)(CO)CO</smiles> is an apiitol that has R-configuration at the chiral centre. It is also related to or classified as apiitol  .


The molecule <smiles>CC1CCC(OC(=O)C1)C(C)C</smiles> <smiles>CC1CCC(OC(=O)C1)C(C)C</smiles> is an epsilon-lactone that is oxepan-2-one which is substituted at positions 4 and 7 by methyl and isopropyl groups, respectively. It is also related to or classified as epsilon-lactone .


The molecule <smiles>[H][C@@]12CN3C(=O)CCC[C@]3([H])[C@@]([H])(C1)C(O)N1CCCC[C@@]21[H]</smiles> <smiles>[H][C@@]12CN3C(=O)CCC[C@]3([H])[C@@]([H])(C1)C(O)N1CCCC[C@@]21[H]</smiles> is A quinolizidine alkaloid that is lupanine bearing a hydroxy substituent at position 17. Its functional parent is lupanine .  It is also related to or classified as hemiaminal  . It is also related to or classified as quinolizidine alkaloid .


The molecule <smiles>CCCCCCCCCC\C=C\CCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCC\C=C\CCCCCCCC(O)=O</smiles> is an icosenoic acid having a trans- double bond at position 9. It is a conjugate acid of gadelaidate . It is also related to or classified as icosenoic acid .


The molecule <smiles>N1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](CNCCC3)C)(=O)=O</smiles> <smiles>N1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](CNCCC3)C)(=O)=O</smiles> is A member of the class of isoquinolines that is the sulfonamide formed by the formal condensation of the sulfo group of 4-methylisoquinoline-5-sulfonic acid with the 1-amino group of (S)-2-methyl-1,4-diazepane. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as isoquinolines , N-sulfonyldiazepane .


The molecule <smiles>[H][C@@]12CN3C(=O)CCC[C@]3([H])[C@@]([H])(C1)C(O)[NH+]1CCCC[C@@]21[H]</smiles> <smiles>[H][C@@]12CN3C(=O)CCC[C@]3([H])[C@@]([H])(C1)C(O)[NH+]1CCCC[C@@]21[H]</smiles> is an organic cation that is the conjugate acid of 17-hydroxylupanine, arising from protonation of the hemiaminal nitrogen; major species at pH 7.3. It is a conjugate acid of 17-hydroxylupanine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C1OCCC(CCCC(CCCC(CCCC2CCC(CCCC(CCCC(CCCC(CCOC(CO)COCCC(CCCC(CCCC(CCCC(CCC(CCCC(CCCC(CCCC(CCOC1CO)C)C)C)CC2)C)C)C)C)C)C)C)C)C)C)C</smiles> <smiles>C1OCCC(CCCC(CCCC(CCCC2CCC(CCCC(CCCC(CCCC(CCOC(CO)COCCC(CCCC(CCCC(CCCC(CCC(CCCC(CCCC(CCCC(CCOC1CO)C)C)C)CC2)C)C)C)C)C)C)C)C)C)C)C</smiles> is glycerol monoalkyl glycerol tetraether (GMGT) lipids are diglycerol tetraether lipids in which the two C40 isoprenoid chains are connected via a C-C bond. Its functional parent is GDGT0 . It is also related to or classified as ether lipid .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O</smiles> is A bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of ursodeoxycholate . It is also related to or classified as C24-steroid , dihydroxy-5beta-cholanic acid , bile acid .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O</smiles> is A 5-oxo monocarboxylic acid anion that is the conjugate base of aminodeoxyfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 5-oxo monocarboxylic acid anion .


The molecule <smiles>C[C@@H](O)CC[C@@H](C)O</smiles> <smiles>C[C@@H](O)CC[C@@H](C)O</smiles> is A hexane-2,5-diol with R-configuration at both the C-2 and C-5 centres. It is also related to or classified as hexane-2,5-diol  .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the configuration of the anomeric centre of the reducing-end N-acetylglucosamine residue is beta. It has the role of epitope . It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc  .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O</smiles> is an andenosine derivative that is futalosine in which the hypoxanthine moiety is replaced by adenine. It is a conjugate acid of aminodeoxyfutalosinate . It is also related to or classified as adenosines , benzoic acids .


The molecule <smiles>CC(O)CCC(C)O</smiles> <smiles>CC(O)CCC(C)O</smiles> is A glycol that is hexane substituted by hydroxy groups at positions 2 and 5. It is one of the principal metabolites of n-hexane. It is also related to or classified as glycol  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1</smiles> <smiles>CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1</smiles> is an optically active form of 1-hydroxylimonen-2-one having (1S,4R)-configuration. It is also related to or classified as 1-hydroxylimonen-2-one  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=5OCOC5C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=5OCOC5C=C4)CO</smiles> is Rothindin. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C\C(C=O)=C/CCC(C)(O)C=C</smiles> <smiles>C\C(C=O)=C/CCC(C)(O)C=C</smiles> is A monoterpenoid that is linalool bearing an oxo substituent at position 8.  It is also related to or classified as tertiary alcohol  . It is also related to or classified as enal  . It is also related to or classified as monoterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is A fatty acid phytyl ester resulting from the formal condensation of the hydroxy group of phytol with the carboxy group of hexadecanoic acid. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as fatty acid phytyl ester  . It is also related to or classified as hexadecanoate ester  .


The molecule <smiles>C=C([C@H]1CC(OC(CC1)(C)O)=O)C</smiles> <smiles>C=C([C@H]1CC(OC(CC1)(C)O)=O)C</smiles> is A 7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has R configuration at position 4. It is also related to or classified as 7-hydroxy-4-isopropenyl-7-methyloxepan-2-one  .


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is an erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. Its functional parent is erythronolide A . It is also related to or classified as erythromycin .


The molecule <smiles>[O-]C(=O)C1=CC=C(C=C1O)Cl</smiles> <smiles>[O-]C(=O)C1=CC=C(C=C1O)Cl</smiles> is 4-chlorosalicylate. Its functional parent is salicylate . It is also related to or classified as chlorobenzoate , monohydroxybenzoate .


The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=C(O)C(OC)=C(OC)C=C3</smiles> <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=C(O)C(OC)=C(OC)C=C3</smiles> is Isomucronulatol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=C)[C@H]1CC[C@@](C)(O)C(=O)C1</smiles> <smiles>CC(=C)[C@H]1CC[C@@](C)(O)C(=O)C1</smiles> is an optically active form of 1-hydroxylimonen-2-one having (1R,4S)-configuration. It is also related to or classified as 1-hydroxylimonen-2-one  .


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is an erythromycin cation that is the conjugate acid of erythromycin C, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3. It is a conjugate acid of erythromycin C . It is also related to or classified as erythromycin cation .


The molecule <smiles>O=C1C=C(OC(=C1)C1=CC=CC2=C1SC1=C(S2)C=CC=C1)N1CCOCC1</smiles> <smiles>O=C1C=C(OC(=C1)C1=CC=CC2=C1SC1=C(S2)C=CC=C1)N1CCOCC1</smiles> is A member of the class of thianthrenes that is thianthrene substituted by a 6-(morpholin-4-yl)-4-oxo-4H-pyran-2-yl group at position 1. It is potent inhibitor of ATM kinase. It has the role of radiosensitizing agent . It has the role of autophagy inducer . It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of neuroprotective agent . It has the role of apoptosis inducer . It is also related to or classified as 4-pyranones , morpholines , thianthrenes .


The molecule <smiles>C([C@H](CO)O)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O</smiles> <smiles>C([C@H](CO)O)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O</smiles> is A phosphatidylglycerol in which the phosphatidyl acyl groups are both tetradecanoyl (myristoyl). It is a conjugate acid of ditetradecanoyl phosphatidylglycerol(1-) . It is also related to or classified as phosphatidylglycerol  .


The molecule <smiles>OC(=O)c1ccc2c(O)ccc(O)c2c1</smiles> <smiles>OC(=O)c1ccc2c(O)ccc(O)c2c1</smiles> is A naphthalenediol that is naphthalene-1,4-diol bering a carboxy substituent at position 6. It is a conjugate acid of 1,4-dihydroxy-6-naphthoate .   It is also related to or classified as naphthohydroquinone  . It is also related to or classified as naphthalenediols , monocarboxylic acid .


The molecule <smiles>O=C1C=C(OC(=C1)C1=CC=CC2=C1SC1=C(S2)C=CC=C1)N1CCCCC1</smiles> <smiles>O=C1C=C(OC(=C1)C1=CC=CC2=C1SC1=C(S2)C=CC=C1)N1CCCCC1</smiles> is A member of the class of thianthrenes that is thianthrene substituted by a 4-oxo-6-(piperidin-1-yl)-4H-pyran-2-yl group at position 1. It is a weakly active inhibitor of ATM kinase. It is also related to or classified as 4-pyranones , piperidines , thianthrenes .


The molecule <smiles>[H]OP([O-])(=O)O[O]</smiles> <smiles>[H]OP([O-])(=O)O[O]</smiles> is (dioxido)hydroxidodioxidophosphate(.1-). It is a conjugate acid of (dioxido)trioxidophosphate(.2-) . It is also related to or classified as phosphorus oxoanion , inorganic radical anion , monovalent inorganic anion .


The molecule <smiles>Oc1ccc(O)c2cc(ccc12)C([O-])=O</smiles> <smiles>Oc1ccc(O)c2cc(ccc12)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 1,4-dihydroxy-6-naphthoic acid, arising from deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H](O)CC[C@H](C)O</smiles> <smiles>C[C@H](O)CC[C@H](C)O</smiles> is A hexane-2,5-diol with S-configuration at both the C-2 and C-5 centres. It is also related to or classified as hexane-2,5-diol  .


The molecule <smiles>COc1ccccc1</smiles> <smiles>COc1ccccc1</smiles> is A monomethoxybenzene that is benzene substituted by a methoxy group. It has the role of plant metabolite . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> <smiles>COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A 3-demethylubiquinol in which the polyprenyl chain contains 6 prenyl units. It is also related to or classified as 3-demethylubiquinol  .


The molecule <smiles>N[C@@H](Cc1c[nH]cn1)C(=O)NCC(O)=O</smiles> <smiles>N[C@@H](Cc1c[nH]cn1)C(=O)NCC(O)=O</smiles> is A dipeptide formed from L-histidine and glycine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>OC1O[C@@]2(CCC(=O)c3cc(ccc23)C([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>OC1O[C@@]2(CCC(=O)c3cc(ccc23)C([O-])=O)[C@@H](O)[C@H]1O</smiles> is A benzoate anion that is the conjugate base of cyclic dehypoxanthinylfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is futalosinate . It is also related to or classified as benzoates .


The molecule <smiles>CCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> <smiles>CCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is A fatty acid phytyl ester resulting from the formal condensation of the hydroxy group of phytol with the carboxy group of decanoic acid. It has the role of Arabidopsis thaliana metabolite . Its functional parent is decanoic acid . It is also related to or classified as fatty acid phytyl ester  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCC(O)=O</smiles> is A hexadecatrienoic acid having Z double bonds at positions 7, 10 and 13. It is a conjugate acid of (7Z,10Z,13Z)-hexadecatrienoate . It is also related to or classified as hexadecatrienoic acid , omega-3 fatty acid .


The molecule <smiles>OC1O[C@@]2(CCC(=O)c3cc(ccc23)C(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>OC1O[C@@]2(CCC(=O)c3cc(ccc23)C(O)=O)[C@@H](O)[C@H]1O</smiles> is A oxaspiro compound obtained by formal spirocyclisation of dehypoxanthinylfutalosine. Its functional parent is futalosine . It is a conjugate acid of cyclic dehypoxanthinylfutalosinate(1-) . It is also related to or classified as benzoic acids , oxaspiro compound .


The molecule <smiles>[H][C@]12C[C@]3([H])[C@]([H])(C1=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O</smiles> <smiles>[H][C@]12C[C@]3([H])[C@]([H])(C1=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O</smiles> is A diterpene alkaloid that is a phytotoxin produced by several Delphinium species. It has the role of phytotoxin .  It is also related to or classified as ether  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as dicarboximide  . It is also related to or classified as diterpene alkaloid , benzoate ester , organic heteropolycyclic compound , pyrrolidinone , tertiary amino compound .


The molecule <smiles>O.[Cl-].CCN1CC(CC[NH+]2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1</smiles> <smiles>O.[Cl-].CCN1CC(CC[NH+]2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1</smiles> is the monohydrate form of doxapram hydrochloride. A central and respiratory stimulant with a brief duration of action, it is used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has the role of central nervous system stimulant . It is also related to or classified as hydrate .


The molecule <smiles>CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(O)=O</smiles> is an 11-HETE in which the chiral centre at position 11 has R-configuration. It is a conjugate acid of 11(R)-HETE(1-) . It is also related to or classified as 11-HETE  .


The molecule <smiles>[Na+].[NH3+][C@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>[Na+].[NH3+][C@H](CCC([O-])=O)C([O-])=O</smiles> is an optically active form of monosodium glutamate having D-configuration. It is also related to or classified as monosodium glutamate  .


The molecule <smiles>CCCCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> <smiles>CCCCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is A fatty acid phytyl ester resulting from the formal condensation of the hydroxy group of phytol with the carboxy group of dodecanoic acid. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as fatty acid phytyl ester  . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>CCCCC\C=C/C=C/C(O)C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C=C/C(O)C\C=C/C\C=C/CCCC(O)=O</smiles> is A HETE that is (5Z,8Z,12E,14Z)-icosa-5,8,12,14-tetraenoic acid substituted at position 11 by a hydroxy group. It has the role of mouse metabolite . Its functional parent is icosa-5,8,12,14-tetraenoic acid . It is a conjugate acid of 11-HETE(1-) . It is also related to or classified as HETE .


The molecule <smiles>[Na+].[NH3+][C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>[Na+].[NH3+][C@@H](CCC([O-])=O)C([O-])=O</smiles> is an optically active form of monosodium glutamate having L-configuration. It has the role of flavouring agent . It is also related to or classified as monosodium glutamate  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is A fatty acid phytyl ester resulting from the formal condensation of the hydroxy group of phytol with the carboxy group of all-cis-7,10,13-hexadecatrienoic acid. It has the role of Arabidopsis thaliana metabolite . Its functional parent is all-cis-7,10,13-hexadecatrienoic acid . It is also related to or classified as fatty acid phytyl ester  .


The molecule <smiles>[C@@]12([C@](C(C=3C(=C4C(=CC=CC4=C(C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O)[H]</smiles> <smiles>[C@@]12([C@](C(C=3C(=C4C(=CC=CC4=C(C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O)[H]</smiles> is anhydrotetracycline. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as tetracyclines .


The molecule <smiles>[H][C@@]1(CNc2[nH]c(N)nc(=O)c2N1)[C@H](O)[C@H](C)O</smiles> <smiles>[H][C@@]1(CNc2[nH]c(N)nc(=O)c2N1)[C@H](O)[C@H](C)O</smiles> is A 5,6,7,8-tetrahydrobiopterin in which the 1,2-dihydroxypropyl group has (1S,2S)-configuration. It is also related to or classified as 5,6,7,8-tetrahydrobiopterin  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is A fatty acid phytyl ester resulting from the formal condensation of the hydroxy group of phytol with the carboxy group of tetradecanoic acid. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as fatty acid phytyl ester  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O</smiles> <smiles>NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O</smiles> is A dipeptide formed from two L-lysine residues. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C([O-])=O</smiles> <smiles>[H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C([O-])=O</smiles> is the conjugate base of Photinus luciferin; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H](O)[C@@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O</smiles> <smiles>C[C@H](O)[C@@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O</smiles> is A 7,8-dihydrobiopterin in which the 1,2-dihydroxypropyl group has (1S,2S)-configuration. It is also related to or classified as 7,8-dihydrobiopterin  .


The molecule <smiles>[NH3+]CCC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1</smiles> <smiles>[NH3+]CCC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1</smiles> is A primary ammonium ion that is the conjugate acid of 3-iodothyronamine resulting from the protonation of the amino group; Major microspecies at pH 7.3. It is a conjugate acid of 3-iodothyronamine . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C</smiles> <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C</smiles> is an androstanoid that is 5alpha-androstane having a hydroxy substituent at the 3alpha-position and an oxo group at the 17-position. It is a metabolite of dehydroepiandrosterone . It has the role of pheromone . It has the role of anticonvulsant . It has the role of androgen . It has the role of mouse metabolite . It has the role of human metabolite . It has the role of human urinary metabolite . It has the role of human blood serum metabolite .  It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as C19-steroid , androstanoid .


The molecule <smiles>C\C(CC\C=C(/C)C=O)=C/C=O</smiles> <smiles>C\C(CC\C=C(/C)C=O)=C/C=O</smiles> is A monoterpenoid that is geranial bearing an oxo substituent at position 8.   It is also related to or classified as enal  . It is also related to or classified as monoterpenoid , dialdehyde .


The molecule <smiles>C\C(CO)=C/CC\C(C)=C\C=O</smiles> <smiles>C\C(CO)=C/CC\C(C)=C\C=O</smiles> is A monoterpenoid that is geranial bearing a hydroxy substituent at position 8.  It is also related to or classified as prenols  . It is also related to or classified as enal  . It is also related to or classified as monoterpenoid .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)/C=C/C6=CC(O)=C(O)C=C6</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)/C=C/C6=CC(O)=C(O)C=C6</smiles> is Madreselvin B. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C\C(CC\C=C(/C)C=O)=C/CO</smiles> <smiles>C\C(CC\C=C(/C)C=O)=C/CO</smiles> is A monoterpenoid that is geraniol bearing an oxo substituent at position 8.  It is also related to or classified as prenols  . It is also related to or classified as enal  . It is also related to or classified as monoterpenoid .


The molecule <smiles>OC(=O)C[C@@H](N)CC(C)C</smiles> <smiles>OC(=O)C[C@@H](N)CC(C)C</smiles> is (S)-3-Amino-5-methylhexanoic acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@@]12CCC3C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]</smiles> <smiles>[H][C@@]12CCC3C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]</smiles> is androstane-3alpha,17beta-diol. It is also related to or classified as androstane-3,17-diol  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3alpha-hydroxy steroid  .


The molecule <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C=C(O)C=C3C([C@]2(C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)OC1(C)C)=O</smiles> <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C=C(O)C=C3C([C@]2(C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)OC1(C)C)=O</smiles> is Napyradiomycin B7a. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O(CCCCCCCCCCC)C(=O)C(N(C)C(OC)=O)C</smiles> <smiles>O(CCCCCCCCCCC)C(=O)C(N(C)C(OC)=O)C</smiles> is Alanine, N-methyl-N-methoxycarbonyl-, undecyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C(C#N)[C@@H](C(=O)O)N</smiles> is a cyanoamino acid that is the 3-cyano-derivative of L-alanine. It has a role as an Escherichia coli metabolite, a human metabolite and a mouse metabolite. It is a cyanoamino acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a 3-cyano-L-alaninate. It is a tautomer of a 3-cyano-L-alanine zwitterion.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H]2C(=CCCC2(C)C)C)/C)/C</smiles> is a carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3 with R-stereochemistry. It derives from a hydride of a (6'R)-beta,epsilon-carotene.


The molecule <smiles>O[C@@H](CS)[C@H](O)CS</smiles> <smiles>O[C@@H](CS)[C@H](O)CS</smiles> is the meso-diastereomer of 1,4-dimercaptobutane-2,3-diol; a sulfur-containing sugar derived from the monosaccharide erythrose; and an epimer of dithiothreitol. It has the role of reducing agent . It is also related to or classified as 1,4-dimercaptobutane-2,3-diol  .


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO</smiles> is N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a steroidal-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of ursodeoxycholoyl-CoA; major species at pH 7.3. It is a conjugate base of an ursodeoxycholoyl-CoA.


The molecule <smiles>Cc1nc(NCCC[C@H](N)C(O)=O)nc(C)c1O</smiles> <smiles>Cc1nc(NCCC[C@H](N)C(O)=O)nc(C)c1O</smiles> is A member of the class of hydroxypyrimidines obtained by cyclocondensation of L-arginine and methylglyoxal; a methyl glyoxal-derived advanced glycation end-product (AGE) in familial amyloidotic polyneuropathy and human cancers. It has the role of epitope . It is also related to or classified as hydroxypyrimidine , non-proteinogenic alpha-amino acid , L-arginine derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxytetracosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxytetracoscanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3S)-3-hydroxytetracosanoyl-CoA.


The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCC)CCCCO</smiles> <smiles>O(C(=O)CCCCCCCCCCCCCCC)CCCCO</smiles> is Palmitic acid, 4-hydroxybutyl ester. It is also related to or classified as fatty acid ester  .


The molecule <smiles>C1=CC(=CC=C1CSC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl</smiles> is a member of the class of imidazoles that is 1-ethyl-1H-imidazole in which one of the hydrogens of the methyl group is replaced by a (4-chlorobenzyl)sulfanediyl group while a second is replaced by a 2,4-dichlorophenyl group. It is a member of imidazoles, an organic sulfide, a dichlorobenzene and a member of monochlorobenzenes.


The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)O)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-hexaprenyl group at position 6. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a polyprenylbenzoquinone and a member of monohydroxy-1,4-benzoquinones.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-alpha-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34</smiles> <smiles>CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34</smiles> is A cationic fluorescent dye derived from a xanthene-based heteroheptacycle. It has the role of fluorochrome . It is also related to or classified as iminium ion , organic heteroheptacyclic compound .


The molecule <smiles>OC1CCN[C@@H]1C(O)=O</smiles> <smiles>OC1CCN[C@@H]1C(O)=O</smiles> is the L-stereoisomer of 3-hydroxyproline. It is also related to or classified as 3-hydroxyproline  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-proline derivative .


The molecule <smiles>Nc1nc(N)c2nc[nH]c2n1</smiles> <smiles>Nc1nc(N)c2nc[nH]c2n1</smiles> is A member of the class of 2,6-diaminopurines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by amino groups. It has the role of antineoplastic agent . Its functional parent is adenine . It is also related to or classified as 2,6-diaminopurines , primary amino compound .


The molecule <smiles>CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O</smiles> is the arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4. It is an arenesulfonic acid and a C-nitro compound.


The molecule <smiles>Cl[C@H]1C=C2C(=O)C3=C(O)C=C(O)C=C3C([C@]2(C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)OC1(C)C)=O</smiles> <smiles>Cl[C@H]1C=C2C(=O)C3=C(O)C=C(O)C=C3C([C@]2(C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)OC1(C)C)=O</smiles> is Napyradiomycin B7b. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC1=CC2=C(O1)C=C3N2C=NN(C3=O)CC(=O)OC</smiles> <smiles>CC1=CC2=C(O1)C=C3N2C=NN(C3=O)CC(=O)OC</smiles> is 2-(7-methyl-4-oxo-3-furo[3,4]pyrrolo[3,5-c][1,2,4]triazinyl)acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C[C@]1(OC[C@@H]2[C@H](O1)[C@@H]([C@H](C(O2)O)O)O)C(=O)O</smiles> is a monosaccharide derivative consisting of D-galactose having a 1-carboxyethylidene group masking the 4-and 6-positions. It is a monosaccharide derivative and a monocarboxylic acid. It derives from a D-galactopyranose.


The molecule <smiles>[33S]</smiles> <smiles>[33S]</smiles> is the stable isotope of sulfur with relative atomic mass 32.9714585, 0.75 atom percent natural abundance, and nuclear spin (3)/2. It is also related to or classified as sulfur atom  .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-9-hydroxynon-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-9-hydroxynon-2-enoic acid. It is a conjugate acid of an oscr#3(1-).


The molecule <smiles>C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O</smiles> is a citrate(2-) that is the conjugate base of 3,4-dicarboxy-3-hydroxybutanoate. It is a conjugate base of a 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate and a 3,4-dicarboxy-3-hydroxybutanoate. It is a tautomer of a 3-carboxy-3-hydroxypentanedioate.


The molecule <smiles>N[C@@H](Cc1c[nH]c2c(O)cccc12)C(O)=O</smiles> <smiles>N[C@@H](Cc1c[nH]c2c(O)cccc12)C(O)=O</smiles> is an optically active form of 7-hydroxytryptophan having L-configuration.  It is also related to or classified as 7-hydroxytryptophan  . It is also related to or classified as L-tryptophan derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@H]1C)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain forty carbons in total with six double bonds. It has the role of metabolite . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CCOC(=O)N1CCN(CC1)C(=O)CCN2C(=O)C3=C(C=CS3)NC2=O</smiles> <smiles>CCOC(=O)N1CCN(CC1)C(=O)CCN2C(=O)C3=C(C=CS3)NC2=O</smiles> is 4-[3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-oxopropyl]-1-piperazinecarboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a C-glycosyl compound that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a dihydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from an isovitexin.


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A beta-D-Galp-(1->3)-D-Glcp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-glucose . Its functional parent is beta-D-galactose . It is also related to or classified as beta-D-Galp-(1->3)-D-Glcp  .


The molecule <smiles>CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl</smiles> is 3-Isopropylimino-3,5-dihydro-phenazine in which the hydrogen at position 5 is substituted substituted by a 4-chlorophenyl group, and that at position 2 is substituted by a (4-chlorophenyl)amino group. A dark red crystalline solid, clofazimine is an antimycobacterial and is one of the main drugs used for the treatment of multi-bacillary leprosy. However, it can cause red/brown discolouration of the skin, so other treatments are often preferred in light-skinned patients. It has a role as a leprostatic drug, a non-steroidal anti-inflammatory drug and a dye. It is a member of phenazines and a member of monochlorobenzenes.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)NCC(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC5=CN=CN5)C(=O)N[C@@H](CC6=CN=CN6)C(=O)O)N</smiles> is an oligopeptide comprising L-tryptophan, L-tyrosine, glycine, L-tyrosine, and two L-histidine residues coupled in sequence by peptide linkages. It has a role as an epitope.


The molecule <smiles>OC1=C(C(C)(C)C)C=C(C=C1C(C)(C)C)CCC(OC)=O</smiles> <smiles>OC1=C(C(C)(C)C)C=C(C=C1C(C)(C)C)CCC(OC)=O</smiles> is Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester. It is also related to or classified as alkylbenzene  .


The molecule <smiles>C[N+](C)(C)CC(=O)[O-].O</smiles> is a hydrate that is the monohydrate form of glycine betaine. It has a role as a fundamental metabolite. It contains a N,N,N-trimethylglycinium.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CSC(N2)[C@H]3CSC(=N3)C4=CC=CC=C4O)O)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of yersiniabactin, obtained from the deprotonation of the carboxy group. It is the major species at pH 7.3. It is a conjugate base of a yersiniabactin.


The molecule <smiles>[H][C@@]12N3CC[C@]11C(Nc4cc(OC)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC</smiles> <smiles>[H][C@@]12N3CC[C@]11C(Nc4cc(OC)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC</smiles> is the 16-methoxy derivative of tabersonine. Its functional parent is tabersonine . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound , tertiary amino compound , monoterpenoid indole alkaloid .


The molecule <smiles>[NH3+][C@@H](CS([O-])(=O)=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CS([O-])(=O)=O)C([O-])=O</smiles> is A L-alpha-amino acid anion that is the conjugate base of L-cysteic acid arising from deprotonation of the carboxy and sulfo groups and protonation of the amino group; major species at pH 7.3. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO</smiles> is N-[[(4R,5S)-8-(4-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>[32S]</smiles> <smiles>[32S]</smiles> is the stable isotope of sulfur with relative atomic mass 31.972071. The most abundant (95.02 atom percent) isotope of naturally occurring sulfur. It is also related to or classified as sulfur atom  .


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3([C@@H]1CCC3C)O</smiles> is a tricyclic sesquiterpenoid obtained by formal hydration across the endocyclic double bond of (-)-alpha-gurjunene It is a carbotricyclic compound, a sesquiterpenoid and a tertiary alcohol. It derives from a (-)-alpha-gurjunene.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)O</smiles> is A C21-steroid that is pregnane which contains a double bond between positions 4 and 5 and is substituted by an oxo group at position 3 and by hydroxy groups at the 17alpha and 20 positions.   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 20-hydroxy steroid .


The molecule <smiles>N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)C3)CC(=O)N</smiles> <smiles>N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)C3)CC(=O)N</smiles> is A nucleoside monophosphate analogue that is dAMP in which one of the exocyclic amino hydrogens is replaced by a carbamoylmethyl group. It has the role of Mycoplasma genitalium metabolite . Its functional parent is 2'-deoxyadenosine 5'-monophosphate .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as amino acid amide , glycine derivative , nucleoside monophosphate analogue .


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H](C4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by beta-hydroxy groups at positions 3 and 6. It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 5beta-hydroxy steroid and an ergostanoid.


The molecule <smiles>CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\[C@H](O)C[C@](C)(O)\C=C\1</smiles> <smiles>CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\[C@H](O)C[C@](C)(O)\C=C\1</smiles> is A cembrane diterpenoid obtained from tobacco and shown to have antitumour-promoting activity. It has the role of antineoplastic agent . It is also related to or classified as cembrane diterpenoid .


The molecule <smiles>S(=O)(=O)(C1=CC=C2C(=C1)C(C(N2C)=O)=O)N3CC(CC(C3)C)C</smiles> <smiles>S(=O)(=O)(C1=CC=C2C(=C1)C(C(N2C)=O)=O)N3CC(CC(C3)C)C</smiles> is 5-(3,5-Dimethylpiperidin-1-yl)sulfonyl-1-methylindole-2,3-dione. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>CC1=CC(=C2C(=C1OCC=C(C)C)C(OC3=C(C2=O)C(=C(C=C3)CC=C(C)C)O)O)O</smiles> is a dibenzooxepine that is dibenzo[b,e]oxepin-11(6H)-one which is substituted by hydroxy groups at positions 1, 6, and 10, a 3,3-dimethylallyl group at position 2, a 3,3-dimethylallyloxy group at position 7, and a methyl group at position 8. It is a lactol, a cyclic ketone, a dibenzooxepine, an arugosin A and a polyphenol. It is a tautomer of an arugosin A (hydroxy-aldehyde form).


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C=C\\C(=O)[C@H](C/C=C\\CCC(=O)[O-])O)O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 8-oxoresolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an oxo fatty acid anion. It is a conjugate base of an 8-oxoresolvin D1.


The molecule <smiles>CC(C)=CCNc1ncn(CC[C@H](N)C(O)=O)c2ncnc12</smiles> <smiles>CC(C)=CCNc1ncn(CC[C@H](N)C(O)=O)c2ncnc12</smiles> is A 6-isopentenylaminopurine having a 3-amino-3-carboxypropyl group attached at the 3-position. Its functional parent is butyric acid . It is a conjugate acid of discadenine(1-) . It is also related to or classified as 6-isopentenylaminopurine , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C#CCCO</smiles> is a terminal acetylenic compound that is but-1-yne with one of the methyl hydrogens substituted by a hydroxy group. It is a terminal acetylenic compound and a member of butyn-1-ols.


The molecule <smiles>O[C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O</smiles> <smiles>O[C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O</smiles> is an aminodisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-mannopyranosyl group. Its functional parent is N-acetyl-beta-D-glucosamine . Its functional parent is alpha-D-mannose . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>CC(=C)C(O)=O</smiles> <smiles>CC(=C)C(O)=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a methyl group. Its functional parent is acrylic acid . It is a conjugate acid of methacrylate . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)N)O</smiles> is a cationic phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group. It is a phosphosphingolipid, a quaternary ammonium ion and a member of phosphocholines. It derives from a sphingosine. It is a conjugate acid of a sphingosine-1-phosphocholine. It is a tautomer of a sphingosine-1-phosphocholine(1+).


The molecule <smiles>O(CCCCCCC)C(=O)C(OCCC)=O</smiles> <smiles>O(CCCCCCC)C(=O)C(OCCC)=O</smiles> is Oxalic acid, heptyl propyl ester. It is also related to or classified as dicarboxylic acid .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> is 4-fluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)[C@@H]4[C@H](OC5=C4C=C(C=C5)/C=C/C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O</smiles> is a benzofuran-derived stilbenoid that is a homotrimer obtained by cyclotrimerisation of resveratrol. It is isolated from Dryobalanops oblongifolia. It has a role as a plant metabolite. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol.


The molecule <smiles>C(CCCCCCC)CCCCC=1C(=CC=CC1)S(O)(=O)=O</smiles> <smiles>C(CCCCCCC)CCCCC=1C(=CC=CC1)S(O)(=O)=O</smiles> is A member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 2 of the phenyl ring is substituted by a dodecyl group. It has the role of animal metabolite . It is also related to or classified as dodecylbenzenesulfonic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C.[I-]</smiles> is an organic iodide salt. It has a role as a fluorochrome. It contains a diIC18(7)(1+). It derives from a C7-indocyanine.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@@H]2OP(O)(=O)OC[C@H]2O1</smiles> <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@@H]2OP(O)(=O)OC[C@H]2O1</smiles> is 3',5'-cyclic dAMP. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 3',5'-cyclic purine nucleotide .


The molecule <smiles>CC=CC1=CC(=C(C=C1)OS(=O)(=O)O)OC</smiles> is a phenylpropanoid that is isoeugenol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a monomethoxybenzene and a phenylpropanoid. It derives from an isoeugenol. It is a conjugate acid of an isoeugenol sulfate(1-).


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)[C@H](C)CO</smiles> is N-[[(4S,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O</smiles> is an N-acetylmannosamine having D-configuration. It has a role as a bacterial metabolite. It is a N-acyl-D-mannosamine, a N-acetyl-D-hexosamine and a N-acetylmannosamine.


The molecule <smiles>CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is a 5-methyltetrahydrofolate and a dicarboxylic acid dianion. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-methyltetrahydrofolic acid.


The molecule <smiles>C(=O)(O)[C@@H](N)CC(C)(C)O</smiles> <smiles>C(=O)(O)[C@@H](N)CC(C)(C)O</smiles> is the L-enantiomer of 4-hydroxyleucine. It is also related to or classified as 4-hydroxyleucine  . It is also related to or classified as L-leucine derivative .


The molecule <smiles>CCCCCCCCO</smiles> <smiles>CCCCCCCCO</smiles> is an octanol carrying the hydroxy group at position 1. It has the role of antifungal agent . It has the role of fuel additive . It has the role of plant metabolite . It has the role of bacterial metabolite . It has the role of kairomone . It is also related to or classified as primary alcohol  . It is also related to or classified as octanol .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C)C)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a neuroprotective agent and a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an enoate ester, an organic heterotetracyclic compound and an oxacycle. It derives from a tiglic acid.


The molecule <smiles>C1=CC2=C(C=CN=C2C=C1Cl)NNC(=S)NC3=C(C=C(C=C3)Cl)Cl</smiles> <smiles>C1=CC2=C(C=CN=C2C=C1Cl)NNC(=S)NC3=C(C=C(C=C3)Cl)Cl</smiles> is 1-[(7-chloro-4-quinolinyl)amino]-3-(2,4-dichlorophenyl)thiourea.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .


The molecule <smiles>CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)CCCCCN</smiles> is an analogue of pelitinib where the 4-(dimethylamino)but-2-enoyl group is replaced by 6-aminohexanoyl. It is an aminoquinoline, a monocarboxylic acid amide, a nitrile, an organofluorine compound and an organochlorine compound. It derives from a pelitinib.


The molecule <smiles>CC1(C)OB(OC1(C)C)B1OC(C)(C)C(C)(C)O1</smiles> <smiles>CC1(C)OB(OC1(C)C)B1OC(C)(C)C(C)(C)O1</smiles> is A 1,3,2-dioxaborolane that is 4,4,5,5-tetramethyl-1,3,2-dioxaborolane in which the boron hydrogen at position 2 is replaced by a 4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl group. It is a reagent used in organic synthesis to synthesise pinacol boronic esters. It has the role of EC 3.4.24.24 (gelatinase A) inhibitor . It is also related to or classified as 1,3,2-dioxaborolane .


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)[C@@H](C)CO</smiles> is N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)N)O</smiles> is a UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine(1-).


The molecule <smiles>C[N+](C)(C)[C@@H](CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O</smiles> <smiles>C[N+](C)(C)[C@@H](CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O</smiles> is A quaternary ammonium ion consisting of L-histidine with a 3-(trimethylammonio)-3-carboxypropyl group at the 2-position of the the imidazole ring. It is a conjugate acid of diphthinate . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid with the hydroxy group of ethanol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>CCC(=O)OP(O)(O)=O</smiles> <smiles>CCC(=O)OP(O)(O)=O</smiles> is the phosphate ester of propanoic acid. It has the role of Escherichia coli metabolite . Its functional parent is propionic acid . It is a conjugate acid of propanoyl phosphate(2-) . It is also related to or classified as acyl monophosphate  .


The molecule <smiles>C/C(=C\\CC/C(=C/C(=O)OC)/C)/CC[C@@H](C(C)(C)O)O</smiles> is a sesquiterpenoid, a methyl ester, a tertiary alcohol, a secondary alcohol, a diol and an enoate ester.


The molecule <smiles>OC(=O)N(CC)CC</smiles> <smiles>OC(=O)N(CC)CC</smiles> is Diethylcarbamic acid. Its functional parent is carbonic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]\\4([C@H]3CC/C4=C/C(=O)OC)C</smiles> is a steroid ester that is methyl (17E)-pregna-4,17-dien-21-oate substituted by oxo groups at positions 3 and 11. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, a steroid ester and a methyl ester. It derives from a hydride of a pregnane.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2COS(=O)(=O)O)O)NC(C)=O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2COS(=O)(=O)O)O)NC(C)=O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O</smiles> is beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp6S in which the anomeric configuration of the glucose residue is beta. It is also related to or classified as beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc6S  .


The molecule <smiles>CN(C)CCC1=C2C(=C(C(=C1SC)OC)OC)SC3=C(C(=C(C(=C3SSC4=C(C(=C(C(=C4S2)OC)OC)SC)CCN(C)C)CCN(C)C)SC)OC)OC</smiles> is an organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an animal metabolite, a marine metabolite and an antineoplastic agent. It is an aromatic ether, an aryl sulfide, a tertiary amino compound, an organic heterotetracyclic compound and an organosulfur heterocyclic compound.


The molecule <smiles>[O-]C(CC[N+]([O-])=O)=O</smiles> <smiles>[O-]C(CC[N+]([O-])=O)=O</smiles> is the conjugate base of 3-nitropropanoic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CN1CCN(CC1)CC(=C2C(=O)OC(=N2)C3=CC=CC=C3)N(C)C</smiles> <smiles>CN1CCN(CC1)CC(=C2C(=O)OC(=N2)C3=CC=CC=C3)N(C)C</smiles> is 4-[1-(dimethylamino)-2-(4-methyl-1-piperazinyl)ethylidene]-2-phenyl-5-oxazolone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O</smiles> is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (4-fluorophenyl)(propan-2-yl)amino group at position 2. It is metabolite of the herbicide flufenacet. It has a role as a marine xenobiotic metabolite. It is a member of monofluorobenzenes, an organosulfonic acid and an aromatic amide.


The molecule <smiles>[H][C@]1(CC[C@@]2(C)CCC=C(C)[C@]2([H])C1)C(C)=C</smiles> <smiles>[H][C@]1(CC[C@@]2(C)CCC=C(C)[C@]2([H])C1)C(C)=C</smiles> is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic (2R,4aR,8aR)-configuration.. It has the role of plant metabolite . It is also related to or classified as octahydronaphthalenes , selinene .


The molecule <smiles>CC(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)NCC4=CC=CC=C4)O</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of (2S)-2-{3-[(tert-butoxycarbonyl)amino]-2-oxopyridin-1(2H)-yl}-3-cyclopropylpropanoic acid with the primary amino group of (2R,3S)-3-amino-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide. It is an inhibitor of SARS-CoV-2 main protease. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an antiviral agent and an anticoronaviral agent. It is a member of pyrrolidin-2-ones, a secondary carboxamide, a pyridone, a member of cyclopropanes and a tert-butyl ester.


The molecule <smiles>O=C(OC)[C@@H](NC(=O)CCCCCCC/C=C\CCCCCC)CC</smiles> <smiles>O=C(OC)[C@@H](NC(=O)CCCCCCC/C=C\CCCCCC)CC</smiles> is N-[(Z)-hexadec-9-enoyl]-2-aminobutyric acid methyl ester (C16:1-NABME). It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO</smiles> is N-[[(4S,5R)-8-(4-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>C(C(=O)O)F</smiles> is a haloacetic acid that is acetic acid in which one of the methyl hydrogens is substituted by fluorine. It has a role as an EC 4.2.1.3 (aconitate hydratase) inhibitor. It is an organofluorine compound and a haloacetic acid. It is a conjugate acid of a fluoroacetate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4C(=O)O)O[C@H]5[C@@H]([C@H](O[C@@H]([C@H]5O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)[C@H](CO)O)O[C@@H]8[C@@H](C[C@@](O[C@@H]8[C@@H](CO[C@@H]9[C@@H]([C@H]([C@H](CO9)N)O)O)O)(C(=O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)NC(=O)CN)O)O)[C@@H](CO)O)O)O)CO)O)O</smiles> is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 8 (O67) lipopolysaccharide (LPS) core region.


The molecule <smiles>CCC(=O)C(C)=O</smiles> <smiles>CCC(=O)C(C)=O</smiles> is an alpha-diketone that is pentane substituted at the 2- and 3-positions by oxo groups. It has the role of flavouring agent . It is also related to or classified as methyl ketone , alpha-diketone .


The molecule <smiles>N[C@@H](Cc1ccc(O)c(O)c1)C([O-])=O</smiles> <smiles>N[C@@H](Cc1ccc(O)c(O)c1)C([O-])=O</smiles> is A L-alpha-amino acid anion which is the conjugate base of L-dopa, obtained by deprotonation of the carboxy group: major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO</smiles> is N-[[(4R,5R)-8-(4-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>O[N+]([O-])=CCC(=O)[O-]</smiles> <smiles>O[N+]([O-])=CCC(=O)[O-]</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 3-aci-nitropropanoic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H]1CCC=C2[C@@]1(C[C@@H](CC2)C(=C)C)C</smiles> is a member of the classs of octahydronaphthalenes and a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by an isopropenyl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aR,5S- diastereoisomer). It is a member of octahydronaphthalenes, a polycyclic olefin and a sesquiterpene. It is an enantiomer of a (+)-eremophilene.


The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@H](O)[C@H](O[C@H](O)[C@@H]3O)CO</smiles> <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@H](O)[C@H](O[C@H](O)[C@@H]3O)CO</smiles> is A glucotriose consisting of one beta-D-glucopyranose and two alpha-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages. It is also related to or classified as glucotriose .


The molecule <smiles>C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H](CO)N=[N+]=[N-])O)O)C(=O)O</smiles> is the carbohydrate acid derivative that is the allyl glycoside of 7-azido-7-deoxy-7-epi-Kdo. It is a carbohydrate acid derivative, a glycoside and an azide. It derives from a 7-epi-Kdo. It is a conjugate acid of an (allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onate.


The molecule <smiles>N1=C(N=C(N=C1C(C)F)N)N[C@@]2([C@H](CC3=C2C=C(C=C3)C)C)[H]</smiles> <smiles>N1=C(N=C(N=C1C(C)F)N)N[C@@]2([C@H](CC3=C2C=C(C=C3)C)C)[H]</smiles> is A diastereoisomeric mixture of the two fluoroethyl diastereoisomers of N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine in which the indane moiety has 1R,2S configuration. A cellulose biosynthesis inhibitor, it is used as a pre-emergence herbicide for the control of annual grasses and broad-leaved weeds in citrus, grapes, fruit trees, Christmas tree farms, lawns and sports fields. The two diastereoisomers have very similar biological activity; commercial material is a 95:5 mixture of the (1R,2S,fluoroethyl-R) and (1R,2S,fluoroethyl-S) diastereoisomers. It has the role of herbicide . It has the role of cellulose synthesis inhibitor . It is also related to or classified as diastereoisomeric mixture .


The molecule <smiles>C(CC(=O)NCCS(=O)(=O)O)[C@@H](C(=O)[O-])[NH3+]</smiles> is a dipeptide zwitterion that is glutaurine in which a proton has been transferred from the carboxy group to the alpha-amino group. It has a role as an anticonvulsant, an anxiolytic drug and a hormone. It is a conjugate acid of a glutaurine(1-). It is a tautomer of a glutaurine.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@H](N)(CCNC(=O)C)C(=O)O</smiles> <smiles>[C@H](N)(CCNC(=O)C)C(=O)O</smiles> is the N(4)-acetyl derivative of L-2,4-diaminobutyric acid. Its functional parent is L-2,4-diaminobutyric acid . It is also related to or classified as acetamides .


The molecule <smiles>C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a disaccharide consisting of beta-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-xylopyranose and a beta-D-glucose.


The molecule <smiles>OC(CCC(O)=O)C=C(O)C(O)=O</smiles> <smiles>OC(CCC(O)=O)C=C(O)C(O)=O</smiles> is A heptenedioic acid having the C=C double bond at the 2,3-position and two hydroxy substituents at the 2- and 4-positions. It is a conjugate acid of 2,4-dihydroxyhept-2-enedioate . It is also related to or classified as heptenedioic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as icosanoyl and docosanoyl respectively. It has a role as a human xenobiotic metabolite. It is a phosphatidylglycerol 42:0 and a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol). It derives from an icosanoic acid and a docosanoic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3R,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@H](C2=O)NC(=O)[C@@H](NC1=O)CCCCN)O)[C@H](C)CC)C)CC3=CC(=C(C=C3)OC)Br)C(C)C)C</smiles> is a 19-membered cyclodepsipeptide isolated from Floridian marine cyanobacterium Lyngbya sp. It exhibits inhibitory activity towards the enzyme trypsin. It has a role as a metabolite, a serine protease inhibitor and an EC 3.4.21.4 (trypsin) inhibitor. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.


The molecule <smiles>CCCCCCCCCCCCCCCC1=C(C(=CC=C1)OCC)C(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F</smiles> is a benzamide obtained by formal condensation of the carboxy group of 2-ethoxy-6-pentadecylbenzoic acid with one of the amino groups of 4-chloro-3-(trifluoromethyl)aniline. It has a role as a histone acetyltransferase activator. It is a member of benzamides, an aromatic ether, a member of monochlorobenzenes and an organofluorine compound.


The molecule <smiles>CC(CCC=C(C)C)[C@]12CC[C@@](C1C2)(C)O</smiles> is a sesquiterpenoid that is bicyclo[3.1.0]hexane substituted by a methyl and hydroxy group at position 3 and a 2-methylhept-2-en-6-yl group at position 4. It has a role as a plant metabolite. It is a sesquiterpenoid and a tertiary alcohol.


The molecule <smiles>C[N+](C)(C)[C@@H](CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(N)=O</smiles> <smiles>C[N+](C)(C)[C@@H](CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(N)=O</smiles> is A  quaternary ammonium ion that is the derivative of L-histidine having a 4-amino-4-oxo-3-(trimethylammonio)butyl group at the 2-position of the imidazole ring. It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O</smiles> is an amino nonasaccharide that is the linear pentasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl residue nearest the reducing end has the branched tetrasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man attached at position 6. It is an amino nonasaccharide, a glucosamine oligosaccharide and a (Hex)6,7(HexNAc)2.


The molecule <smiles>COP(OC)OC</smiles> <smiles>COP(OC)OC</smiles> is an organophosphorus compound that is phosphane in which the three hydrogens are replaced by methoxy groups. It is an alkylating agent used primarily in the synthesis of organophosphate compounds. It has the role of alkylating agent . It is also related to or classified as organophosphorus compound .


The molecule <smiles>CC(=CCCC(=O)CC(=O)O)C</smiles> is a monounsaturated oxo fatty acid comprising 3-oxooct-6-enoic acid having a methyl substituent at the 7-position. It is a 3-oxo monocarboxylic acid, a branched-chain fatty acid, an oxo fatty acid, a medium-chain fatty acid and a monounsaturated fatty acid.


The molecule <smiles>[32Si]</smiles> <smiles>[32Si]</smiles> is the radioactive isotope of silicon with relative atomic mass 31.974148. The longest-lived silicon radionuclide with half-life of 172 years. It is also related to or classified as silicon atom  .


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO</smiles> is N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>CCCCCC(C)(C)CC</smiles> is an alkane that is octane in which the two methylene hydrogens at position 3 have been replaced by methyl groups. It has a role as a bacterial metabolite and a plant metabolite. It is an alkane and a volatile organic compound.


The molecule <smiles>O=C(O)[C@@]1(CCCN1)O</smiles> <smiles>O=C(O)[C@@]1(CCCN1)O</smiles> is A hydroxyproline that is L-proline substituted by a hydroxy group at position 2. It is also related to or classified as hydroxyproline .


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO</smiles> is N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CC1(CC2=C(CO1)SC3=NC=NC(=C23)N)C</smiles> <smiles>CC1(CC2=C(CO1)SC3=NC=NC(=C23)N)C</smiles> is 6,6-dimethyl-5,8-dihydropyrano[4,5]thieno[1,2-c]pyrimidin-4-amine. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@@H]([C@@H](O)P(=O)([O-])[O-])O</smiles> is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of (1S,2S)-1,2-dihydroxypropylphosphonic acid. It is a conjugate base of a (1S,2S)-1,2-dihydroxypropylphosphonate(1-).


The molecule <smiles>CC(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N</smiles> <smiles>CC(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N</smiles> is A thiamine phosphate having a 1-hydroxyethyl substituent at the 2-position on the thiazolium ring and an O-diphosphate moiety. It is a conjugate acid of 2-(1-hydroxyethyl)thiamine diphosphate(2-) . It is also related to or classified as thiamine phosphate , 1,3-thiazolium cation .


The molecule <smiles>C=CC1=CC=C(C=C1)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of 4-vinylphenol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 4-vinylphenol sulfate.


The molecule <smiles>[Cl-].CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1</smiles> <smiles>[Cl-].CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1</smiles> is the organic chloride salt of benzododecinium. It has antiseptic and disinfectant properties, and used as a preservative in eye drop formulations. It has the role of surfactant . It has the role of antiseptic drug . It has the role of disinfectant . It has the role of antifouling biocide . It is also related to or classified as quaternary ammonium salt , organic chloride salt .


The molecule <smiles>S(=O)(=O)(C1=CC=C2C(=C1)C(C(N2CC3=CC=CC=C3)=O)=O)N4CC(CC(C4)C)C</smiles> <smiles>S(=O)(=O)(C1=CC=C2C(=C1)C(C(N2CC3=CC=CC=C3)=O)=O)N4CC(CC(C4)C)C</smiles> is 1-Benzyl-5-(3,5-dimethylpiperidin-1-yl)sulfonylindole-2,3-dione. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)[O-])O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetyl-D-mannosaminouronic acid. It is a conjugate base of an UDP-N-acetyl-D-mannosaminouronic acid.


The molecule <smiles>CCN(CC)c1ccc(cc1)\C=C\c1cc[n+](C)cc1</smiles> <smiles>CCN(CC)c1ccc(cc1)\C=C\c1cc[n+](C)cc1</smiles> is A pyridinium cation obtained by methylation at position 1 of 4-(4-diethylaminostyryl)pyridine. It has the role of fluorochrome . It is also related to or classified as pyridinium ion .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)COC2=O</smiles> is a C20-gibberellin that is the lactone form of gibberellin A15. It has a role as a plant metabolite, a fungal metabolite and a bacterial metabolite. It is a C20-gibberellin, a gibberellin monocarboxylic acid and a lactone.


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@@H]7CCCN7C(=O)CNC(=O)[C@@H]8CCC(=O)N8</smiles> is one of the primary forms of gastrin that is a 17-membered peptide consisting of Glp, Gly, Pro, Trp, Leu, Glu, Glu, Glu, Glu, Glu, Ala, Tyr, Gly, Trp, Met, Asp and Phe-NH2 residues joined in sequence. It has a role as an antineoplastic agent.


The molecule <smiles>O=C(OC)[C@@H](NC(=O)CCCCCCCCCCCCCCC)CC</smiles> <smiles>O=C(OC)[C@@H](NC(=O)CCCCCCCCCCCCCCC)CC</smiles> is N-(hexadecanoyl)-2-aminobutyric acid methyl ester (C16:0-NABME). It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC(=O)O)O</smiles> is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of decanedioic acid. It derives from a sebacic acid. It is a conjugate acid of a decanedioyl-CoA(5-).


The molecule <smiles>CC(C)C1(C(=O)NC(=O)NC1=O)CC=C</smiles> is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by an isopropyl and a prop-1-en-3-yl group at position 5.


The molecule <smiles>S(O)(=O)(=O)CCC[N+](CCCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C)(C)C</smiles> <smiles>S(O)(=O)(=O)CCC[N+](CCCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C)(C)C</smiles> is 3-[(cholamidopropyl)dimethylammonio]-1-propanesulfonate. It is a conjugate acid of 3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate . It is also related to or classified as bile acid .


The molecule <smiles>O(C[C@@H](COC(CCCCCCCCCC=CCCCCCC)=O)OC(CCCCCCCCCC=CCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O</smiles> <smiles>O(C[C@@H](COC(CCCCCCCCCC=CCCCCCC)=O)OC(CCCCCCCCCC=CCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O</smiles> is A CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as octadec-11-enoyl. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as CDP-diacylglycerol  .


The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 36 carbons in total and 2 double bonds. It has the role of metabolite . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C1C=CCO[C@H]2[C@H]1O[C@@H]3C[C@H]4[C@@H](C=C[C@@H]([C@H](O4)CO)O)O[C@H]3[C@@H]2O</smiles> is a trans-fused organic heterotetracyclic compound consisting of two fused pyran rings flanked by two oxepan rings. It has a role as an epitope. It is an organic heterotetracyclic compound and a polycyclic ether.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosahexaenoic acid that consists of (4Z,8E,10Z,13Z,16Z,19Z)-docosahexaenoic acid bearing an additional 7-hydroxy substituent. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoate.


The molecule <smiles>C[C@H]1C/C=C/C(=O)[C@H]([C@H](C/C=C/C2=C(C(=CC(=C2)OC)O)C(=O)O1)O)O</smiles> is a macrolide that is the 7-oxo derivative of zeaenol (the 5E stereoisomer). Isolated from Fungi, it exhibits cytotoxic, antibacterial and inhibitory activity against NF-kappaB. It has a role as a metabolite, an antibacterial agent, a NF-kappaB inhibitor and an antineoplastic agent. It is an aromatic ether, a macrolide, a member of phenols, a secondary alcohol and a secondary alpha-hydroxy ketone.


The molecule <smiles>C1=CC=NC(=C1)C(=O)OCC(=O)NC2=C(C(=CC=C2)Cl)Cl</smiles> <smiles>C1=CC=NC(=C1)C(=O)OCC(=O)NC2=C(C(=CC=C2)Cl)Cl</smiles> is 2-pyridinecarboxylic acid [2-(2,3-dichloroanilino)-2-oxoethyl] ester. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>CSCCCCCCCC[C@@H](C(=O)[O-])N(O)O</smiles> is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-hexahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxyhexahomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-hexahomomethionine.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CNC</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCC2=CC=C(C=C2)C3=CC=CC=C3)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-([1,1'-biphenyl]-4-yl)octanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.


The molecule <smiles>C(CC(=O)N[C@@H](CSS(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N</smiles> is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a sulfinyl group. It is a tripeptide, a L-cysteine derivative and a S-substituted glutathione. It is a conjugate acid of a glutathione S-sulfinate(2-).


The molecule <smiles>CCCCN(CC)CCCNC(=O)C1CCN(CC1)C2=NC=NC3=C2SC4=CC=CC(=C43)F</smiles> <smiles>CCCCN(CC)CCCNC(=O)C1CCN(CC1)C2=NC=NC3=C2SC4=CC=CC(=C43)F</smiles> is N-[3-[butyl(ethyl)amino]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-piperidinecarboxamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .