The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O)CO</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-mannopyranose joined in sequence by a (1->2) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine . Its functional parent is beta-D-mannose . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>C1N([C@@](C2=C(C1)C=C3OCOC3=C2OC)([H])[C@@]4(C=5C=CC(=C(C5C(O4)=O)OC)OC)[H])C</smiles> <smiles>C1N([C@@](C2=C(C1)C=C3OCOC3=C2OC)([H])[C@@]4(C=5C=CC(=C(C5C(O4)=O)OC)OC)[H])C</smiles> is A benzylisoquinoline alkaloid that is 1,2,3,4-tetrahydroisoquinoline which is substituted by a 4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl group at position 1, a methylenedioxy group at positions 6-7 and a methoxy group at position 8. Obtained from plants of the Papaveraceae family, it lacks significant painkilling properties and is primarily used for its antitussive (cough-suppressing) effects. It has the role of antineoplastic agent . It has the role of antitussive . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is (-)-noscapine hemiacetal . It is also related to or classified as benzylisoquinoline alkaloid , organic heterotricyclic compound , organic heterobicyclic compound , aromatic ether , tertiary amino compound , isobenzofuranone , cyclic acetal .


The molecule <smiles>O(c1ccccc1)c1ccc(Oc2ccccc2)cc1</smiles> <smiles>O(c1ccccc1)c1ccc(Oc2ccccc2)cc1</smiles> is 1,4-diphenoxybenzene. Its functional parent is 4-phenoxyphenol . It is also related to or classified as diphenoxybenzene  .


The molecule <smiles>[H]C(=O)[C@H]1CCC(=O)[C@@H](OC)[C@@H]1\C(C)=C\CCC(C)C</smiles> <smiles>[H]C(=O)[C@H]1CCC(=O)[C@@H](OC)[C@@H]1\C(C)=C\CCC(C)C</smiles> is (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde. It has the role of angiogenesis inhibitor . Its functional parent is cyclohexanone . Its functional parent is fumagalone . It is also related to or classified as ketoaldehyde , cyclic ketone .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC=2C=CC=CC2</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC=2C=CC=CC2</smiles> is an aralkylglucosinolate that is the conjugate base of glucotropeolin; major species at pH 7.3. It is also related to or classified as (Z)-glucosinolate(1-)  . It is also related to or classified as aralkylglucosinolate .


The molecule <smiles>CCC/C(=C/C(O)=O)/C</smiles> <smiles>CCC/C(=C/C(O)=O)/C</smiles> is A monounsaturated fatty acid that is (2E)-hexenoic acid in which the hydrogen at position 3 has been replaced by a methyl group. A malodourous component in the sweat of schizophrenics. Its functional parent is (2E)-hexenoic acid . It is a conjugate acid of (2E)-3-methylhex-2-enoate .  It is also related to or classified as short-chain fatty acid  . It is also related to or classified as monounsaturated fatty acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide compound consisting of a beta-D-GlcNAc residue at the reducing end with a Man-alpha(1->3)-[Man-alpha(1->6)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage. It is also related to or classified as amino sugar , high-mannose oligosaccharide , amino hexasaccharide , glucosamine oligosaccharide .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](COP(=O)([O-])[O-])C(=O)[O-])O)O)O)O</smiles> is an organophosphate oxoanion obtained by removal of the protons from the carboxy and phosphate groups of 2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glyceric acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glyceric acid.


The molecule <smiles>CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC</smiles> is an organic heterotricyclic compound that is 9,10-dihydroxy-1H-benzo[g]isochromen-1-one substituted at positions 3 and 7 by methyl and methoxy groups respectively. It has a role as a plant metabolite. It is an organic heterotricyclic compound, a lactone, a member of phenols, an aromatic ether, a polyketide and a naphtho-alpha-pyrone. It derives from a nor-toralactone.


The molecule <smiles>C(C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N)CN=C(N)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-arginine. It derives from a L-arginine and a L-asparagine.


The molecule <smiles>C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F</smiles> is an organofluorine compound that is perfluorooctane in which a fluorine from each of the terminal trifluoromethyl groups has been replaced by a chlorine. It has a role as a blood substitute. It is an organofluorine compound, an organochlorine compound and a haloalkane. It derives from a hydride of an octane.


The molecule <smiles>Nc1nc2NCC(COP([O-])(=O)OP([O-])([O-])=O)=Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NCC(COP([O-])(=O)OP([O-])([O-])=O)=Nc2c(=O)[nH]1</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (7,8-dihydropterin-6-yl)methyl diphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[S+](CCC(=O)C(=O)[O-])C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a sulfonium betaine that is the conjugate base of S-adenosyl-4-methylthio-2-oxobutanoic acid, arising from deprotonation of the carboxy group. It has a role as a Saccharomyces cerevisiae metabolite. It is a sulfonium betaine and a carboxylic acid anion. It derives from a 4-methylthio-2-oxobutanoate. It is a conjugate base of a S-adenosyl-4-methylthio-2-oxobutanoic acid.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (8R)-8-hydroxynonanoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is the direct biosynthetic precursor to ascr#3. It has also been detected in the sour paste nematode, Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an (8R)-8-hydroxynonanoic acid. It is a conjugate acid of an ascr#10(1-).


The molecule <smiles>O.[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1</smiles> <smiles>O.[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1</smiles> is A hydrate that is the monohydrate of the sodium salt of amfenac. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It is also related to or classified as hydrate .


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O</smiles> is a myricetin O-glucuronide that is myricetin with a beta-D-glucosiduronic acid residue attached at the 3-position. It has a role as a metabolite. It is a myricetin O-glucuronide, a pentahydroxyflavone and a monosaccharide derivative.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d40:1). It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>ClC(C1OC2=C(C1)C=3N(C=4C(C(=O)C3C(O)=C2)=CC=CC4)C)(CO)CO</smiles> <smiles>ClC(C1OC2=C(C1)C=3N(C=4C(C(=O)C3C(O)=C2)=CC=CC4)C)(CO)CO</smiles> is gravacridonolchlorine. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>CCC/C(=C/C(N[C@H](C(O)=O)CCC(N)=O)=O)/C</smiles> <smiles>CCC/C(=C/C(N[C@H](C(O)=O)CCC(N)=O)=O)/C</smiles> is an N(2)-acyl-L-glutamine resulting from the formal condensation of the alpha-amino group of L-glutamine with the carboxy group of (2E)-3-methylhex-2-enoic acid. It is a conjugate acid of N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutaminate . It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as N(2)-acyl-L-glutamine  .


The molecule <smiles>N12[C@](CC1=O)(C[C@H]([C@H]2C(=O)[O-])SCCNC(CCNC(=O)[C@@H](C(CO)(C)C)O)=O)[H]</smiles> <smiles>N12[C@](CC1=O)(C[C@H]([C@H]2C(=O)[O-])SCCNC(CCNC(=O)[C@@H](C(CO)(C)C)O)=O)[H]</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an all-trans-polyprenyl diphosphate(3-) arising from deprotonation of the diphosphate OH groups of all-trans-dodecaprenyl diphosphate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an all-trans-dodecaprenyl diphosphate.


The molecule <smiles>O=C1N[C@H](C(=O)N2[C@@]1(O)CCC2)C(C)C</smiles> <smiles>O=C1N[C@H](C(=O)N2[C@@]1(O)CCC2)C(C)C</smiles> is Staphyloamide B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@@H](CCC[C@@H](C(=O)O)N)C(=O)O</smiles> is an amino dicarboxylic acid. It derives from a LL-2,6-diaminopimelic acid. It is a conjugate acid of a N-acetyl-LL-2,6-diaminopimelate(1-) and a N-acetyl-LL-2,6-diaminopimelate(2-).


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS(O)(=O)=O)[H])[H])(C(COS(O)(=O)=O)=O)[H])[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS(O)(=O)=O)[H])[H])(C(COS(O)(=O)=O)=O)[H])[H])C</smiles> is A steroid sulfate that is 21-hydroxypregnenolone in which both hydroxy hydrogens have been replaced by sulfo groups. It has the role of human blood serum metabolite . Its functional parent is 21-hydroxypregnenolone . It is a conjugate acid of 21-hydroxypregnenolone disulfate anion . It is a conjugate acid of 21-hydroxypregnenolone disulfate(2-) . It is also related to or classified as steroid sulfate , 20-oxo steroid .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCC(C)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCC(C)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 7-methyloctanoyl-CoA. Major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>[H+].NC(=N)NC(=O)c1nc(Cl)c(N)nc1N</smiles> <smiles>[H+].NC(=N)NC(=O)c1nc(Cl)c(N)nc1N</smiles> is an organic cation obtained by protonation of amiloride. It is a conjugate acid of amiloride . It is also related to or classified as organic cation .


The molecule <smiles>[O-]C(=O)CC[C@H]([C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>[O-]C(=O)CC[C@H]([C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O</smiles> is pentacarboxylate anion of N-formylmethanofuran; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>CCCC(CC(N[C@H](C(O)=O)CCC(N)=O)=O)(C)O</smiles> <smiles>CCCC(CC(N[C@H](C(O)=O)CCC(N)=O)=O)(C)O</smiles> is an N(2)-acyl-L-glutamine that has 3-hydroxy-3-methylhexanoyl as the N(2)-acyl group. Its functional parent is 3-hydroxy-3-methylhexanoic acid . It is a conjugate acid of N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutaminate . It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as N(2)-acyl-L-glutamine  . It is also related to or classified as tertiary alcohol  .


The molecule <smiles>O=C1OC(/C(=C/[C@H](CC)C)/C)=CC=2C1=C(O)C3=C(C=C(OC)[C@@](C3=O)(O)CC(=O)C)C2</smiles> <smiles>O=C1OC(/C(=C/[C@H](CC)C)/C)=CC=2C1=C(O)C3=C(C=C(OC)[C@@](C3=O)(O)CC(=O)C)C2</smiles> is Peyronetide C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])([O-])=O</smiles> <smiles>C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of adenosylcobinamide phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(CCNCC(=O)[C@@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)O)N</smiles> is an L-lysine derivative having a psicosyl group attached to the side-chain amino group. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a D-psicose. It is a conjugate base of a psicosyllysine(1+).


The molecule <smiles>OC(=O)C(=O)CSc1ccc(Br)cc1</smiles> <smiles>OC(=O)C(=O)CSc1ccc(Br)cc1</smiles> is A 2-oxo monocarboxylic acid comprising pyruvic acid having a 4-bromophenylsulfanyl group attached at the 3-position. Its functional parent is bromobenzene . Its functional parent is pyruvic acid . It is a conjugate acid of (4-bromophenylsulfanyl)pyruvate .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as organobromine compound  . It is also related to or classified as aryl sulfide .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(CC3=O)C4=CC(O)=C(OC)C=C4)C=C(O)C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(CC3=O)C4=CC(O)=C(OC)C=C4)C=C(O)C2)CO</smiles> is Hesperetin 5-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C</smiles> is a tertiary amino compound which is the phenyl-o-tolylmethyl ether of 2-(dimethylamino)ethanol. It has a role as a NMDA receptor antagonist, a H1-receptor antagonist, an antiparkinson drug, a parasympatholytic, a muscle relaxant, a muscarinic antagonist and an antidyskinesia agent. It is a tertiary amino compound and an ether.


The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@H]([C@H](O)[C@@H](C4)O)C)=C(C3C)C(=O)OC)C=C2C(=O)[C@@]5([C@@]1(O)C(=O)C=C(OC)[C@H]5O)O</smiles> <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@H]([C@H](O)[C@@H](C4)O)C)=C(C3C)C(=O)OC)C=C2C(=O)[C@@]5([C@@]1(O)C(=O)C=C(OC)[C@H]5O)O</smiles> is 8-demethyl-8-L-digitoxosyltetracenomycin C. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>NC(CCO)C([O-])=O</smiles> <smiles>NC(CCO)C([O-])=O</smiles> is an alpha-amino-acid anion resulting from the removal of a proton from the carboxy group of homoserine. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=CN=C(N=C43)N)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide having 2-aminopurine as the nucleobase. It is a 3',5'-cyclic purine nucleotide, a nucleoside 3',5'-cyclic phosphate and a primary amino compound. It derives from a 2-aminopurine.


The molecule <smiles>CC(C)CCCC(C)C\C=C\C(C)=C\C(=O)OCC#C</smiles> <smiles>CC(C)CCCC(C)C\C=C\C(C)=C\C(=O)OCC#C</smiles> is kinoprene. It has the role of juvenile hormone mimic .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as farnesane sesquiterpenoid .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCC(C)C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCC(C)C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7-methyloctanoic acid. Its functional parent is 7-methyloctanoic acid . It is a conjugate acid of 7-methyloctanoyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA .


The molecule <smiles>[H]C(CC(=O)c1ccccc1)=CC(=O)C([O-])=O</smiles> <smiles>[H]C(CC(=O)c1ccccc1)=CC(=O)C([O-])=O</smiles> is A dioxo monocarboxylic acid anion that is the conjugate base of 2,6-dioxo-6-phenylhexa-3-enoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dioxo monocarboxylic acid anion .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S([O-])(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C.[Na+]</smiles> <smiles>S([O-])(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C.[Na+]</smiles> is Sodium taurolithocholate. Its functional parent is taurolithocholic acid . It is also related to or classified as bile acid .


The molecule <smiles>COC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> <smiles>COC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is A derivative of uridine, bearing an additional methoxycarbonylmethyl substituent at position 5 on the uracil ring. It is also related to or classified as methyl ester  . It is also related to or classified as uridines .


The molecule <smiles>C([C@H](CS)O)(=O)[O-]</smiles> <smiles>C([C@H](CS)O)(=O)[O-]</smiles> is A (2R)-2-hydroxy monocarboxylic acid anion that is the conjugate base of 3-mercaptolactic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid anion  .


The molecule <smiles>CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C</smiles> is a diisocyanate in which the two isocyanate groups are linked by an isophorone substituent. It derives from an isophorone.


The molecule <smiles>CCCCCCCC/C=C\CCCCCCCC(OCC[N+](C)(C)C)=O</smiles> <smiles>CCCCCCCC/C=C\CCCCCCCC(OCC[N+](C)(C)C)=O</smiles> is an acylcholine obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of choline. Its functional parent is oleic acid . It is also related to or classified as acylcholine  .


The molecule <smiles>Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O</smiles> <smiles>Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O</smiles> is A trihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1, 2 and 3. It has the role of plant metabolite . It is also related to or classified as trihydroxyanthraquinone .


The molecule <smiles>CC1(CC(C(=O)O1)CCCBr)C</smiles> is a butan-4-olide having a 3-bromopropyl group at the 3-position and two methyl substituents at the 5-position. It is an organobromine compound and a butan-4-olide.


The molecule <smiles>C([C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O</smiles> is an allose phosphate consisting of D-allose having a monophosphate group at the 6-position. It has a role as an Escherichia coli metabolite. It derives from a D-allose. It is a conjugate acid of a D-allose 6-phosphate(2-).


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of tryptophan; major species at pH 7.3. It is a tautomer of a tryptophan.


The molecule <smiles>C1=COC(=C1)CNC(=O)C2=NOC(=C2)C3=CC=C(C=C3)Cl</smiles> <smiles>C1=COC(=C1)CNC(=O)C2=NOC(=C2)C3=CC=C(C=C3)Cl</smiles> is 5-(4-chlorophenyl)-N-(2-furanylmethyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of aldehydo-D-ribose 5-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an aldehydo-D-ribose 5-phosphate.


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)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)C</smiles> is N-[[(3R,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-methylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](NC(=O)[C@@H]1CC(C(CSC(C)=O)N1O)c1ccc2OCOc2c1)C(=O)OCc1ccccc1</smiles> <smiles>C[C@H](NC(=O)[C@@H]1CC(C(CSC(C)=O)N1O)c1ccc2OCOc2c1)C(=O)OCc1ccccc1</smiles> is (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]-(S)-alanine benzyl ester. It is also related to or classified as peptide  . It is also related to or classified as benzyl ester .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=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)[NH3+]</smiles> is a nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate and carboxy OH groups and protonation of the primary amino group of UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid.


The molecule <smiles>OC=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5OC[C@@]([C@@]5([H])O)(CO[C@@H]6OC[C@@]([C@@]6([H])O)(CO)O)O</smiles> <smiles>OC=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5OC[C@@]([C@@]5([H])O)(CO[C@@H]6OC[C@@]([C@@]6([H])O)(CO)O)O</smiles> is A viscumneoside that is viscumneoside III in which the primary hydroxy group of the beta-D-apiofuranosyl moiety has itself been converted to the corresponding beta-D-apiofuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has the role of plant metabolite . Its functional parent is viscumneoside III . Its functional parent is beta-D-apiose . Its functional parent is homoeriodictyol .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as viscumneoside , flavanone glycoside .


The molecule <smiles>[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C</smiles> <smiles>[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C</smiles> is A 17beta-hydroxy steroid that is testosterone that contains an additional double bond between positions 6 and 7. Its functional parent is testosterone . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as enone  .


The molecule <smiles>[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O</smiles> <smiles>[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O</smiles> is an organic calcium salt composed of calcium cations and atorvastatin anions in a 1:2 ratio. It is also related to or classified as organic calcium salt .


The molecule <smiles>CC1=C(SC2=C1C(=N[C@@H](C3=NN=C(N32)C)CC(=O)OC)C4=CC=C(C=C4)Cl)C</smiles> is a member of the class of thienotriazolodiazepines that is the methyl ester of [(6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. It is a member of monochlorobenzenes, a thienotriazolodiazepine and a methyl ester. It is an enantiomer of a MS-417.


The molecule <smiles>CC(=O)NCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 4-acetamidobutanoic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a 4-acetamidobutanoic acid.


The molecule <smiles>CC(=O)CC(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion. It derives from a valerate. It is a conjugate base of an acetylpyruvic acid.


The molecule <smiles>O=C1O[C@@H](CC(=O)OC[C@@H](O)CC(=O)O[C@@H](CC=2C(C(O[C@@H](CC(O[C@@H](CC=3C1=C(O)C=C(OC)C3)C)=O)C)=O)=C(O)C=C(O)C2)C)C</smiles> <smiles>O=C1O[C@@H](CC(=O)OC[C@@H](O)CC(=O)O[C@@H](CC=2C(C(O[C@@H](CC(O[C@@H](CC=3C1=C(O)C=C(OC)C3)C)=O)C)=O)=C(O)C=C(O)C2)C)C</smiles> is Calcaride C. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)[O-])/C)/C)/C)/C)/C)C</smiles> is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-hexaprenyl-4-hydroxybenzoic acid.


The molecule <smiles>Nc1nc(O)c(N)c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)n1</smiles> <smiles>Nc1nc(O)c(N)c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)n1</smiles> is dianion of 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)CC=1C=CC=CC1)O</smiles> <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)CC=1C=CC=CC1)O</smiles> is A dipeptide obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-phenylalanine. It has the role of human urinary metabolite . It is a conjugate acid of gamma-Glu-Phe(1-) . It is also related to or classified as dipeptide  .


The molecule <smiles>CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c1cc(Cl)c(N)cc1OC</smiles> <smiles>CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c1cc(Cl)c(N)cc1OC</smiles> is the amide resulting from formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-amine. It has been used (as its monohydrate or as its tartrate) for the treatment of gastro-oesophageal reflux disease and for non-ulcer dyspepsia, but its propensity to cause cardiac arrhythmias resulted in its complete withdrawal from many countries, including the U.K., and restrictions on its use elsewhere. It has the role of serotonergic agonist . It has the role of anti-ulcer drug . It has the role of gastrointestinal drug .    It is also related to or classified as organofluorine compound  . It is also related to or classified as benzamides , piperidines , aromatic ether , substituted aniline , monochlorobenzenes .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O</smiles> is a disaccharide derivative that is (S)-naringenin substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an anti-inflammatory agent, an antioxidant and a metabolite. It is a disaccharide derivative, a dihydroxyflavanone, a member of 4'-hydroxyflavanones, a (2S)-flavan-4-one and a rutinoside. It derives from a (S)-naringenin.


The molecule <smiles>O(P(=O)(OCC[N+](C)(C)C)[O-])C[C@H](O)COC(CCCCCCCCCCCCCC)=O</smiles> <smiles>O(P(=O)(OCC[N+](C)(C)C)[O-])C[C@H](O)COC(CCCCCCCCCCCCCC)=O</smiles> is A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as pentadecanoyl. It has the role of human xenobiotic metabolite . It has the role of rat metabolite . Its functional parent is pentadecanoic acid . It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as lysophosphatidylcholine 15:0  .


The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CCCC1(C)C</smiles> <smiles>CC(\C=C\C=C(C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CCCC1(C)C</smiles> is epsilon-carotene. It is also related to or classified as carotenoid  epsilon-end derivative  . It is also related to or classified as cyclic carotene .


The molecule <smiles>C1=CC=C2C(=C1)C=C3C=CC=CC3=N2</smiles> is a polycyclic heteroarene that is anthracene in which one of the central CH groups is replaced by a nitrogen atom. It has a role as a genotoxin. It is a mancude organic heterotricyclic parent, a polycyclic heteroarene and a member of acridines.


The molecule <smiles>C1CC[NH+](CC1)C2(CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N</smiles> is an ammonium ion resulting from the protonation of both of the tertiary amino groups of pipamperone. It is a conjugate acid of a pipamperone.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CC(=O)O)C(=O)O</smiles> is an N-acyl-L-aspartic acid in which the acyl group is specified as indole-3-acetyl. It has a role as a plant metabolite. It is an indole-L-aspartic acid conjugate, an indoleacetic acid amide conjugate and a N-acyl-L-aspartic acid. It derives from an indole-3-acetic acid. It is a conjugate acid of a N-(indole-3-acetyl)-L-aspartate(2-).


The molecule <smiles>COC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O</smiles> <smiles>COC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O</smiles> is A thiouridine that is 2-thiouridine bearing an additional methoxycarbonylmethyl substituent at position 5 on the thiouracil ring. It is also related to or classified as methyl ester  . It is also related to or classified as thiouridine .


The molecule <smiles>CC1=CC(=O)NC(=O)N1</smiles> is a pyrimidone that is uracil with a methyl group at position 6. It has a role as a metabolite. It derives from a uracil.


The molecule <smiles>[NH3+]CCCC[C@@H]([NH3+])C(O)=O</smiles> <smiles>[NH3+]CCCC[C@@H]([NH3+])C(O)=O</smiles> is the D-enantiomer of lysinium(2+). It has the role of fungal metabolite . It has the role of bacterial metabolite . It is a conjugate acid of D-lysinium(1+) . It is also related to or classified as lysinium(2+)  .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O</smiles> is the organophosphate oxoanion that is the tetra-anion arising from deprotonation of all four free triphosphate OH groups of farnesyl triphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]([C@@H](CC(=O)C(=O)O)O)O</smiles> is a ketoaldonic acid comprising D-fuconic acid lacking the 3-hydroxy substituent and having a keto group at the 2-position. It is a ketoaldonic acid and a hexonic acid. It derives from a D-fuconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-fuconate.


The molecule <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CC=1C=CC=CC1)[O-]</smiles> <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CC=1C=CC=CC1)[O-]</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Phe. Major species at pH 7.3. It has the role of human urinary metabolite . It is also related to or classified as peptide anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate.


The molecule <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1</smiles> <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1</smiles> is A 2'-deoxyribonucleoside 5'-triphosphate(4-) arising from deprotonation of the triphosphate OH groups of 2'-deoxycytidine 5'-triphosphate (dCTP); major species at pH 7.3. It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-)  .


The molecule <smiles>[NH3+]CCCC[C@H]([NH3+])C(O)=O</smiles> <smiles>[NH3+]CCCC[C@H]([NH3+])C(O)=O</smiles> is the L-enantiomer of lysinium(2+). It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of L-lysinium(1+) . It is also related to or classified as lysinium(2+)  .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC[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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z)-3-hydroxyicosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (3R,13Z)-3-hydroxyicosenoyl-CoA(4-).


The molecule <smiles>CONCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O</smiles> <smiles>CONCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O</smiles> is A thiouridine that is 2-thiouridine bearing an additional methoxyaminomethyl substituent at position 5 on the thiouracil ring. It is also related to or classified as thiouridine .


The molecule <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)CCSC)O</smiles> <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)CCSC)O</smiles> is A dipeptide composed of L-glutamic acid and L-methionine joined by a peptide linkage. It has the role of human metabolite . Its functional parent is L-glutamic acid . Its functional parent is L-methionine . It is a conjugate acid of gamma-Glu-Met(1-) . It is also related to or classified as dipeptide  .


The molecule <smiles>CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O</smiles> <smiles>CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O</smiles> is an L-tyrosine derivative that is the ethyl ester of N-acetyltyrosine.  It is also related to or classified as ethyl ester  .  It is also related to or classified as phenols  . It is also related to or classified as acetamides , L-tyrosine derivative .


The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)F</smiles> is a pyrimidine ribonucleoside 5'-monophosphate having 5-fluorouracil as the pyrimidine component. It has a role as a drug metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate and an organofluorine compound. It derives from a uridine 5'-monophosphate.


The molecule <smiles>CC(=C)[C@H](CC([C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)O)O</smiles> is a tetracyclic triterpenoid that is dammarane with an exocyclic double bond at C-25 and substituent hydroxy groups at positions 3, 6, 12, 20, 22 and 24 (the 3beta,6alpha,12beta,24S stereoisomer). It is isolated from the leaves of Panax ginseng and exhibits cytotoxicity in the human hepatoma cell line, HepG2. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, a hexol and a tertiary alcohol. It derives from a hydride of a dammarane.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)CO)=CC3O)COC(=O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)CO)=CC3O)COC(=O)C</smiles> is (3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}oxan-2-yl)methyl acetate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])SSC[C@@H](C(=O)[O-])[NH3+]</smiles> is a cystine zwitterion. It is an enantiomer of a D-cystine zwitterion. It is a tautomer of a L-cystine.


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)C(=O)NC3=CC=C(C=C3)OC</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)C(=O)NC3=CC=C(C=C3)OC</smiles> is 1-[[(3S,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC</smiles> is a phosphatidylethanolamine 32:0 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CC(CC(=O)[O-])N</smiles> <smiles>CC(CC(=O)[O-])N</smiles> is A branched-chain amino-acid anion that is the conjugate base of 3-aminobutyric acid, obtained by deprotonation of the carboxy group. It is also related to or classified as branched-chain amino-acid anion .


The molecule <smiles>OC(=O)C(CCCC(C)C)C</smiles> <smiles>OC(=O)C(CCCC(C)C)C</smiles> is A methyl-branched chain fatty acid that is heptanoic acid substituted by a methyl group at positions 2 and 6. It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of 2,6-dimethylheptanoate . It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as methyl-branched fatty acid .


The molecule <smiles>S(=O)(=O)(O[C@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](COC(=O)C)N=C(N3C1)N)O</smiles> <smiles>S(=O)(=O)(O[C@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](COC(=O)C)N=C(N3C1)N)O</smiles> is [(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-sulooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl acetate. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .


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=CC=C3</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=CC=C3</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-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>S([C@]1(NC(=O)[C@H](C)NC1=O)CC=2C3=C(C=CC=C3)NC2)C</smiles> <smiles>S([C@]1(NC(=O)[C@H](C)NC1=O)CC=2C3=C(C=CC=C3)NC2)C</smiles> is Pseudellone D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=C(C(=CC2=C(C(=C(N2)O)C)CCC(=O)O)NC1=CC3=NC(=O)C(=C3C)C=C)CCC(=O)O</smiles> is a tripyrrole that is an oxidized metabolite of bilirubin, in which methyl groups are present at positions 3, 7 and 13 with a vinyl group at position 2. It derives from a hydride of a tripyrrin.


The molecule <smiles>O1[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)C(O)[C@@H](O)[C@@H]2O)[C@@H](O)C(OC(=O)C)[C@@H](OC(=O)C)C1C</smiles> <smiles>O1[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)C(O)[C@@H](O)[C@@H]2O)[C@@H](O)C(OC(=O)C)[C@@H](OC(=O)C)C1C</smiles> is Quercetin 3-(3'',4''-diacetylrhamnosyl)-(1->6)-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C(CCC=2C(C=3C=4CCC(OC4C(O)=C(OC)C3)C=5C=C(OC)C(OC)=C(O)C5)=CC(OC)=C(O)C12)C6=CC(OC)=C(OC)C(OC)=C6</smiles> <smiles>O1C(CCC=2C(C=3C=4CCC(OC4C(O)=C(OC)C3)C=5C=C(OC)C(OC)=C(O)C5)=CC(OC)=C(O)C12)C6=CC(OC)=C(OC)C(OC)=C6</smiles> is 2-(3-Hydroxy-4,5-dimethoxyphenyl)-5-[8-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[NH2+](CC([O-])=O)CCNCC([O-])=O</smiles> <smiles>[NH2+](CC([O-])=O)CCNCC([O-])=O</smiles> is A dicarboxylic acid anion that is the conjugate base of ethylenediaminediacetic acid. It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>C(CN=C(N)N)[C@@H]([C@@H](C(=O)O)N)O</smiles> is a hydroxy-L-arginine in which the hydroxy group is located at position 3 (the 3S-diastereomer). It is a hydroxy-L-arginine, a secondary alcohol and a member of guanidines. It is a conjugate base of a (3S)-3-hydroxy-L-arginine(1+).


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=C(CC3=C1NC(=O)NC3=O)C=CC(=C2)O)O)O)O</smiles> is the 1,5-dihydro derivative of coenzyme F420-6. Species of coenzyme F420(red.) specific to Mycobacterium tuberculosis. It is a member of pyrimidoquinolines, a ribitol phosphate and an oligopeptide. It derives from a coenzyme F420-6.


The molecule <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CCSC)[O-]</smiles> <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CCSC)[O-]</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Met. Major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as peptide anion .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)O</smiles> is an icosenoic acid having a cis- double bond at position 11. It has a role as a plant metabolite and a human metabolite. It is a conjugate acid of a gondoate.


The molecule <smiles>C12=C(NC=C1C([H])=O)C=CC=C2</smiles> <smiles>C12=C(NC=C1C([H])=O)C=CC=C2</smiles> is A heteroarenecarbaldehyde that is indole in which the hydrogen at position 3 has been replaced by a formyl group. It has the role of marine metabolite . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It has the role of bacterial metabolite . It is also related to or classified as indoles , indole alkaloid , heteroarenecarbaldehyde .


The molecule <smiles>OC(=O)CC1(OC(=O)C=C1)C(O)=O</smiles> <smiles>OC(=O)CC1(OC(=O)C=C1)C(O)=O</smiles> is A 5-oxo-2-furylacetic acid having a carboxy group at the 2-position. It is a conjugate acid of 2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate(2-) . It is also related to or classified as 5-oxo-2-furylacetic acid , furoic acid .


The molecule <smiles>O=C1C=2O[C@@H]([C@H](O)[C@@H](C2C(=O)C3=C1C=CC(=C3)O)O)C</smiles> <smiles>O=C1C=2O[C@@H]([C@H](O)[C@@H](C2C(=O)C3=C1C=CC(=C3)O)O)C</smiles> is Acaromycin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>Oc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1</smiles> <smiles>Oc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1</smiles> is the conjugate base of tricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>[Hg]</smiles> <smiles>[Hg]</smiles> is elemental mercury of oxidation state zero. It has the role of neurotoxin . It is also related to or classified as elemental mercury .


The molecule <smiles>C1=CC=C(C=C1)C(=O)/C=C/S(=O)(=O)C2=CC=CC=C2</smiles> is a sulfone that is 1-phenyl-2-propenone with a phenylsulfonyl group at position 3. It has a role as a metabolite. It is a sulfone, an enone and an aromatic ketone.


The molecule <smiles>CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is an ultra-long-chain primary fatty alcohol that is tetratriacontan-1-ol substituted by a methyl group at position 32. It derives from a tetratriacontan-1-ol.


The molecule <smiles>C[C@]12CCC[C@]3([C@@H]1[C@](C(=O)C4=CC5=C(C=CC(=C5C=C43)O)O)(OC2)O)C</smiles> is an organic heteropentacyclic compound comprising (2aS,5aR,8aR,8bS)-8a-hydroxy-2a,5a-dimethyldecahydro-8H-naphtho[1,8-bc]furan-8-one ortho-fused to C-6 and C-7 of naphthalene-1,4-diol. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has a role as a metabolite and an antiplasmodial drug. It is a cyclic ketone, an organic heteropentacyclic compound, a cyclic hemiketal and a polyphenol. It derives from a naphthalene-1,4-diol.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[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)C3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9R,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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=C(C=C3)OS(=O)(=O)O)C4=CC=C(C=C4)OS(=O)(=O)O</smiles> is a member of the class of pyrazines in which the pyrazine ring is substituted at positions 2, 3, and 5 by [4-(sulfooxy)phenyl]acetamido, benzyl, and 4-(sulfooxy)phenyl groups, respectively. It has a role as a member of oxidized luciferins. It is an aryl sulfate and a member of pyrazines. It is a conjugate acid of an oxidized Watasenia luciferin(2-).


The molecule <smiles>O(C(=O)CCC/C=C/CCCCCCCC)[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>O(C(=O)CCC/C=C/CCCCCCCC)[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-tetradecenoyl-L-carnitine obtained by formal condensation of the carboxy group of (5E)-tetradecenoic acid with the hydroxy group of L-carnitine. It has the role of rat metabolite . It is also related to or classified as O-tetradecenoyl-L-carnitine  .


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


The molecule <smiles>CC[C@H]1CCC[C@H](CC[C@@H]([C@H](C(=O)NCCC1)C)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)N)O)C</smiles> is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, methyl groups at position 3 and 7 and a 3-amino-3,6-dideoxy-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,7R,11S stereoisomer). It is isolated from the fermentation broth of an unidentified actinomycete species and exhibits potent inhibitory activity against influenza A virus. It has a role as an antimicrobial agent, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a metabolite. It is an aminoglycoside, a lactam and a macrocycle.


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC</smiles> is an N-acylurea that is (8R)-ergoline-8-carboxamide in which the hydrogen attached to the piperidine nitrogen (position 6) is substituted by an allyl group and the hydrogens attached to the carboxamide nitrogen are substituted by a 3-(dimethylamino)propyl group and an N-ethylcarbamoyl group. A dopamine D2 receptor agonist, cabergoline is used in the management of Parkinson's disease and of disorders associated with hyperprolactinaemia. It has the role of antineoplastic agent . It has the role of antiparkinson drug . It has the role of dopamine agonist . It is also related to or classified as N-acylurea .


The molecule <smiles>O1C=2C3=C(OC(C=C3)(C)C)C=C(O)C2C(=O)C=4C(OC5=C(C14)C=CC(O)=C5)C=C(C)C</smiles> <smiles>O1C=2C3=C(OC(C=C3)(C)C)C=C(O)C2C(=O)C=4C(OC5=C(C14)C=CC(O)=C5)C=C(C)C</smiles> is an extended flavonoid that is cyclomulberrin in which the hydroxy group at position 10 has undergone oxidative cyclisation to position 3 of the 3-methylbut-2-en-1-yl substituent, with migration of the double bond into conjugation with the aromatic ring. It is a moderate inhibitor of acetylcholinesterase (IC50 = 16.2 - 36.6 muM), and a  strong inhibitor of platelet-activating factor (PAF; 1-O-alkyl-2-acetyl-sn-glycero-3-phosphocholine) induced platelet aggregation. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of platelet aggregation inhibitor . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of plant metabolite . Its functional parent is cyclomulberrin . It is also related to or classified as polyphenol , organic heteropentacyclic compound , cyclic ketone , extended flavonoid .


The molecule <smiles>CCCCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCC(O)=O</smiles> is A straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat. It has the role of human metabolite . It has the role of EC 3.1.1.1 (carboxylesterase) inhibitor . It has the role of Daphnia magna metabolite . It has the role of algal metabolite . It is a conjugate acid of tetradecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>COC1=NSN=C1NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide obtained by formal condensation of the sulfo group of 4-aminobenzenesulfonic acid with the amino group of 4-methoxy-1,2,5-thiadiazol-3-amine. It is a sulfonamide antibiotic, a member of thiadiazoles, an aromatic ether and a substituted aniline. It derives from a hydride of a 1,2,5-thiadiazole.


The molecule <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co++])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O</smiles> <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co++])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O</smiles> is cob(III)yrinic acid a,c diamide. It is also related to or classified as cobyrinic acid a,c diamide .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(C(C3=CNC4=CC=CC=C43)C(=N)C(=O)O)C(=N)C(=O)O</smiles> is a zwitterion that is derived from 2,5-diimino-3,4-bis(indol-3-yl)hexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a 2,5-diimino-3,4-bis(indol-3-yl)hexanedioic acid.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is dianion arising from deprotonation of the phosphate group of 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate. It is also related to or classified as 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phospholipid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(CC(=O)[O-])/C(=C/C(=O)[O-])/C(=O)[O-]</smiles> is tricarboxylate anion of but-1-ene-1,2,4-tricarboxylic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a but-1-ene-1,2,4-tricarboxylic acid.


The molecule <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A 3-oxo-Delta(1),Delta(4)-steroid that is 16beta-methylpregna-1,4-diene-3,20-dione bearing hydroxy groups at the 11beta and 17alpha positions, fluorine at position 9, and a chlorine substituent at position 21. It is used as its 17alpha-propionate ester to treat various skin disorders, including exzema and psoriasis. It has the role of SMO receptor agonist . It has the role of anti-inflammatory drug . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 20-oxo steroid , fluorinated steroid , chlorinated steroid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=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 long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pentadecanoic acid. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a nonadecanoic acid. It is a conjugate acid of a nonadecanoyl-CoA(4-).


The molecule <smiles>O1[C@H]([C@@H](O)C(O)C(O)[C@@H]1OC=2C(C=3OC4=C(C(=O)C3)C(O)=CC(OC)=C4OC)=C(O)C=CC2)C(O)=O</smiles> <smiles>O1[C@H]([C@@H](O)C(O)C(O)[C@@H]1OC=2C(C=3OC4=C(C(=O)C3)C(O)=CC(OC)=C4OC)=C(O)C=CC2)C(O)=O</smiles> is 5,2',6'-Trihydroxy-7,8-dimethoxyflavone 2'-glucuronide. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-beta-D-galactosamine . Its functional parent is D-galactopyranose . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>OC[C@@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is dianion of alpha-L-galactose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of fundamental metabolite . It is also related to or classified as L-galactose 1-phosphate(2-)  .


The molecule <smiles>C=1C=2C(C=CC1)=C(C3=C(C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)COC=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> <smiles>C=1C=2C(C=CC1)=C(C3=C(C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)COC=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is A naphthopyran that is 1H-naphtho[2,3-c]pyran-5,10-diol in which the hydroxy group at position 5 (furthest from the pyran oxygen) has been converted to the corresponding beta-D-glucoside, while that at position 10 has been converted to the corresponding 6-deoxy-beta-D-glucopyranoside (beta-D-quinovoside). It was isolated from the flowered aerial parts of the annual plant Mitracarpus scaber. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as naphthopyran .


The molecule <smiles>CCCCCCCCC/C=C\\CCCCC(=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 hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z)-hexadecenoic acid. It is a hexadecenoyl-CoA, a sapienoyl bioconjugate and an 11,12-saturated fatty acyl-CoA. It derives from a sapienic acid. It is a conjugate acid of a (6Z)-hexadecenoyl-CoA(4-).


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(C3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)=CC=CC2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C(C3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)=CC=CC2)CO</smiles> is Haplanthin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]\C(C)=C1/CN(C)[C@]2([H])Cc3c(CC[C@]1([H])[C@]2([H])C)[nH]c1ccccc31</smiles> <smiles>[H]\C(C)=C1/CN(C)[C@]2([H])Cc3c(CC[C@]1([H])[C@]2([H])C)[nH]c1ccccc31</smiles> is vobasan. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .


The molecule <smiles>C1=CC(=C(N=C1)C(=O)O)C(=O)O</smiles> is a pyridinedicarboxylic acid that is pyridine substituted by carboxy groups at positions 2 and 3. It is a metabolite of tryptophan. It has a role as a NMDA receptor agonist, a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It is a conjugate acid of a quinolinate(1-) and a quinolinate.


The molecule <smiles>CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O</smiles> <smiles>CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O</smiles> is A phenothiazine substituted at position 2 (para to the S atom) by a methylsulfinyl group, and on the nitrogen by a 2-(1-methylpiperidin-2-yl)ethyl group. It has the role of dopaminergic antagonist . It has the role of first generation antipsychotic . It is also related to or classified as sulfoxide  . It is also related to or classified as phenothiazines , tertiary amino compound .


The molecule <smiles>[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1</smiles> <smiles>[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1</smiles> is an organic sodium salt having amfenac(1-) as the counterion. It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It is also related to or classified as organic sodium salt .


The molecule <smiles>CC(=CCC/C(=C/C[C@@]12C(=O)C3=C(C(=CC(=C3)O)O)C(=O)[C@@]1(O2)C)/C)C</smiles> is an organic heterotricyclic compound resulting from the formal epoxidation of the 2-3 double bond of the 1,4-naphthoquinone moiety of phosphatoquinone B. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a member of phenols, an epoxide, a cyclic ketone and an organic heterotricyclic compound.


The molecule <smiles>[H]C(=O)C1=CC=C(C=C1)C([O-])=O</smiles> <smiles>[H]C(=O)C1=CC=C(C=C1)C([O-])=O</smiles> is A benzoate that is the conjugate base of 4-formylbenzoic acid arising from the deprotonation of the carboxy group; Major microspecies at pH 7.3. It is also related to or classified as benzoates .


The molecule <smiles>O=C1C2=C(O)C3=C([C@@H](O[C@@H]4O[C@H]([C@@H](O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)CC6)C)[C@H](C5)O)C)[C@H](C4)N(C)C)C)[C@@](O)(CC)CC3)C(=C2C(=O)C=7C1=C(O)C=CC7)O</smiles> <smiles>O=C1C2=C(O)C3=C([C@@H](O[C@@H]4O[C@H]([C@@H](O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)CC6)C)[C@H](C5)O)C)[C@H](C4)N(C)C)C)[C@@](O)(CC)CC3)C(=C2C(=O)C=7C1=C(O)C=CC7)O</smiles> is Cosmomycin B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C1[C@@H](NC(=[NH+][C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\\NC(=O)N)/C(=O)N2)CO)COP(=O)([O-])[O-])NC(=O)C[C@H](CCC[NH3+])[NH3+]</smiles> is o-phosphoviomycin protonated to pH 7.3. It is a cyclic peptide cation and an O-phospho peptide cation. It derives from a viomycin(3+). It is a conjugate acid of an O-phosphoviomycin.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA(4-).


The molecule <smiles>C=1C=CC=C(C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O</smiles> <smiles>C=1C=CC=C(C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O</smiles> is A glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 2-hydroxyphenyl group. It has the role of mouse metabolite . Its functional parent is catechol . It is a conjugate acid of catechol beta-D-glucuronide(1-) .  It is also related to or classified as phenols  . It is also related to or classified as glucosiduronic acid .


The molecule <smiles>CC1=C(CC[C@]2([C@H]1CCC3=C(C(=CC(=C32)O)C(C)C)OC)C)C(=O)O</smiles> is an abietane diterpenoid with formula C21H28O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid, a member of phenols and a monomethoxybenzene.


The molecule <smiles>OC(=O)\C=C\CCCCC</smiles> <smiles>OC(=O)\C=C\CCCCC</smiles> is an olefinic fatty acid that is octanoic acid carrying a double bond at position 2 (the 2E-isomer). It has the role of animal metabolite . It is a conjugate acid of (2E)-oct-2-enoate .    It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as monounsaturated fatty acid , olefinic fatty acid , straight-chain fatty 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)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)C</smiles> is N-[[(3S,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NC(=C)C([O-])=O</smiles> <smiles>NC(=C)C([O-])=O</smiles> is the conjugate base of 2-aminoacrylic acid; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a glucosyl hydroxycinnamic acid that is the cinnamate ester obtained by the formal condensation of the carboxy group of trans-sinapic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as a plant metabolite. It is a glucosyl hydroxycinnamic acid, a dimethoxybenzene, a monosaccharide derivative and a cinnamate ester. It derives from a beta-D-glucose and a trans-sinapic acid.


The molecule <smiles>FS(F)(F)(F)(F)F</smiles> <smiles>FS(F)(F)(F)(F)F</smiles> is A sulfur coordination entity consisting of six fluorine atoms attached to a central sulfur atom. It is the most potent greenhouse gas currently known, with a global warming potential of 23,900 times that of CO2 over a 100 year period (SF6 has an estimated lifetime in the atmosphere of between 800 and 3,000 years). It has the role of ultrasound contrast agent . It has the role of greenhouse gas . It is also related to or classified as sulfur coordination entity .


The molecule <smiles>NC(=O)C[C@H](NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O</smiles> <smiles>NC(=O)C[C@H](NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O</smiles> is an L-asparagine derivative that is L-asparagine in which the amino group undergoes formal consensation with the carboxy group of benzoic acid and in which the carboxy OH group is replaced by a (4-nitrophenyl)amino group. It is an asparaginyl endopeptidase substrate. It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzamides , C-nitro compound , L-asparagine derivative .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C</smiles> is a semisynthetic penicillin having a 6beta-{(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl}amino side-group. It is an antibiotic used in treating infections caused by Pseudomonas aeruginosa, Escherichia coli and Haemophilus influenzae. It has a role as an antibacterial drug. It is a penicillin, a semisynthetic derivative and a penicillin allergen. It is a conjugate acid of an azlocillin(1-).


The molecule <smiles>CC1=C(C2=C(C(=C1OC)C=O)O[C@@H](CC2=O)C3=CC=CC=C3)O</smiles> is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7, a methyl group at position 6 and a formyl group at position 8. Isolated from Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a monohydroxyflavanone, a monomethoxyflavanone and an aldehyde.


The molecule <smiles>CC(=[NH2+])C([O-])=O</smiles> <smiles>CC(=[NH2+])C([O-])=O</smiles> is A zwitterion resulting from the transfer of a proton from the carboxy group to the nitrogen of 2-iminopropionic acid. It is a conjugate acid of 2-iminopropanoate . It is also related to or classified as a 2-iminiocarboxylate  . It is also related to or classified as zwitterion  .


The molecule <smiles>CC[C@@H](/C=C/C=C\\C/C=C\\C=C\\C=C\\[C@@H]1[C@@H](O1)CCCC(=O)O)O</smiles> is an epoxy fatty acid that is (7E,9E,11Z,14Z,16E)-icosa-7,9,11,14,16-pentaenoic acid carrying an epoxy group at position 5S and a hydroxy group at position 18S. It is an intermediate in resolvin E1 biosynthesis. It has a role as a metabolite. It is an epoxy fatty acid, a hydroxy polyunsaturated fatty acid and a long-chain fatty acid.


The molecule <smiles>CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> <smiles>CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> is A cyclic tetrapyrrole anion arising from deprotonation of the carboxy group and the C-21 posiiton of chlorophyllide a. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as chlorophyllide(2-)  . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .


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)OC)[C@@H](C)CO)C)CN(C)C</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)OC)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-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-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#33, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#33.


The molecule <smiles>C=1(OS(O)(=O)=O)C=CC(=C(C1)O)NC(C)=O</smiles> <smiles>C=1(OS(O)(=O)=O)C=CC(=C(C1)O)NC(C)=O</smiles> is an aryl sulfate that is the 3-hydroxy derivative of  paracetamol sulfate. It has the role of drug metabolite . Its functional parent is paracetamol sulfate . It is a conjugate acid of 4-(acetylamino)-3-hydroxyphenyl sulfate .  It is also related to or classified as phenols  . It is also related to or classified as acetamides , aryl sulfate .


The molecule <smiles>S(=O)(=O)(O[C@@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N=C(N3C1)N)O</smiles> <smiles>S(=O)(=O)(O[C@@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N=C(N3C1)N)O</smiles> is Decarbamoylgonyautoxin-3. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>C1=CC=C2C(=C1)C3=CC=CC=C3C2=O</smiles> is the simplest member of the class fluoren-9-ones that is 9H-fluorene bearing an oxo substituent at position 9. It has a role as a fungal xenobiotic metabolite.


The molecule <smiles>C1=CC=C(C=C1)COC2=CC=CC(=C2)C=NNC(=O)C3=CC=C(C=C3)Br</smiles> <smiles>C1=CC=C(C=C1)COC2=CC=CC(=C2)C=NNC(=O)C3=CC=C(C=C3)Br</smiles> is 4-bromo-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)N(C)C(C)=O)[C@H](C)N(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)N(C)C(C)=O)[C@H](C)N(C)C</smiles> is A steroid alkaloid that is 5alpha-pregnane substituted by an acetyl(methyl)amino group at position 3beta, a methyl group at position 20S, and a dimethylamino group at position 21. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of plant metabolite .   It is also related to or classified as aza-steroid  . It is also related to or classified as acetamides , steroid alkaloid , tertiary amino compound .


The molecule <smiles>Nc1nc(N)nc(NC2CC2)n1</smiles> <smiles>Nc1nc(N)nc(NC2CC2)n1</smiles> is cyromazine. It has the role of triazine insecticide . It has the role of mouse metabolite . It is also related to or classified as triamino-1,3,5-triazine .


The molecule <smiles>C(COP(=O)(O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is a dialkyl phosphate in which the alkyl group specified is perfluorodecyl. It has a role as an environmental contaminant and a xenobiotic. It is a dialkyl phosphate and an organofluorine compound.


The molecule <smiles>O=C(OCCC1=CC=C(O)C=C1)C/C=C/C2=CC=CC=C2</smiles> <smiles>O=C(OCCC1=CC=C(O)C=C1)C/C=C/C2=CC=CC=C2</smiles> is Phenylbutenote. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C=CCC[C@@]4([C@H]3C=C[C@]12C)C</smiles> is a C24-steroid that is cholanic acid which has been triply dehydrogenated to introduce double bonds at the 3-4, 8-14, and 11-12 positions. It is a steroid acid, a 5beta steroid and a C24-steroid.


The molecule <smiles>[O-]C(=O)c1c[nH]c2ccccc12</smiles> <smiles>[O-]C(=O)c1c[nH]c2ccccc12</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxyl group of indole-3-carboxylic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>Nc1ccc(O)c(\C=C\C(=O)C(O)=O)c1</smiles> <smiles>Nc1ccc(O)c(\C=C\C(=O)C(O)=O)c1</smiles> is (3E)-4-(5-amino-2-hydroxyphenyl)-2-oxobut-3-enoic acid. Its functional parent is but-3-enoic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>[NH3+]CCCCC([NH3+])C(O)=O</smiles> <smiles>[NH3+]CCCCC([NH3+])C(O)=O</smiles> is an alpha-amino-acid cation obtained by protonation of both amino groups of lysine. It is a conjugate acid of lysinium(1+) . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>C=1(OS([O-])(=O)=O)C=CC(=C(C1)O)NC(C)=O</smiles> <smiles>C=1(OS([O-])(=O)=O)C=CC(=C(C1)O)NC(C)=O</smiles> is A phenyl sulfate oxoanion that is the conjugate base of 4-(acetylamino)-3-hydroxyphenyl hydrogen sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has the role of drug metabolite . It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21</smiles> <smiles>[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21</smiles> is the conjugate base of estrone 3-sulfate; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as estrane conjugate , steroid sulfate oxoanion .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-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-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)N)CN=C(N)N</smiles> is a tripeptide composed of L-aspartic acid, L-glutamine and L-arginine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-glutamine and a L-arginine.


The molecule <smiles>O=C1OC(=O)[C@H]2[C@@]13[C@H](O)[C@H](C[C@H]4C(=O)OC(C4([C@@H]2CCCCC)CC3)=O)C</smiles> <smiles>O=C1OC(=O)[C@H]2[C@@]13[C@H](O)[C@H](C[C@H]4C(=O)OC(C4([C@@H]2CCCCC)CC3)=O)C</smiles> is Viburspiran. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O</smiles> is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/2-OH-24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)(1-).


The molecule <smiles>CC(C)(C)[NH2+]CC(O)c1cc(Cl)c(N)c(Cl)c1</smiles> <smiles>CC(C)(C)[NH2+]CC(O)c1cc(Cl)c(N)c(Cl)c1</smiles> is the ammonium ion that is the conjugate acid of clenbuterol, formed by protonation of the secondary amine nitrogen atom. It is a conjugate acid of clenbuterol . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[Se--]</smiles> <smiles>[Se--]</smiles> is selenide. It has the role of human metabolite . It is also related to or classified as elemental selenium .


The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)[O-])CO)=O</smiles> <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)[O-])CO)=O</smiles> is A N-(fatty acyl)-L-serine(1-) that is the conjugate base of N-arachidonoyl-L-serine, resulting from the derotonation of the carboxy group. Major species at pH 7.3. Its functional parent is arachidonate . It is also related to or classified as N-(fatty acyl)-L-serine(1-)  .


The molecule <smiles>[11B]</smiles> is the stable isotope of boron with relative atomic mass 11.009306, 80.1 atom percent natural abundance and nuclear spin 3/2.


The molecule <smiles>C1=CC(=C(C=2C=C([C@@]3(CCCNC3)[H])C=4COC(=NC4N2)O)C(=C1)OCC5CC5)O.Cl</smiles> <smiles>C1=CC(=C(C=2C=C([C@@]3(CCCNC3)[H])C=4COC(=NC4N2)O)C(=C1)OCC5CC5)O.Cl</smiles> is bay 65-1942 hydrochloride is an ATP-competitive and selective IKKb inhibitor. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1(=CNC2=C1C=C(C=C2)Br)CC(C([O-])=O)[NH3+]</smiles> <smiles>C1(=CNC2=C1C=C(C=C2)Br)CC(C([O-])=O)[NH3+]</smiles> is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-bromotryptophan; major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>C1[C@H]([C@H]([C@@H](C(O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a glycosylarabinose consisting of beta-D-glucopyranose and D-arabinopyranose joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and a D-arabinopyranose.


The molecule <smiles>CCCCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]</smiles> is a tertiany amino compound that is 2,6-dinitro-4-(trifluoromethyl)aniline in which the hydrogens attached to the aniline nitrogen have been replaced by one ethyl and one butyl group. It is used as a pre-emergence herbicide used for the control of grass and other weeds in a range of food and non-food crops. It has a role as a herbicide and an agrochemical. It is a tertiary amino compound, a C-nitro compound, an organofluorine compound and a substituted aniline.


The molecule <smiles>C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=C(C(=CC=C8)S(=O)(=O)[O-])C(=N7)N=C2[N-]3)C9=C4C=CC=C9S(=O)(=O)[O-].[Cu]</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of a copper phthalocyanine-disulfonic acid. It is a conjugate base of a Luxol fast blue MBS (acid form).


The molecule <smiles>CN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> <smiles>CN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> is A piperidinecarboxamide in which N-methylpipecolic acid and 2,6-dimethylaniline have combined to form the amide bond. It is used as a local amide-type anaesthetic. It has the role of local anaesthetic . It has the role of drug allergen . It is also related to or classified as piperidinecarboxamide .


The molecule <smiles>OC(=O)CC=C</smiles> <smiles>OC(=O)CC=C</smiles> is that isomer of butenoic acid having the double bond at position C-3. It is a conjugate acid of but-3-enoate . It is also related to or classified as butenoic acid .


The molecule <smiles>N1=C(C=C(C(=C1C(=O)O)Cl)N)C2=CC=C(C(=C2F)OC)Cl</smiles> <smiles>N1=C(C=C(C(=C1C(=O)O)Cl)N)C2=CC=C(C(=C2F)OC)Cl</smiles> is A  pyridinemonocarboxylic acid that is 4-amino-3-chloropyridine-2-carboxylic acid which is substituted by a 4-chloro-2-fluoro-3-methoxyphenyl group at position 6. It is a herbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has the role of herbicide . It has the role of metabolite . It has the role of synthetic auxin .       It is also related to or classified as monofluorobenzenes  . It is also related to or classified as monomethoxybenzene , pyridinemonocarboxylic acid , aminopyridine , chloropyridine , biaryl , monochlorobenzenes .


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)C)[C@@H](C)CO)C)CN(C)C</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)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-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-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(OCCC1=CC=C(OC)C=C1)C</smiles> <smiles>O=C(OCCC1=CC=C(OC)C=C1)C</smiles> is O-Methyltyrosol acetate. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>C1(=CNC2=C1C=C(C=C2)Br)CC(C(O)=O)N</smiles> <smiles>C1(=CNC2=C1C=C(C=C2)Br)CC(C(O)=O)N</smiles> is A non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a bromo group. It is also related to or classified as bromoamino acid , tryptophan derivative , bromoindole , non-proteinogenic alpha-amino acid .


The molecule <smiles>CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl</smiles> is a cyclopropylcarboxamide obtained by formal condensation of the carboxy group of 2,2-dichloro-1-ethyl-3-methylcyclopropanecarboxylic acid with the amino group of 1-(4-chlorophenyl)ethylamine. A rice fungicide with specific action against Pyricularia oryzae. It is not highly toxic to mammals but shows a moderate level of toxicity to birds, fish and earthworms. It has a role as an EC 4.2.1.94 (scytalone dehydratase) inhibitor, a xenobiotic, a melanin synthesis inhibitor and an antifungal agrochemical. It is a cyclopropylcarboxamide, a member of monochlorobenzenes and an amide fungicide.


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OC1[C@@H]([C@H]([C@@H](CO1)O)O)O</smiles> is conjugate base of dolichyl D-xylosyl phosphate; major species at pH 7.3. It is a conjugate base of a dolichyl D-xylosyl phosphate.


The molecule <smiles>[NH3+]\C(=C/C=C/C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+]\C(=C/C=C/C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of 2-aminomuconic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of human metabolite . It is a conjugate acid of (2Z,4E)-2-aminomuconate(2-) . It is also related to or classified as alpha-amino-acid anion , dicarboxylic acid monoanion .


The molecule <smiles>Cc1cccnc1</smiles> <smiles>Cc1cccnc1</smiles> is A methylpyridine that is pyridine substituted by a methyl group at position 3. It is also related to or classified as methylpyridine .


The molecule <smiles>[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(O)=O</smiles> <smiles>[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(O)=O</smiles> is A C16 straight-chain saturated fatty acid where the aliphatic hydrogens have been replaced by deuterium atoms. Its functional parent is hexadecanoic acid . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid , deuterated fatty acid .


The molecule <smiles>CNCC[C@@H](C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F</smiles> is an N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has S configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar amounts of (R)- and (S)-fluoxetine]. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a conjugate base of a (S)-fluoxetine(1+). It is an enantiomer of a (R)-fluoxetine.


The molecule <smiles>OC(=O)C(=O)C([O-])=O</smiles> <smiles>OC(=O)C(=O)C([O-])=O</smiles> is oxomalonate(1-). Its functional parent is malonate(1-) . It is a conjugate acid of oxomalonate(2-) . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>C1CCC(CC1)(C2=CC=CC=C2)N3CCCC3</smiles> is pyrrolidine in which the hydrogen attached to the nitrogen is substituted by a 1-phenylcyclohex-1-yl group. It has a role as a hallucinogen, a NMDA receptor antagonist and a general anaesthetic. It is a tertiary amine and a member of pyrrolidines.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O</smiles> is A cholanic acid conjugate anion that is the conjugate base of glycocholic acid, 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 N-acylglycinate  . It is also related to or classified as cholanic acid conjugate anion .


The molecule <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C/C=C/CCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C/C=C/CCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E)-octenoyl-CoA; major species at pH 7.3. It is also related to or classified as trans-3-enoyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>[H][C@@]12CC[C@@]3(C)C=CC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C</smiles> <smiles>[H][C@@]12CC[C@@]3(C)C=CC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C</smiles> is A  santonin that is 3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione substituted by methyl groups at positions 3, 5a and 9. It has the role of plant metabolite . It is also related to or classified as santonin  . It is also related to or classified as botanical anti-fungal agent .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP(O)(O)=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP(O)(O)=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is the 2,3-bis-O-(geranylgeranyl)- derivative of sn-glycerol 1-phosphate. It is a conjugate acid of 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate(2-) . It is also related to or classified as 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate  .


The molecule <smiles>BrC1=C(OC2=C(Br)C(=C(Br)C(=C2)O)C)C=C(O)C(=C1C)Br</smiles> <smiles>BrC1=C(OC2=C(Br)C(=C(Br)C(=C2)O)C)C=C(O)C(=C1C)Br</smiles> is 4,6,4',6'-Tetrabromo-3,3'-dihydroxy-5,5'-dimethyldiphenyl ether.  It is also related to or classified as organobromine compound  . It is also related to or classified as aromatic ether .


The molecule <smiles>N1=C(SC=C1)CC(C)C</smiles> <smiles>N1=C(SC=C1)CC(C)C</smiles> is A 1,3-thiazole in which the hydrogen at position 2 has been replaced by an isobutyl group. A food flavour component with a green note that adds the characteristics of ripe tomatoes. Used in blackcurrent, papaya, melon, raspberry, and roast beef flavours, it also enhances the flavour of fresh lime. It has the role of pheromone . It has the role of flavouring agent . It has the role of Maillard reaction product . It is also related to or classified as 1,3-thiazoles .


The molecule <smiles>C[C@@]12CC[C@@H]3[C@@H]([C@H]1C(=C)CC[C@H]2O)OC(=O)C3=C</smiles> is a sesquiterpene lactone of the eudesmanolide group, found particularly in Magnolia grandiflora and Laurus nobilis. It has a role as a metabolite. It is a sesquiterpene lactone and an organic heterotricyclic compound.


The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)O)(C)COC(=O)C6CC6)OC(=O)C7CC7</smiles> is an organic heterotetracyclic compound that is 1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-11-one which is substituted by methyl groups at positions 4, 6a, and 12b; hydroxy groups at positions 3, 6, and 9; and a cyclopropycarbonyloxymethyl group and a cyclopropylcarbonyloxy group at positions 17 and 18 respectively, and a pyridin-3-yl group at position 14 (the (3S,4R,4aR,6S,6aS,12R,12aS,12bS stereoisomer). It is an insecticide that is effective against sucking insects on fruit, vegetables and nuts. It has a role as an insecticide, an agrochemical and a TRPV channel modulator. It is a cyclopropanecarboxylate ester, a member of pyridines, an organic heterotetracyclic compound and a secondary alcohol.


The molecule <smiles>OC1=C(C=2C(CCNC(=O)/C=C/C3=CC(OC)=C(O)C=C3)=CNC2C=C1)C=4C=5C(CCNC(=O)/C=C/C6=CC=C(O)C=C6)=CNC5C=CC4O</smiles> <smiles>OC1=C(C=2C(CCNC(=O)/C=C/C3=CC(OC)=C(O)C=C3)=CNC2C=C1)C=4C=5C(CCNC(=O)/C=C/C6=CC=C(O)C=C6)=CNC5C=CC4O</smiles> is (2E)-N-{2-[5,5'-dihydroxy-3'-(2-{[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}ethyl)-1H,1'H-[4,4'-biindole]-3-yl]ethyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid. Its functional parent is serotonin . It is also related to or classified as carboxamide  . It is also related to or classified as hydroxyindoles .


The molecule <smiles>CCC(CC)NC1=C(C=CC(=C1)C(=O)O)N2C(=O)CCC2(CO)CO</smiles> is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 4 have been replaced by pentan-2-ylamino and 2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl groups, respectively. It is a member of pyrrolidin-2-ones, a secondary amino compound, a member of benzoic acids and a primary alcohol. It derives from a benzoic acid.


The molecule <smiles>O=C(OC)CCC(=O)NCCCCCN(O)C(=O)CC(C)C</smiles> <smiles>O=C(OC)CCC(=O)NCCCCCN(O)C(=O)CC(C)C</smiles> is Tenacibactin A. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC(C)[C@@H]1CC[C@@]2([C@H]1[C@@H]3[C@](CC[C@H]2O3)(C)O)C</smiles> is an organic heterotricyclic compound and sesquiterpenoid that is 11-oxatricyclo[5.3.1.0(2,6)]undecan-8-ol which is substituted by methyl groups at positions 2 and 8, and by an isopropyl group at position 5. The absolute stereochemistry is not known; it is either 1R,2R,5S,6S,7R,8R (as shown), or the enantiomer. It is an organic heterotricyclic compound, a sesquiterpenoid, a tertiary alcohol and a cyclic ether.


The molecule <smiles>C(CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1</smiles> <smiles>C(CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1</smiles> is 1,2-bis(diphenylphosphino)ethane. It has the role of allergen . It is also related to or classified as tertiary phosphine , diphosphanes .


The molecule <smiles>C(CN(CC)CC)N1C=2C(C(=NCC1=O)C3=CC=CC=C3F)=CC(=CC2)Cl</smiles> <smiles>C(CN(CC)CC)N1C=2C(C(=NCC1=O)C3=CC=CC=C3F)=CC(=CC2)Cl</smiles> is A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a 2-(diethylamino)ethyl group, 2-fluorophenyl group and chloro group at positions 1, 5 and 7, respectively. It is a partial agonist of GABAA receptors and used for the treatment of insomnia. It has the role of anxiolytic drug . It has the role of anticonvulsant . It has the role of sedative . It has the role of GABAA receptor agonist .  It is also related to or classified as organochlorine compound  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as 1,4-benzodiazepinone , tertiary amino compound .


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)C(=O)C3=CC=NC=C3</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)C(=O)C3=CC=NC=C3</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and azelaoyl groups at positions 1 and 2 respectively. It derives from a nonanedioic acid. It is a conjugate acid of a 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine(1-).


The molecule <smiles>CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1</smiles> <smiles>CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1</smiles> is an aromatic ether that consists of propylene glycol having a 2-pyridyl group at the O-1 position and a 4-phenoxyphenyl group at the O-3 position. It has the role of juvenile hormone mimic . Its functional parent is 4-phenoxyphenol . It is also related to or classified as pyridines , aromatic ether .


The molecule <smiles>CCn1cc(C([O-])=O)c(=O)c2ccc(C)nc12</smiles> <smiles>CCn1cc(C([O-])=O)c(=O)c2ccc(C)nc12</smiles> is A monocarboxylic acid anion that is the conjugate base of nalidixic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=C(NC=[NH+]1)C[C@@H](C(=O)[O-])[NH3+]</smiles> is the L-enantiomer of histidinium(1+). It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-histidinium(2+). It is a conjugate acid of a L-histidine. It is an enantiomer of a D-histidinium(1+).


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCCCC(=O)[O-])OO</smiles> is a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate in which the chiral centre at position 14 has S-configuration. It is a conjugate base of a (7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosapentaenoic acid.


The molecule <smiles>CC1=CC=CC=C1O</smiles> is a cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10R)-9-[(dimethylamino)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-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S([C@]1(NC(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](O)C=COC3)CC4=CC=CC=C4)C</smiles> <smiles>S([C@]1(NC(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](O)C=COC3)CC4=CC=CC=C4)C</smiles> is Emestrin H. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CCC(=O)N)C(=O)O</smiles> is a L-glutamine derivative that is L-glutamine substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group. It has a role as an epitope. It is a dicarboxylic acid monoamide, a C-nitro compound and a L-glutamine derivative. It contains a 2,4-dinitrophenyl group.


The molecule <smiles>CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl)COCC3CCCO3</smiles> is a beta-triketone that is 2-benzoylcyclohexane-1,3-dione in which the benzoyl group is substituted at positions 2, 3, and 4 by chlorine, (tetrahydrofuran-2-ylmethoxy)methyl, and methylsulfonyl groups, respectively. It is a sulfone, a member of monochlorobenzenes, an ether, an aromatic ketone, a member of cyclohexanones, a member of oxolanes and a beta-triketone.


The molecule <smiles>CCc1ccc(OS(O)(=O)=O)cc1</smiles> <smiles>CCc1ccc(OS(O)(=O)=O)cc1</smiles> is an aryl sulfate that is 4-ethylphenol in which the hydroxy group has been replaced by a sulfooxy group. It has the role of uremic toxin . It has the role of human metabolite . It has the role of gut flora metabolite . Its functional parent is 4-ethylphenol . It is a conjugate acid of 4-ethylphenyl sulfate(1-) . It is also related to or classified as benzenes , aryl sulfate .


The molecule <smiles>CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.Br</smiles> is a hydrobromide that is obtained by reaction of scopolamine with hydrogen bromide. It has a role as a muscarinic antagonist. It contains a scopolamine(1+).


The molecule <smiles>[H]C([H])(C=O)C([H])([H])[C@]([H])(N(C)C)[C@@]([H])(C)O</smiles> <smiles>[H]C([H])(C=O)C([H])([H])[C@]([H])(N(C)C)[C@@]([H])(C)O</smiles> is forosamine. It is also related to or classified as hexosamine  . It is also related to or classified as tetradeoxyhexose derivative .


The molecule <smiles>N#[O+]</smiles> <smiles>N#[O+]</smiles> is A monovalent inorganic cation resulting from the removal of the unpaired electron from nitric oxide. It is also related to or classified as nitrogen oxide , monovalent inorganic cation .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)C</smiles> is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and lauroyl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and a dodecanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and a hexadecanoic acid.


The molecule <smiles>ClC1=C(O)C(C(=O)O[C@@H]2C(=O)C(=C[C@H]([C@H]2O)O)CO)=CC=C1</smiles> <smiles>ClC1=C(O)C(C(=O)O[C@@H]2C(=O)C(=C[C@H]([C@H]2O)O)CO)=CC=C1</smiles> is Phomone A. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)CO)=CC(O)=C2C(=O)/C=C/C4=CC=C(O)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)CO)=CC(O)=C2C(=O)/C=C/C4=CC=C(O)C=C4)CO</smiles> is Chalconaringenin 2',4'-di-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCC1(C)OC(=O)NC1=O</smiles> <smiles>CCC1(C)OC(=O)NC1=O</smiles> is an oxazolidinone that is 1,3-oxazolidine-2,4-dione substituted by a methyl and ethyl group at position 5. It is a metabolite of paramethadione. It has the role of drug metabolite . It has the role of human xenobiotic metabolite . It has the role of human blood serum metabolite . It is also related to or classified as oxazolidinone .


The molecule <smiles>CNCCCC(=O)C1=C(NC(=O)C=C1)O</smiles> is a dihydroxypyridine that is pseudooxynicotine in which the hydrogens at positions 2 and 6 on the pyridine ring are substituted by hydroxy groups. It is a dihydroxypyridine, a secondary amino compound and an aromatic ketone. It derives from a pseudooxynicotine. It is a conjugate base of a 2,6-dihydroxypseudooxynicotinium(1+).