The molecule <smiles>O(C=1C=CC(=CC1Br)Br)C=2C=CC(=C(C2)Br)Br</smiles> <smiles>O(C=1C=CC(=CC1Br)Br)C=2C=CC(=C(C2)Br)Br</smiles> is A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 3', and 4' positions have been replaced by bromines. It is also related to or classified as polybromodiphenyl ether .


The molecule <smiles>COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O</smiles> <smiles>COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O</smiles> is A glycosyloxyisoflavone that is biochanin A 7-O-beta-D-glucoside in which the hydroxy group at position 6 of the glucosyl moiety has been acylated by one of the carboxy groups of malonic acid. Its functional parent is biochanin A . It is a conjugate acid of biochanin A 7-O-beta-D-glucoside 6''-O-malonate . It is also related to or classified as 4'-methoxyisoflavones  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as glycosyloxyisoflavone .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 7-hydroxyheptanoic acid with ascarylopyranose (the alpha anomer).  It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 7-hydroxyheptanoic acid . It is a conjugate acid of oscr#1(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C(=C/C=C/C(CCCCCCCC([O-])=O)=O)/CCCCC</smiles> <smiles>C(=C/C=C/C(CCCCCCCC([O-])=O)=O)/CCCCC</smiles> is A octadecanoid anion that is the conjugate base of 9-oxo-ODE, obtained by deprotonation of the carboxy group; major species at pH 7.3.   It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as octadecanoid anion , oxo fatty acid anion .


The molecule <smiles>[H]C1(CC=C2C34OC3(CCC12C)C1(C)CCC(O)CC1CC4=O)C(C)CCCC(C)C</smiles> <smiles>[H]C1(CC=C2C34OC3(CCC12C)C1(C)CCC(O)CC1CC4=O)C(C)CCCC(C)C</smiles> is astropectenol C. It has the role of animal metabolite . It has the role of marine metabolite .   It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 7-oxo steroid  . It is also related to or classified as C27-steroid , epoxy steroid .


The molecule <smiles>OS(=O)(=O)Oc1ccccc1</smiles> <smiles>OS(=O)(=O)Oc1ccccc1</smiles> is an aryl sulfate that is phenol bearing an O-sulfo substituent. It has the role of human xenobiotic metabolite . Its functional parent is phenol . It is a conjugate acid of phenyl sulfate . It is also related to or classified as aryl sulfate .


The molecule <smiles>CCCCOC(=O)c1ccc(N)cc1</smiles> <smiles>CCCCOC(=O)c1ccc(N)cc1</smiles> is an amino acid ester resulting from the formal condensation of the carboxy group of 4-aminobenzoic acid with the hydroxy group of butan-1-ol. Its local anaesthetic properties have been used for surface anaesthesia of the skin and mucous membranes, and for relief of pain and itching associated with some anorectal disorders. It has the role of local anaesthetic . Its functional parent is butan-1-ol . Its functional parent is 4-aminobenzoic acid . It is also related to or classified as benzoate ester , amino-acid ester , substituted aniline , primary amino compound .


The molecule <smiles>CCC1C(=O)C(=C(O1)C)O</smiles> is a member of the class of furans that is furan-3(2H)-one carrying additional ethyl, hydroxy and methyl substituents at positions 2, 4 and 5 respectively. A key aroma compound in soy sauce and fish sauce. It has a role as a Saccharomyces cerevisiae metabolite. It is a cyclic ketone, an enol and a member of furans.


The molecule <smiles>CC(=C)C1CCC(=CC1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(=C)C1CCC(=CC1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of perillic acid. It has the role of mouse metabolite . Its functional parent is perillic acid . It is also related to or classified as acyl-CoA  .


The molecule <smiles>O(C(=O)CC(CC=O)/C(=C/C)/C=O)CCC1=CC=C(O)C=C1</smiles> <smiles>O(C(=O)CC(CC=O)/C(=C/C)/C=O)CCC1=CC=C(O)C=C1</smiles> is 3'-Deoxyoleacein. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>C1CCC([C@]2([C@@]1(CC[C@H]([C@@H]2O)C(C)C)C)[H])=C</smiles> <smiles>C1CCC([C@]2([C@@]1(CC[C@H]([C@@H]2O)C(C)C)C)[H])=C</smiles> is A eudesmane sesquiterpenoid that is 4a-methyl-8-methylidene-decahydronaphthalene carrying additional hydroxy and isopropyl substituents at positions 1 and 2 respectively (the 1S,2S,4aS,8aS-diastereomer). It is also related to or classified as homoallylic alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as eudesmane sesquiterpenoid .


The molecule <smiles>O\C(=C/C(=C/C([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>O\C(=C/C(=C/C([O-])=O)C([O-])=O)C([O-])=O</smiles> is tricarboxylate anion of 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>OCC=Cc1ccccc1</smiles> <smiles>OCC=Cc1ccccc1</smiles> is A primary alcohol comprising an allyl core with a hydroxy substituent at the 1-position and a phenyl substituent at the 3-position (geometry of the C=C bond unspecified). It has the role of plant metabolite . It is also related to or classified as primary alcohol  .


The molecule <smiles>NC(CC(=O)c1cc(O)ccc1N)C(O)=O</smiles> <smiles>NC(CC(=O)c1cc(O)ccc1N)C(O)=O</smiles> is A  hydroxykynurenine  that is kynurenine bearing a hydroxy group at the position 5. It has the role of human metabolite . It is also related to or classified as hydroxykynurenine .


The molecule <smiles>O[C@]1([C@]2([C@]([C@@H](CC1)C(C)C)(C=C(CC2)C)[H])[H])C</smiles> <smiles>O[C@]1([C@]2([C@]([C@@H](CC1)C(C)C)(C=C(CC2)C)[H])[H])C</smiles> is A cadinane sesquiterpenoid that is cadin-4-ene carrying a hydroxy substituent at position 10. It has the role of fungicide . It has the role of volatile oil component . It has the role of plant metabolite .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as octahydronaphthalenes , cadinane sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>S([N-]C=1N=CC(=CN1)OCCOC)(=O)(=O)C2=CC=CC=C2.[Na+]</smiles> <smiles>S([N-]C=1N=CC(=CN1)OCCOC)(=O)(=O)C2=CC=CC=C2.[Na+]</smiles> is the organic sodium salt of glymidine. It is a hypoglycemic drug used for the treatment of diabetes mellitus. It has the role of hypoglycemic agent . It is also related to or classified as organic sodium salt .


The molecule <smiles>[H][C@]12SCC(\C=C/c3scnc3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> <smiles>[H][C@]12SCC(\C=C/c3scnc3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> is A broad spectrum, third-generation cephalosporin antibiotic with (Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. Generally administered as its orally absorbed pivaloyloxymethyl ester prodrug, it is used for the treatment of mild to moderate infections caused by susceptible strains of microorganisms in acute bacterial exacerbation of chronic bronchitis, community-acquired pneumonia, pharyngitis/tonsillitis, and uncomplicated skin and skin-structure infections. It has the role of antibacterial drug . It is also related to or classified as cephalosporin  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>OC(CCCCCCCCC(O)CC(O)=O)CCCC</smiles> <smiles>OC(CCCCCCCCC(O)CC(O)=O)CCCC</smiles> is 3,12-dihydroxy palmitic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C12=C(C)C3=[N+]4C(=CC5=[N+]6C(=C(C7=[N+]8[C@@]([C@@]9(N1[Co-3]684([N+]=%10C%11=CC(=C(C=C%11N(C%10)[C@@H]%12[C@@H]([C@@H]([C@H](O%12)CO)OP([O-])(O[C@](CNC(CC[C@@]2([C@H]9CC(N)=O)C)=O)([H])C)=O)O)C)C)ON=O)[H])([C@@]([C@@H]7CCC(N)=O)(C)CC(N)=O)C)C)[C@@]([C@@H]5CCC(N)=O)(C)CC(N)=O)C([C@@H]3CCC(N)=O)(C)C</smiles> <smiles>C12=C(C)C3=[N+]4C(=CC5=[N+]6C(=C(C7=[N+]8[C@@]([C@@]9(N1[Co-3]684([N+]=%10C%11=CC(=C(C=C%11N(C%10)[C@@H]%12[C@@H]([C@@H]([C@H](O%12)CO)OP([O-])(O[C@](CNC(CC[C@@]2([C@H]9CC(N)=O)C)=O)([H])C)=O)O)C)C)ON=O)[H])([C@@]([C@@H]7CCC(N)=O)(C)CC(N)=O)C)C)[C@@]([C@@H]5CCC(N)=O)(C)CC(N)=O)C([C@@H]3CCC(N)=O)(C)C</smiles> is nitritocobalamin. It is also related to or classified as R-cob(III)alamin  . It is also related to or classified as cobalamins .


The molecule <smiles>[NH3+]CCCC[NH2+]CCCC[NH3+]</smiles> <smiles>[NH3+]CCCC[NH2+]CCCC[NH3+]</smiles> is trication of sym-homospermidine arising from protonation of all three amino groups; major species at pH 7.3. It is a conjugate acid of sym-homospermidine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C/C=C/C1=CC=C(C=C1)O</smiles> is a phenylpropanoid that is phenol substituted at position 4 by a prop-1-enyl group (the trans-isomer) It is a phenylpropanoid and a member of phenols. It derives from a phenol.


The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O</smiles> <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O</smiles> is dianion of UDP-4-dehydro-6-deoxy-D-glucose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C(CC/C=C\CCCCCCO)CCCCC(O)=O</smiles> <smiles>C(CC/C=C\CCCCCCO)CCCCC(O)=O</smiles> is an omega-hydroxy-long-chain fatty acid that is palmitoleic acid [(9Z)-16-hexadec-9-enoic acid) which is substituted by a hydroxy group at the terminal carbon. It is a conjugate acid of (9Z)-16-hydroxyhexadec-9-enoate . It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as monounsaturated fatty acid .


The molecule <smiles>O(C=1C=CC(=CC1Br)Br)C=2C=CC(=CC2)Br</smiles> <smiles>O(C=1C=CC(=CC1Br)Br)C=2C=CC(=CC2)Br</smiles> is A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, and 4' positions have been replaced by bromines. It is also related to or classified as polybromodiphenyl ether .


The molecule <smiles>C1=CN(C=N1)C1=CC=CC=C1</smiles> <smiles>C1=CN(C=N1)C1=CC=CC=C1</smiles> is A member of the class of imidazoles that is 1H-imidazole substituted by a phenyl group at position 1. It has the role of P450 inhibitor . It is also related to or classified as benzenes , imidazoles .


The molecule <smiles>O(C(=O)CC(C)C)C1=CC=C(C=C1)C</smiles> <smiles>O(C(=O)CC(C)C)C1=CC=C(C=C1)C</smiles> is 4-Methylphenyl 3-methylbutanoate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> is campestanol. It is also related to or classified as C28-steroid  . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>C=1(C(=CC(=CC1)O)C)O</smiles> <smiles>C=1(C(=CC(=CC1)O)C)O</smiles> is A member of the class of hydroquinones that is hydroquinone in which one of the benzene hydrogens has been replaced by a methyl group. It has the role of angiogenesis inhibitor . It has the role of anti-inflammatory agent . It has the role of Penicillium metabolite . It is also related to or classified as hydroquinones  .


The molecule <smiles>C1=CC=C(C=C1)CC(=O)NCC(=O)O</smiles> is a N-acylglycine that is glycine substituted on nitrogen with a phenylacetyl group. It has a role as a mouse metabolite and a human metabolite. It is a monocarboxylic acid amide, a monocarboxylic acid and a N-acylglycine. It is a conjugate acid of a phenylacetylglycine(1-).


The molecule <smiles>O=C\C=C\c1ccccc1</smiles> <smiles>O=C\C=C\c1ccccc1</smiles> is the E (trans) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes. It has the role of sensitiser . It has the role of hypoglycemic agent . It has the role of flavouring agent . It has the role of vasodilator agent . It has the role of antifungal agent . It has the role of EC 4.3.1.24 (phenylalanine ammonia-lyase) inhibitor . It has the role of plant metabolite . It is also related to or classified as 3-phenylprop-2-enal  . It is also related to or classified as cinnamaldehydes .


The molecule <smiles>F[Au-](F)(F)F</smiles> <smiles>F[Au-](F)(F)F</smiles> is tetrafluoroaurate(1-). It is also related to or classified as gold coordination entity , perfluorometallate anion .


The molecule <smiles>[O-]ON=O</smiles> <smiles>[O-]ON=O</smiles> is the nitrogen oxoanion formed by loss of a proton from peroxynitrous acid. It has the role of human metabolite . It is also related to or classified as reactive oxygen species , nitrogen oxoanion , reactive nitrogen species .


The molecule <smiles>C1([C@H]([C@H](OC([C@@H]([C@H]([C@@H](O1)C)OC(CC(C)C)=O)CCCCCC)=O)C)NC(C2=C(C(=CC=C2)NC(=O)[H])O)=O)=O</smiles> <smiles>C1([C@H]([C@H](OC([C@@H]([C@H]([C@@H](O1)C)OC(CC(C)C)=O)CCCCCC)=O)C)NC(C2=C(C(=CC=C2)NC(=O)[H])O)=O)=O</smiles> is A nine-membered bis-lactone having methyl substituents at the 2- and 6-positions, an n-hexyl substituent at the 8-position, an acyloxy substituent at the 7-position and an aroylamido substituent at the 3-position. It is produced by Streptomyces bacteria and has found commercial use as a fish poison. It has the role of piscicide . It has the role of mitochondrial respiratory-chain inhibitor . It has the role of antifungal agent .    It is also related to or classified as phenols  . It is also related to or classified as macrodiolide , benzamides , formamides .


The molecule <smiles>C1[C@H]([C@@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)O</smiles> is a ketohexose monophosphate that is D-tagatopyranose in which the phosphono substituent is located at position 1. It derives from a D-tagatopyranose. It is a conjugate acid of a D-tagatopyranose 1-phosphate(2-).


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)COc1ccccc1</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)COc1ccccc1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenoxyacetic acid. Its functional parent is phenoxyacetic acid . It is also related to or classified as acyl-CoA  .


The molecule <smiles>Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3ccccc23)c1Br</smiles> <smiles>Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3ccccc23)c1Br</smiles> is bromoeosin. Its functional parent is fluorescein (lactone form) . It is also related to or classified as organobromine compound  .


The molecule <smiles>C(CC/C=C\CCCCCCO)CCCCC([O-])=O</smiles> <smiles>C(CC/C=C\CCCCCCO)CCCCC([O-])=O</smiles> is an omega-hydroxy-long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-16-hydroxyhexadec-9-enoic acid. The major species at pH 7.3. It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as monounsaturated fatty acid anion  .


The molecule <smiles>NC(=O)Nc1[nH]cnc1C(O)=O</smiles> <smiles>NC(=O)Nc1[nH]cnc1C(O)=O</smiles> is an imidazole-4-carboxylic acid compound having a ureido substituent at the 5-position. It is also related to or classified as imidazole-4-carboxylic acid , ureas .


The molecule <smiles>O[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O</smiles> <smiles>O[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O</smiles> is chorismate(2-). It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as polyunsaturated dicarboxylic acid dianion  .


The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C(C([C@H]1O2)=O)COC(CC(CC(O)=O)(O)C)=O)=O)/CCC=C(C)C</smiles> <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C(C([C@H]1O2)=O)COC(CC(CC(O)=O)(O)C)=O)=O)/CCC=C(C)C</smiles> is A class I yanuthone that is yanuthone E in which the secondary hydroxy group has been oxidised to the corresponding ketone. It is the only one of the sixteen yanuthones described up to 2015 to display strong antimicrobial activity. It has the role of antifungal agent . It has the role of Aspergillus metabolite . Its functional parent is yanuthone E . Its functional parent is 3-hydroxy-3-methylglutaric acid .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as class I yanuthone , dicarboxylic acid monoester .


The molecule <smiles>C1=CC2=C(C=CC(=C2N=O)O)C=C1S(=O)(=O)O</smiles> is an arenesulfonic acid that is 5,6-dihydronaphthalene-2-sulfonic acid bearing hydroxyimino and oxo substituents at positions 5 and 6 respectively. The trisodium-iron(3+) salt is the biological stain 'naphthol green B'. It is an arenesulfonic acid, a ketoxime and a naphthalenone. It is a conjugate acid of a 5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate.


The molecule <smiles>CCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Heptopyranosides. It is also related to or classified as O-acyl carbohydrate , fatty acid derivative .


The molecule <smiles>OC(=O)CNC(=O)Cc1ccccc1</smiles> <smiles>OC(=O)CNC(=O)Cc1ccccc1</smiles> is A N-acylglycine that is glycine substituted on nitrogen with a phenylacetyl group. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of phenylacetylglycine(1-) . It is also related to or classified as N-acylglycine  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(OC)=C(OC)C(O)=C3OC)C4=CC(OC)=C(O)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(OC)=C(OC)C(O)=C3OC)C4=CC(OC)=C(O)C=C4)CO</smiles> is 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C12=CC=CC=C1N=C3C(=C2)CN4C(C5=C(C=C34)[C@](CC(OC5)=O)(CC)O)=O</smiles> <smiles>C12=CC=CC=C1N=C3C(=C2)CN4C(C5=C(C=C34)[C@](CC(OC5)=O)(CC)O)=O</smiles> is an organic heteropentacyclic compound that is (5R)-5-ethyl-5-hydroxy-8-(quinolin-3-ylmethyl)-1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione in which position 7 of the oxepinopyridine group has been joined to position 2 of the quinoline ring by a single bond. A semisynthetic analogue of camptothecin, it is an inhibitor of topoisomerase I. It has the role of antineoplastic agent . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organonitrogen heterocyclic compound , organic heteropentacyclic compound , epsilon-lactone .


The molecule <smiles>CC(C)C(=O)/C=C\\C=C(/C(=O)O)\\O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is (2E,4Z)-7-methyl-2,4-octadienoic acid carrying hydroxy and oxo substituents at positions 2 and 6 respectively. It is an alpha,beta-unsaturated monocarboxylic acid, a 2-hydroxy monocarboxylic acid and a 6-oxo monocarboxylic acid. It is a conjugate acid of a (2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoate.


The molecule <smiles>CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC</smiles> <smiles>CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC</smiles> is A triglyceride obtained by acylation of the three hydroxy groups of glycerol by octanoic acid. Used as an alternative energy source to glucose for patients with mild to moderate Alzheimer's disease. It has the role of anticonvulsant . It has the role of plant metabolite . It is also related to or classified as triglyceride  . It is also related to or classified as octanoate ester  .


The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)NC([H])=O)C)(=O)[O-])(=O)[O-])[C@H](C1)O</smiles> <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)NC([H])=O)C)(=O)[O-])(=O)[O-])[C@H](C1)O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose. Major microspecies at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC(C)[C@]1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)[O-])C.[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazamox with 1 mol eq. of ammonia. It contains a (S)-imazamox(1-). It is an enantiomer of a (R)-imazamox-ammonium.


The molecule <smiles>OC=1C(=C(CCCCCCC/C=C/C/C=C/C/C=C\CC)C=CC1)C(O)=O</smiles> <smiles>OC=1C(=C(CCCCCCC/C=C/C/C=C/C/C=C\CC)C=CC1)C(O)=O</smiles> is Antibiotic SB 202742. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>O(C(C1=CC=CC=C1)C)C(=O)C(C)C</smiles> <smiles>O(C(C1=CC=CC=C1)C)C(=O)C(C)C</smiles> is 1-Phenylethyl isobutyrate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>Cc1c[nH]c(=O)nc1N</smiles> <smiles>Cc1c[nH]c(=O)nc1N</smiles> is A pyrimidine that is a derivative of cytosine, having a methyl group at the 5-position. It has the role of human metabolite . Its functional parent is cytosine . It is also related to or classified as methylcytosine , pyrimidines .


The molecule <smiles>O(C(=O)CC(C)C)CC1=CC=CC=C1</smiles> <smiles>O(C(=O)CC(C)C)CC1=CC=CC=C1</smiles> is Benzyl 3-methylbutanoate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> <smiles>[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cholic acid. Its functional parent is cholic acid . It is a conjugate acid of choloyl-CoA(4-) . It is also related to or classified as choloyl-CoAs .


The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)=O)/CC/C=C(\C)/CO</smiles> <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)=O)/CC/C=C(\C)/CO</smiles> is A class I yanuthone that is yanuthone F in which the hydroxy group attached to the epoxycyclohexenone ring has been converted into the corresponding beta-D-glucoside. It has the role of Aspergillus metabolite . Its functional parent is yanuthone F .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as class I yanuthone .


The molecule <smiles>COCCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> <smiles>COCCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> is nonaethylene glycol in which one of the hydroxy groups is substituted by methoxy. Its functional parent is nonaethylene glycol . It is also related to or classified as hydroxypolyether  .


The molecule <smiles>O=C(O[C@]1([C@@H](O[C@]2(O[C@@H]([C@@H](C)CC2)C/C=C(/C=C/[C@H](O)[C@H](/C=C/C(=O)O)C)\C)CC1)/C=C/C(=C/C(=O)O)/C)CCCCC)/C=C/C(=O)OC</smiles> <smiles>O=C(O[C@]1([C@@H](O[C@]2(O[C@@H]([C@@H](C)CC2)C/C=C(/C=C/[C@H](O)[C@H](/C=C/C(=O)O)C)\C)CC1)/C=C/C(=C/C(=O)O)/C)CCCCC)/C=C/C(=O)OC</smiles> is Reveromycin D 4' methyl ester. It is also related to or classified as diterpene glycoside .


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C</smiles> is sultamicillin. Its functional parent is ampicillin . Its functional parent is sulbactam . It is also related to or classified as penicillanic acid ester .


The molecule <smiles>O1C2=C(C(OC)=C(OC)C(O)=C2)C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3</smiles> <smiles>O1C2=C(C(OC)=C(OC)C(O)=C2)C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3</smiles> is Quercetagetin 3,5,6,3'-tetramethyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 40:2 in which the acyl group specified at positions 1 and 2 is (11Z)-eicosenoyl respectively. It derives from an (11Z)-icos-11-enoic acid.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(C(=O)CCC3=CC4=C(OC=C4)C=C3)=C(O)C=C(C2)C)COC(OC)=O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(C(=O)CCC3=CC4=C(OC=C4)C=C3)=C(O)C=C(C2)C)COC(OC)=O</smiles> is ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C12=CC(=C(C=C1N=C3C(=C2)CN4C(C5=C(C=C43)[C@](CC(OC5)=O)(CC)O)=O)F)F</smiles> <smiles>C12=CC(=C(C=C1N=C3C(=C2)CN4C(C5=C(C=C43)[C@](CC(OC5)=O)(CC)O)=O)F)F</smiles> is an organic heteropentacyclic compound that is (5R)-8-[(6,7-difluoroquinolin-3-yl)methyl]-5-ethyl-5-hydroxy-1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione in which position 7 of the oxepinopyridine moiety is joined to position 3 of the difluoroquinoine ring by a single bond. An E-ring modified camptothecin analogue that has greater lactone stability in plasma compared with other topoisomerase I inhibitors. It has the role of antineoplastic agent . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . Its functional parent is (R)-homocamptothecin . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organofluorine compound  . It is also related to or classified as organonitrogen heterocyclic compound , organic heteropentacyclic compound , epsilon-lactone .


The molecule <smiles>C1CN(CCN1CCCC2(C3=CC=CC=C3)OCCO2)C(C4=CC=CC=C4)C5=CC=CC=C5</smiles> <smiles>C1CN(CCN1CCCC2(C3=CC=CC=C3)OCCO2)C(C4=CC=CC=C4)C5=CC=CC=C5</smiles> is an N-alkylpiperazine in which the two amino hydrogens of piperazine have been replaced by diphenylmethyl and 3-(2-phenyl-1,3-dioxolan-2-yl)propyl groups. A calcium channel blocker and serotonin (5-HT2) receptor antagonist used in the treatment of migraine. It has the role of vasodilator agent . It has the role of calcium channel blocker . It has the role of serotonergic antagonist . It is also related to or classified as dioxolane , N-alkylpiperazine , cyclic ketal .


The molecule <smiles>CC1C(=O)NC(=O)NC1=O</smiles> <smiles>CC1C(=O)NC(=O)NC1=O</smiles> is 5-methylbarbituric acid. It is a conjugate acid of 5-methylbarbituride . It is also related to or classified as barbiturates  .


The molecule <smiles>C[N+](C)(C)CCOS([O-])(=O)=O</smiles> <smiles>C[N+](C)(C)CCOS([O-])(=O)=O</smiles> is an ammonium betaine that is the conjugate base of choline hydrogen sulfate, obtained by deprotonation of the sulfate OH group. It is also related to or classified as choline sulfates , ammonium betaine .


The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)COC(CC(CC(O)=O)(O)C)=O)=O)/CCC=C(C)C</smiles> <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)COC(CC(CC(O)=O)(O)C)=O)=O)/CCC=C(C)C</smiles> is A class I yanuthone that is 22-deacetylyanuthone A in which the primary alcohol has been esterified by condensation with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid. It has the role of Aspergillus metabolite . Its functional parent is 22-deacetylyanuthone A . Its functional parent is 3-hydroxy-3-methylglutaric acid .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as class I yanuthone , dicarboxylic acid monoester .


The molecule <smiles>C=CCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 2-oxoundec-10-en-1-yl group.


The molecule <smiles>CC(C)c1oc(=O)cc2c1C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O</smiles> <smiles>CC(C)c1oc(=O)cc2c1C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O</smiles> is Hallactone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H]C(=O)[C@@H](O)COP(O)(O)=O</smiles> <smiles>[H]C(=O)[C@@H](O)COP(O)(O)=O</smiles> is L-glyceraldehyde 3-phosphate. Its functional parent is L-glyceraldehyde . It is also related to or classified as glyceraldehyde 3-phosphate  .


The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)S(=O)C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is an L-alpha-amino acid zwitterion formed from hercynylcysteine sulfoxide by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a hercynylcysteine sulfoxide.


The molecule <smiles>O(C=1C2=C3C(N(C(=O)C(=O)C3=CC1O)C)=CC=4C2=CC=CC4)C</smiles> <smiles>O(C=1C2=C3C(N(C(=O)C(=O)C3=CC1O)C)=CC=4C2=CC=CC4)C</smiles> is Aristolodione. Its functional parent is aporphine . It is also related to or classified as isoquinoline alkaloid .


The molecule <smiles>OCC(O)COC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12</smiles> <smiles>OCC(O)COC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12</smiles> is A carboxylic ester that is 2,3-dihydroxypropyl anthranilate in which the amino group is substituted by a 7-chloroquinolin-4-yl group. A non-steroidal anti-inflammatory drug, glafenine and its hydrochloride salt were used for the relief of all types of pain, but high incidence of anaphylactic reactions resulted in their withdrawal from the market. It has the role of inhibitor . It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . Its functional parent is glycerol . Its functional parent is anthranilic acid . It is also related to or classified as glycol  . It is also related to or classified as carboxylic ester  . It is also related to or classified as organochlorine compound  . It is also related to or classified as aminoquinoline  . It is also related to or classified as secondary amino compound .


The molecule <smiles>C=1C(=NC=C(N1)O)O</smiles> <smiles>C=1C(=NC=C(N1)O)O</smiles> is A pyrazine substituted by a hydroxy group at positions 2 and 5. It is also related to or classified as diol  . It is also related to or classified as pyrazines .


The molecule <smiles>[C@@H]1(OS(O)(=O)=O)[C@]2(CC[C@]3([C@]([C@@]2(CC1)[H])(CC[C@@]4([C@@]3(CC[C@@H](C4)O)C)[H])[H])[H])C</smiles> <smiles>[C@@H]1(OS(O)(=O)=O)[C@]2(CC[C@]3([C@]([C@@]2(CC1)[H])(CC[C@@]4([C@@]3(CC[C@@H](C4)O)C)[H])[H])[H])C</smiles> is an androstane sulfate that is 5alpha-androstan-3beta,17beta-diol in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. Its functional parent is 5alpha-androstane-3beta,17beta-diol . It is a conjugate acid of (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-) .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as androstane sulfate .


The molecule <smiles>O[C@@]1([C@]2([C@@](CC[C@](C2)(C(C)C)O)([C@H](O)CC1)C)[H])C</smiles> <smiles>O[C@@]1([C@]2([C@@](CC[C@](C2)(C(C)C)O)([C@H](O)CC1)C)[H])C</smiles> is A eudesmane sesquiterpenoid that is eudesmane carrying three hydroxy substituents at positions 1, 4 and 7. It has the role of plant metabolite . It is also related to or classified as triol , eudesmane sesquiterpenoid .


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O</smiles> is A triterpenoid saponin that is hederagenin attached to an alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has the role of plant metabolite . Its functional parent is hederagenin .   It is also related to or classified as alpha-L-arabinopyranoside  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>O(C)C1=CC2=C(NC=C2CC(O)=O)C=C1</smiles> <smiles>O(C)C1=CC2=C(NC=C2CC(O)=O)C=C1</smiles> is A member of the class of indole-3-acetic acids in which the hydrogen at position 5 of indole-3-acetic acid has been replaced by a methoxy group. It has the role of Brassica napus metabolite . It has the role of antibacterial agent . It has the role of carcinogenic agent . It has the role of marine xenobiotic metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite . It is also related to or classified as indole-3-acetic acids , aromatic ether .


The molecule <smiles>[H]C(=O)CCNC(C)=O</smiles> <smiles>[H]C(=O)CCNC(C)=O</smiles> is 3-acetamidopropanal. Its functional parent is propanal . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as alpha-CH2-containing aldehyde  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> is cholesteryl beta-D-glucoside. Its functional parent is cholesterol . It is also related to or classified as sterol 3-beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)COC(CC(CC(O)=O)(O)C)=O)=O)/CCCC(C)(C)O</smiles> <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)COC(CC(CC(O)=O)(O)C)=O)=O)/CCCC(C)(C)O</smiles> is A class I yanuthone that is yanuthone E in which the sesquiterpenoid double bond furthest from the epoxycyclohexenone ring has undergone formal addition of water to give the corresponding tertiary alcohol. It has the role of Aspergillus metabolite . Its functional parent is yanuthone E . Its functional parent is 3-hydroxy-3-methylglutaric acid .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as class I yanuthone , triol , dicarboxylic acid monoester .


The molecule <smiles>C=1C=C(C=C2C1C=CC(=O)O2)OC</smiles> <smiles>C=1C=C(C=C2C1C=CC(=O)O2)OC</smiles> is A member of the class of coumarins that is coumarin substituted by a methoxy group at position 7. It has the role of fluorochrome . It is also related to or classified as coumarins .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(C(=O)CCC3=CC=C(O)C=C3)=C(O)C=C(O)C2)COC(=O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(C(=O)CCC3=CC=C(O)C=C3)=C(O)C=C(O)C2)COC(=O)C</smiles> is Phloretin 2'-O-(6''-O-acetylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)CN2C</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)CN2C</smiles> is an ergot alkaloid that is ergoline which contains a double bond between positions 8 and 9, and which is substituted by methyl groups at positions 6 and 8. It is also related to or classified as ergot alkaloid .


The molecule <smiles>O1C(C2(O)C(C(OC2)C3=CC(OC)=C(O)C=C3)C1)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4</smiles> <smiles>O1C(C2(O)C(C(OC2)C3=CC(OC)=C(O)C=C3)C1)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4</smiles> is 8-Hydroxypinoresinol 4-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>C1=CC=C(C=C1)C#CC(=O)O</smiles> is an acetylenic compound that is propynoic acid in which the acetylenic hydrogen is replaced by a phenyl group. It is an alpha,beta-unsaturated monocarboxylic acid, an acetylenic compound and a member of benzenes. It derives from a propynoic acid.


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is melibiitol. It has the role of mouse metabolite . It is also related to or classified as alditol  .


The molecule <smiles>[H]C(=O)N[C@@H](CCSC)C([O-])=O</smiles> <smiles>[H]C(=O)N[C@@H](CCSC)C([O-])=O</smiles> is the conjugate base of N-formyl-L-methionine; major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>P(N)(=N)=N</smiles> <smiles>P(N)(=N)=N</smiles> is A phosphorus molecular entity that is phosphine in which the hydrogens are substituted by two imino groups and an amino group. It is also related to or classified as phosphorus molecular entity , nitrogen molecular entity .


The molecule <smiles>CN1C(CCCNC(N)=[NH2+])=CN2C=CC=C2C1=O</smiles> <smiles>CN1C(CCCNC(N)=[NH2+])=CN2C=CC=C2C1=O</smiles> is A guanidinium ion resulting from the protonation of the guanidyl group of peramine; Major microspecies at pH 7.3. It is a conjugate acid of peramine . It is also related to or classified as guanidinium ion  .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#38 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is oscr#38 . Its functional parent is (3R)-3,21-dihydroxyhenicosanoic acid . It is a conjugate acid of bhos#38(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>NCCC(=O)c1cc(O)ccc1N</smiles> <smiles>NCCC(=O)c1cc(O)ccc1N</smiles> is A hydroxykynurenamine where the hydroxy group is located at the 5-position. It has the role of mouse metabolite . It is also related to or classified as hydroxykynurenamine , primary amino compound .


The molecule <smiles>CC(CCC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)CO)=O)C(O)=O</smiles> <smiles>CC(CCC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)CO)=O)C(O)=O</smiles> is A class I yanuthone that is 5,6-epoxy-4-hydroxy-3-hydroxymethylcyclohex-2-en-1-one which is substituted at position 6 by a (2E)-7-carboxy-3-methyloct-2-en-1-yl group (the R,R,R stereoisomer). It has the role of Aspergillus metabolite .  It is also related to or classified as primary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as class I yanuthone , monocarboxylic acid .


The molecule <smiles>CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO</smiles> is an aminoquinoline that is chloroquine in which one of the N-ethyl groups is hydroxylated at position 2. An antimalarial with properties similar to chloroquine that acts against erythrocytic forms of malarial parasites, it is mainly used as the sulfate salt for the treatment of lupus erythematosus, rheumatoid arthritis, and light-sensitive skin eruptions. It has a role as an antimalarial, an antirheumatic drug, a dermatologic drug and an anticoronaviral agent. It is an aminoquinoline, an organochlorine compound, a primary alcohol, a secondary amino compound and a tertiary amino compound. It derives from a chloroquine. It is a conjugate base of a hydroxychloroquine(2+).


The molecule <smiles>O.Cl.Cc1ccc(cc1)C(=C/CN1CCCC1)\c1ccccn1</smiles> <smiles>O.Cl.Cc1ccc(cc1)C(=C/CN1CCCC1)\c1ccccn1</smiles> is A hydrate that is the monohydrate form of triprolidine hydrochloride. A sedating antihistamine, it is used for the symptomatic relief of uticaria, rhinitis, and various pruritic skin disorders. It has the role of H1-receptor antagonist . It is also related to or classified as hydrate .


The molecule <smiles>Oc1ccc2nc(sc2c1)-c1nc(=O)[cH-]s1</smiles> <smiles>Oc1ccc2nc(sc2c1)-c1nc(=O)[cH-]s1</smiles> is the conjugate base of oxidized Photinus luciferin arising from removal of the acidic proton at the 5-position of the thiazol-4-one ring; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>[H][C@]12C[C@]3(C)CCC[C@]3(C)C1=C[C@@]1(C)CC[C@]3(C)CC[C@H](C(C)C)[C@@]3([H])[C@]21[H]</smiles> <smiles>[H][C@]12C[C@]3(C)CCC[C@]3(C)C1=C[C@@]1(C)CC[C@]3(C)CC[C@H](C(C)C)[C@@]3([H])[C@]21[H]</smiles> is A sesterterpene produced in the bacterium Streptomyces subrutilus. It has the role of bacterial metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as carbopentacyclic compound , polycyclic olefin .


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)C[NH+]2C</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)C[NH+]2C</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of agroclavine. The major species at pH 7.3. It is a conjugate acid of agroclavine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a trisaccharide consisting of beta-D-galactopyranose, alpha-D-glucopyranose and D-glucopyranose residuce joined in sequence by (1->4) glycosidic linkages. It derives from a maltose and an alpha-lactose.


The molecule <smiles>[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> <smiles>[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> is A cephalosporin carboxylis acid anion having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups, formed by proton loss from the carboxy group of ceftriaxone. It is also related to or classified as cephalosporin carboxylic acid anion .


The molecule <smiles>[H][C@@]12CC[C@@]34O[C@@H]3C(O)=C(C[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])C#N</smiles> <smiles>[H][C@@]12CC[C@@]34O[C@@H]3C(O)=C(C[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])C#N</smiles> is an epoxy steroid that is 3,17beta-dihydroxy-5alpha-androst-2-ene-2-carbonitrile in which the oxygen of the epoxy group is joined to the 4alpha and 5 alpha positions. It has the role of antineoplastic agent . It has the role of abortifacient . It has the role of EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitor .  It is also related to or classified as nitrile  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as epoxy steroid , 3-hydroxy steroid , androstanoid .


The molecule <smiles>C(=C\C/C=C\CCCC(C)O)\CCCCCCCC(=O)O</smiles> <smiles>C(=C\C/C=C\CCCC(C)O)\CCCCCCCC(=O)O</smiles> is an (omega-1)-hydroxy-long-chain fatty acid that is the conjugate base of (9Z,12Z)-octadeca-9,12-dienoic acid which has been substituted at position 17 by a hydroxy group. It is a conjugate acid of (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , (omega-1)-hydroxy fatty acid .


The molecule <smiles>C=1(C=C(C(=CC1)O)O)/C=C/C(NCCCNCCCCN)=O</smiles> <smiles>C=1(C=C(C(=CC1)O)O)/C=C/C(NCCCNCCCCN)=O</smiles> is N-caffeoylspermidine. Its functional parent is trans-caffeic acid . Its functional parent is spermidine . It is also related to or classified as secondary carboxamide  . It is also related to or classified as catechols  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)O)O)O)O)O)CO)O)O)O)O</smiles> is an arabinotetraose in which the four arabinofuranose residues are in a beta(1->2), alpha(1->5) and alpha(1->5) linear sequence (with alpha-configuration at the reducing end). Corresponds to part of the lipoarabinomannam from Mycobacterium leprae and M. tuberculosis. It has a role as an epitope.


The molecule <smiles>OC(=O)CNC(=O)CC1=CNC2=CC=C(O)C=C12</smiles> <smiles>OC(=O)CNC(=O)CC1=CNC2=CC=C(O)C=C12</smiles> is an N-acylglycine resulting from the formal condensation of the carboxy group of (5-hydroxyindol-3-yl)acetic acid with the amino group of glycine. It has the role of rat metabolite . Its functional parent is (5-hydroxyindol-3-yl)acetic acid . It is also related to or classified as N-acylglycine  . It is also related to or classified as hydroxyindoles .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#36 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is oscr#36 . Its functional parent is (3R)-3,20-dihydroxyicosanoic acid . It is a conjugate acid of bhos#36(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)CO)=O)/CCC=C(C)C</smiles> <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)CO)=O)/CCC=C(C)C</smiles> is A class I yanuthone that is 7-deacetoxyyanuthone A in which the methyl group attached to the epoxy-cyclohexenone ring has been oxidised to the corresponding hydroxymethyl group. It has the role of Aspergillus metabolite . Its functional parent is 7-deacetoxyyanuthone A .  It is also related to or classified as primary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as class I yanuthone .


The molecule <smiles>CCCCCCCCCCCCCCCCC=C</smiles> <smiles>CCCCCCCCCCCCCCCCC=C</smiles> is an octadecene with unsaturation at C-1. It is also related to or classified as octadecene  .


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO</smiles> is Quercetin 3-arabinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)CCCCCCCNS(=O)(=O)[O-]</smiles> is an organic sulfamate oxoanion that is the conjugate base of (8-methylnonyl)sulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of an (8-methylnonyl)sulfamic acid.


The molecule <smiles>[Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O</smiles> <smiles>[Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O</smiles> is A gadolinium coordination entity that consists of Gd(3+) coordinated to 3,6,9-triazaundecadiamide in which each of the amide nitrogens is substituted by a 2-methoxyethyl group and in which the nitrogens at positions 3, 6, and 9 are each substituted by carboxylatomethyl group. The gadolinium is coordinated to the three tertiary amino groups as well as to the carboxylate groups. A white odourless powder that is freely soluble in water, gadoversetamide has paramagnetic properties and is used as a contrast agent in magnetic resonance imaging. It distributes mainly in extracellular fluid, but does not cross the blood-brain barrier. It is used particularly in imaging the brain, spine and liver. It has the role of MRI contrast agent . It is also related to or classified as gadolinium coordination entity .


The molecule <smiles>O(C(=O)CCCCCCC(C)C)CC1=CC(OC)=C(O)C=C1</smiles> <smiles>O(C(=O)CCCCCCC(C)C)CC1=CC(OC)=C(O)C=C1</smiles> is Dihydrocapsiate. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C(=C\C/C=C\CCCC(C)O)\CCCCCCCC(=O)[O-]</smiles> <smiles>C(=C\C/C=C\CCCC(C)O)\CCCCCCCC(=O)[O-]</smiles> is an (omega-1)-hydroxy-long-chain fatty acid anion that is the conjugate base of (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (omega-1)-hydroxy-long-chain fatty acid anion  . It is also related to or classified as polyunsaturated fatty acid anion .


The molecule <smiles>CC(=O)c1ccc(C)o1</smiles> <smiles>CC(=O)c1ccc(C)o1</smiles> is A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively. It is also related to or classified as furans , methyl ketone , aromatic ketone .


The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@H]1C)C[C@H](C2)O</smiles> <smiles>O=C1N2[C@@H](C(=O)N[C@H]1C)C[C@H](C2)O</smiles> is S,R,R-cyclo(Ala, OHPro). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC(=O)Cc1c[nH]c2ccc(O)cc12</smiles> <smiles>OC(=O)Cc1c[nH]c2ccc(O)cc12</smiles> is A member of the class of indole-3-acetic acids that is  indole-3-acetic acid substituted by a hydroxy group at C-5. It has the role of drug metabolite . It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of (5-hydroxyindol-3-yl)acetate . It is also related to or classified as indole-3-acetic acids .


The molecule <smiles>C=1C(=CC=CC1)[C@H](CCCl)O</smiles> <smiles>C=1C(=CC=CC1)[C@H](CCCl)O</smiles> is (S)-3-chloro-1-phenyl-1-propanol. It is also related to or classified as aromatic alcohol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#34 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is oscr#34 . Its functional parent is (3R)-3,19-dihydroxynonadecanoic acid . It is a conjugate acid of bhos#34(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)CO)=O)/CC/C=C(\C)/CO</smiles> <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)CO)=O)/CC/C=C(\C)/CO</smiles> is A class I yanuthone that is 22-deacetoxyyanuthone A in which one of the hydrogens of the trans-terminal methyl groups of the sesquiterpenoid side-chain has been replaced by a hydroxy group. It has the role of Aspergillus metabolite . Its functional parent is 22-deacetylyanuthone A . It is also related to or classified as class I yanuthone , triol .


The molecule <smiles>CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1OC)C2=O</smiles> <smiles>CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1OC)C2=O</smiles> is A 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. It is an ansamycin antibiotic that induces apoptosis and displays antitumour effects. It has the role of herbicide . It has the role of antimicrobial agent . It has the role of tyrosine kinase inhibitor . It has the role of Hsp90 inhibitor . It has the role of apoptosis inducer . It is also related to or classified as 1,4-benzoquinones  . It is also related to or classified as lactam  . It is also related to or classified as macrocycle  .


The molecule <smiles>[Pr+3]</smiles> <smiles>[Pr+3]</smiles> is praseodymium(3+). It is also related to or classified as inorganic ion , praseodymium molecular entity .


The molecule <smiles>[Na+].[Na+].[O-]c1c(Br)c2Oc3c(Br)c([O-])c(cc3C3(OC(=O)c4ccccc34)c2cc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>[Na+].[Na+].[O-]c1c(Br)c2Oc3c(Br)c([O-])c(cc3C3(OC(=O)c4ccccc34)c2cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is an organic sodium salt which is the disodium salt of eosin b diphenol. It has the role of fluorescent dye . It has the role of histological dye . It is also related to or classified as organic sodium salt .


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CCC(=O)O)N)C(=O)O</smiles> is a dipeptide composed of L-glutamic acid and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-proline.


The molecule <smiles>OC(CCCCCCC/C=C\CCCCCCC(C)O)=O</smiles> <smiles>OC(CCCCCCC/C=C\CCCCCCC(C)O)=O</smiles> is an (omega-1)-hydroxy fatty acid that is (9Z)-octadec-9-enoic acid (oleic acid) in which a hydrogen at position 17 has been replaced by a hydroxy group. Its functional parent is oleic acid . It is a conjugate acid of (9Z)-17-hydroxyoctadec-9-enoate .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy monounsaturated fatty acid , (omega-1)-hydroxy fatty acid .


The molecule <smiles>OC1=CC=C(\C=C\C(=O)NCCCNCCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O</smiles> <smiles>OC1=CC=C(\C=C\C(=O)NCCCNCCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O</smiles> is A secondary amino compound that is spermidine in which each of the primary amino groups has been mono-acylated by formal condensation with trans-caffeic acid. It has the role of plant metabolite . Its functional parent is trans-caffeic acid . Its functional parent is spermidine . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as enamide  . It is also related to or classified as polyphenol , secondary amino compound .


The molecule <smiles>OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F</smiles> <smiles>OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F</smiles> is an aromatic amino acid consisting of anthranilic acid carrying an N-(trifluoromethyl)phenyl substituent. An analgesic and anti-inflammatory, it is used in rheumatic disorders. 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 EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . Its functional parent is anthranilic acid . Its functional parent is (trifluoromethyl)benzene . Its functional parent is diphenylamine . It is a conjugate acid of flufenamate .  It is also related to or classified as organofluorine compound  . It is also related to or classified as aromatic amino acid .


The molecule <smiles>Oc1ccc2[nH]cc(CC=O)c2c1</smiles> <smiles>Oc1ccc2[nH]cc(CC=O)c2c1</smiles> is an aldehyde that is acetaldehyde substituted by a 5-hydroxyindol-3-yl group. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as indoleacetaldehyde , hydroxyindoles .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#32 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is oscr#32 . Its functional parent is (3R)-3,18-dihydroxyoctadecanoic acid . It is a conjugate acid of bhos#32(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)C)=O)/CC/C=C(\C)/CO</smiles> <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)C)=O)/CC/C=C(\C)/CO</smiles> is A class I yanuthone that is 7-deacetoxyyanuthone A in which one of the hydrogens of the trans-terminal methyl groups of the sesquiterpenoid side-chain has been replaced by a hydroxy group. It has the role of Aspergillus metabolite . Its functional parent is 7-deacetoxyyanuthone A .  It is also related to or classified as primary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as class I yanuthone .


The molecule <smiles>C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl</smiles> is a tetrazine that is 1,2,4,5-tetrazine in which both of the hydrogens have been replaced by o-chlorophenyl groups. It has a role as a mite growth regulator and a tetrazine acaricide. It is an organochlorine acaricide, a member of monochlorobenzenes and a tetrazine. It derives from a hydride of a 1,2,4,5-tetrazine.


The molecule <smiles>O(C1C(O)C(O)C=C(C1=O)CO)C(=O)C2=C(C=CC=C2O)C</smiles> <smiles>O(C1C(O)C(O)C=C(C1=O)CO)C(=O)C2=C(C=CC=C2O)C</smiles> is 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate). 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>[H]OON=O</smiles> <smiles>[H]OON=O</smiles> is peroxynitrous acid. It is a conjugate acid of peroxynitrite . It is also related to or classified as nitrogen oxoacid .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C=O)O)O)N)O)O)N</smiles> is an amino cyclitol glycoside derived from neomycin and consisting of neamine substituted at position 3 by a 3-O-(2-amino-2-deoxy-alpha-D-gluco-hexodialdo-1,5-pyranosyl)-beta-D-ribofuranosyl group. It derives from a neamine. It is a conjugate base of a 6'''-oxoneomycin C(5+).


The molecule <smiles>c1ccc2c(c1)ccc1ccccc21</smiles> <smiles>c1ccc2c(c1)ccc1ccccc21</smiles> is A polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.'. It has the role of mouse metabolite . It has the role of environmental contaminant . It is also related to or classified as phenanthrenes , ortho-fused polycyclic arene , ortho-fused tricyclic hydrocarbon .


The molecule <smiles>O1C([C@@H](OC(=O)C)[C@H](OC(=O)C)C(OC(=O)C)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(OC(=O)C)=C(OC(=O)C)C=C4)COC(=O)C</smiles> <smiles>O1C([C@@H](OC(=O)C)[C@H](OC(=O)C)C(OC(=O)C)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(OC(=O)C)=C(OC(=O)C)C=C4)COC(=O)C</smiles> is Hexaacetylpyracanthoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C(CCCCCCCCCCC(O)=O)C</smiles> <smiles>O=C(CCCCCCCCCCC(O)=O)C</smiles> is 12-keto tridecanoic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>[H][C@]1([C@H](COC1=O)Cc1ccc2OCOc2c1)[C@H](O)c1cc(OC)c(OC)c(OC)c1</smiles> <smiles>[H][C@]1([C@H](COC1=O)Cc1ccc2OCOc2c1)[C@H](O)c1cc(OC)c(OC)c(OC)c1</smiles> is podorhizol. Its functional parent is gamma-butyrolactone .   It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as benzyl alcohols , aromatic ether , benzodioxoles .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(C)(O)C=C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(C)(O)C=C</smiles> is A diterpenoid that is linalool in which one of the terminal methyl hydrogens is substituted by a geranyl group (the 6E,10E-geoisomer). It has the role of metabolite . It has the role of fragrance . It has the role of EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor . It is also related to or classified as diterpenoid  . It is also related to or classified as tertiary alcohol  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC(O)=O</smiles> is A HETE having a (5S)-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is icosa-6,8,11,14-tetraenoic acid . It is a conjugate acid of 5(S)-HETE(1-) . It is also related to or classified as HETE .


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)[C@H](CCS)N)N</smiles> is a tripeptide formed between L-Hcy, L-Lys and L-Ala in a linear sequence, with the peptide bond between Hcy and Lys being from the carboxy group of the Hcy to the epsilon-nitrogen of the lysine.


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#30 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is oscr#30 . Its functional parent is (3R)-3,17-dihydroxymargaric acid . It is a conjugate acid of bhos#30(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H]3C[C@]12C(O)O3)C(=O)CO</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H]3C[C@]12C(O)O3)C(=O)CO</smiles> is aldosterone hemiacetal. Its functional parent is aldosterone . It is also related to or classified as primary alpha-hydroxy ketone  .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 21-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>S1C2=NC(=C1)C(=O)N[C@H](C(=O)N3[C@H](C=4SC=C(C(N[C@H](C(N5[C@H](C(N[C@H]2C(C)C)=O)CCC5)=O)CC6=CC=C(OC(C=C)(C)C)C=C6)=O)N4)CCC3)CCSC</smiles> <smiles>S1C2=NC(=C1)C(=O)N[C@H](C(=O)N3[C@H](C=4SC=C(C(N[C@H](C(N5[C@H](C(N[C@H]2C(C)C)=O)CCC5)=O)CC6=CC=C(OC(C=C)(C)C)C=C6)=O)N4)CCC3)CCSC</smiles> is Aestuaramide A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O(C(C1=CC=CC=C1)C)C(=O)CCC</smiles> <smiles>O(C(C1=CC=CC=C1)C)C(=O)CCC</smiles> is 1-Phenylethyl butyrate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


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(O2)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O</smiles> is a trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding alpha-D-glucopyranosyl and alpha-D-galactopyransoyl derivatives, respectively.


The molecule <smiles>Nc1nc(N)nc(N)n1</smiles> <smiles>Nc1nc(N)nc(N)n1</smiles> is A trimer of cyanamide, with a 1,3,5-triazine skeleton. It has the role of xenobiotic metabolite . Its functional parent is cyanamide . It is also related to or classified as triamino-1,3,5-triazine .


The molecule <smiles>[O-]C(CCCCCCC/C=C\CCCCCCC(C)O)=O</smiles> <smiles>[O-]C(CCCCCCC/C=C\CCCCCCC(C)O)=O</smiles> is an (omega-1)-hydroxy-long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid. The major species at pH 7.3. Its functional parent is oleate .  It is also related to or classified as (omega-1)-hydroxy-long-chain fatty acid anion  . It is also related to or classified as hydroxy monounsaturated fatty acid anion .


The molecule <smiles>[C@@H]1(OS(O)(=O)=O)[C@]2(CC[C@]3([C@]([C@@]2(CC1)[H])(CC[C@@]4([C@@]3(CCC(C4)=O)C)[H])[H])[H])C</smiles> <smiles>[C@@H]1(OS(O)(=O)=O)[C@]2(CC[C@]3([C@]([C@@]2(CC1)[H])(CC[C@@]4([C@@]3(CCC(C4)=O)C)[H])[H])[H])C</smiles> is A 3-oxo-5alpha-steroid that is 5alpha-dihydrotestosterone in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It has the role of human blood serum metabolite . Its functional parent is 17beta-hydroxy-5alpha-androstan-3-one . It is a conjugate acid of 5alpha-dihydrotestosterone sulfate(1-) . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as steroid sulfate .


The molecule <smiles>CC(=O)OCC[N+](C)(C)C.[Br-]</smiles> is the bromide salt of acetylcholine. It is a quaternary ammonium salt and a bromide salt. It contains an acetylcholine.


The molecule <smiles>[H]C(=O)Nc1ccc(O)cc1C(=O)C[C@H](N)C(O)=O</smiles> <smiles>[H]C(=O)Nc1ccc(O)cc1C(=O)C[C@H](N)C(O)=O</smiles> is 5-hydroxy-N-formyl-L-kynurenine. Its functional parent is N-formyl-L-kynurenine . Its functional parent is 5-hydroxy-L-kynurenine . It is also related to or classified as 5-hydroxy-N-formylkynurenine  .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is (3R)-3,16-dihydroxyhexadecanoic acid (oscr#28) in which the hydroxy group at position 16 has been converted to the corresponding ascaroside. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is oscr#28 . Its functional parent is (3R)-3,16-dihydroxyhexadecanoic acid . It is a conjugate acid of bhos#28(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>[NH3+][C@@H](C[n+]1ccc([O-])c([O-])c1)C([O-])=O</smiles> <smiles>[NH3+][C@@H](C[n+]1ccc([O-])c([O-])c1)C([O-])=O</smiles> is an alpha-amino-acid cation arising from deprotonation of the carboxy and hydroxy groups and protonation of the amino group of the cationic 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine; major species at pH 7.3. It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>O1N=C(CC1CC(OC)=O)C2=CC=C(O)C=C2</smiles> <smiles>O1N=C(CC1CC(OC)=O)C2=CC=C(O)C=C2</smiles> is 5-Isoxazoleacetic acid, 4,5-dihydro-3-(4-hydroxyphenyl)-, methyl ester. It is also related to or classified as phenols  .


The molecule <smiles>OC[C@H]1OC(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A disaccharide formed by a (1<->1)-glycosidic bond between two units of D-glucose. It is also related to or classified as hexopyranosyl hexopyranoside .


The molecule <smiles>COC1=C(C=C2C([NH2+]CCC2=C1)CC3=CC(=C(C=C3)O)O)O</smiles> is conjugate acid of 6-O-methylnorlaudanosoline arising from protonation of the isoquinoline nitrogen. It is a conjugate acid of a 6-O-methylnorlaudanosoline.


The molecule <smiles>O1C2=C(C(OC)=CC(OC)=C2)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> <smiles>O1C2=C(C(OC)=CC(OC)=C2)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> is 4',5,7-Trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[Si](CCCS(O)(=O)=O)(C)C</smiles> <smiles>C[Si](CCCS(O)(=O)=O)(C)C</smiles> is an alkanesulfonic acid that is propanesulfonic acid substituted at position 3 by a trimethylsilyl group. It is a conjugate acid of 3-(trimethylsilyl)propane-1-sulfonate . It is also related to or classified as organosilicon compound , alkanesulfonic acid .


The molecule <smiles>ClC=1C(C(=O)N2CCN(S(=O)(=O)C3=CC=CC=C3)CC2)=CC=CC1</smiles> <smiles>ClC=1C(C(=O)N2CCN(S(=O)(=O)C3=CC=CC=C3)CC2)=CC=CC1</smiles> is glucose isomerase from streptomyces rubiginosus. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)[NH3+]</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose. It is a conjugate acid of an UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(2-).


The molecule <smiles>N[C@@H](CC(=O)c1cc(O)ccc1N)C(O)=O</smiles> <smiles>N[C@@H](CC(=O)c1cc(O)ccc1N)C(O)=O</smiles> is 5-hydroxy-L-kynurenine. It is also related to or classified as 5-hydroxykynurenine  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#26 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is oscr#26 . Its functional parent is (3R)-3,15-dihydroxypentadecanoic acid . It is a conjugate acid of bhos#26(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@](CC\C=C(\CC\C=C(\CC/C=C(\CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C)/C)/C)(C=C)C</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@](CC\C=C(\CC\C=C(\CC/C=C(\CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C)/C)/C)(C=C)C</smiles> is A diterpene glycoside that is 20-hydroxygeranyllinalool substituted carrying beta-D-glucosyl and beta-D-glucosyl-(1->2)-beta-D-glucosyl residues at position O-3 and O-20 respectively. It has the role of plant metabolite . Its functional parent is geranyllinalool . It is also related to or classified as sophoroside  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as diterpene glycoside .


The molecule <smiles>[H][N+]1(CCCS([O-])(=O)=O)CCOCC1</smiles> <smiles>[H][N+]1(CCCS([O-])(=O)=O)CCOCC1</smiles> is A member of the class of MOPS that is morpholine substituted by a 3-sulfonatopropyl group at the nitrogen atom. It is a conjugate acid of 3-(N-morpholino)propanesulfonate . It is also related to or classified as MOPS .


The molecule <smiles>[H][C@]1(C)C[C@@H](C)C[C@@]2([H])C=C[C@]([H])([C@@H](\C(O)=C3\C(=O)N[C@H](C[C@](C)(O)C(O)=O)C3=O)[C@]12[H])C(\C)=C\C</smiles> <smiles>[H][C@]1(C)C[C@@H](C)C[C@@]2([H])C=C[C@]([H])([C@@H](\C(O)=C3\C(=O)N[C@H](C[C@](C)(O)C(O)=O)C3=O)[C@]12[H])C(\C)=C\C</smiles> is A member of the class of pyrrolidin-2-ones isolated from the fungal fermentation broth of Chaetomium globosum and shown to exhibit inhibitory activity against chemokine receptor CCR-5. It has the role of antifungal agent . It has the role of chemokine receptor 5 antagonist . It has the role of Chaetomium metabolite . It is a conjugate acid of sch 210971(2-) .   It is also related to or classified as enol  . It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as octahydronaphthalenes , monocarboxylic acid , carbobicyclic compound .


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 an organophosphate oxoanion that is the dianion of alpha-D-glucose 1-phosphate, obtained by deprotonation of the phosphate OH groups. It has the role of human metabolite . It has the role of fundamental metabolite . It is also related to or classified as monosaccharide 1-phosphate(2-)  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)OC)O)OC</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at position 1, a methyl group at position 8 and methoxy groups at positions 3 and 6. It has been isolated from the bark of Cupania cinerea. It has a role as a plant metabolite. It is a member of xanthones, a member of phenols and an aromatic ether.


The molecule <smiles>CCCC(=O)c1c(O)c(C[C@]2(C)C(=O)C(C(=O)[C@H](C)CC)=C(O)C(C)=C2O)c(O)c(C)c1OC</smiles> <smiles>CCCC(=O)c1c(O)c(C[C@]2(C)C(=O)C(C(=O)[C@H](C)CC)=C(O)C(C)=C2O)c(O)c(C)c1OC</smiles> is Agrimophol. Its functional parent is phloroglucinol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>[H][As]([H])[H]</smiles> <smiles>[H][As]([H])[H]</smiles> is arsane. It is a conjugate acid of arsanide . It is also related to or classified as arsine  . It is also related to or classified as arsanes  . It is also related to or classified as mononuclear parent hydride .


The molecule <smiles>O(C12C(C(OC1)C3=CC(OC)=C(O)C=C3)COC2C4=CC(OC)=C(O)C=C4)C5OC(C(O)C(O)C5O)CO</smiles> <smiles>O(C12C(C(OC1)C3=CC(OC)=C(O)C=C3)COC2C4=CC(OC)=C(O)C=C4)C5OC(C(O)C(O)C5O)CO</smiles> is 8-Hydroxypinoresinol 8-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>C[Si](C(C(C(S(O)(=O)=O)([2H])[2H])([2H])[2H])([2H])[2H])(C)C</smiles> <smiles>C[Si](C(C(C(S(O)(=O)=O)([2H])[2H])([2H])[2H])([2H])[2H])(C)C</smiles> is A deuterated compound that is is an isotopologue of 3-(trimethylsilyl)propane-1-sulfonic acid (DSS) in which the six hydrogen atoms attached to the carbon chain linking the silicon and the sulfur atoms have been replaced by deuterium. It is often used in NMR spectroscopy (often as the corresponding sodium salt) as a calibration standard - it is much more water soluble that tetramethylsilane, so is often used for studies on proteins in water.  It is also related to or classified as 3-(trimethylsilyl)propane-1-sulfonic acid  . It is also related to or classified as deuterated compound .


The molecule <smiles>CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC(C)C</smiles> <smiles>CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC(C)C</smiles> is the isopropyl ester of unoprostone. It has the role of antihypertensive agent . It has the role of antiglaucoma drug . It has the role of prodrug . Its functional parent is unoprostone . It is also related to or classified as ketone  . It is also related to or classified as isopropyl ester  . It is also related to or classified as prostaglandins Falpha  .


The molecule <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is episterol. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as Delta(7)-sterol  .   It is also related to or classified as 9xi-episterol  . It is also related to or classified as phytosterols , ergostanoid .


The molecule <smiles>C=1(C(=NSN1)OC[C@H](C[NH2+]C(C)(C)C)O)N2CCOCC2</smiles> <smiles>C=1(C(=NSN1)OC[C@H](C[NH2+]C(C)(C)C)O)N2CCOCC2</smiles> is (S)-timolol(1+). It is a conjugate acid of (S)-timolol (anhydrous) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(O)=O</smiles> <smiles>N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(O)=O</smiles> is A bromoamino acid that is L-tyrosine carrying bromo- substituents at positions C-3 and C-5 of the benzyl group. It has the role of antithyroid drug . It has the role of human xenobiotic metabolite . It is also related to or classified as bromoamino acid , dihalogenated L-tyrosine , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C1=C(C=CC=C1)CNC(CN2C(=NC=C2)[N+]([O-])=O)=O</smiles> <smiles>C1=C(C=CC=C1)CNC(CN2C(=NC=C2)[N+]([O-])=O)=O</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-nitroimidazol-1-yl)acetic acid with the aromatic amino group of benzylamine. Used for treatment of Chagas disease. It has the role of antiprotozoal drug .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as imidazoles , C-nitro compound .


The molecule <smiles>S1C2=NC(=C1)C(=O)N[C@H](C(=O)N3[C@H](C=4SC=C(C(N[C@H](C(N5[C@H](C(N[C@H]2C(C)C)=O)CCC5)=O)CC6=CC=C(O)C=C6)=O)N4)CCC3)CCSC</smiles> <smiles>S1C2=NC(=C1)C(=O)N[C@H](C(=O)N3[C@H](C=4SC=C(C(N[C@H](C(N5[C@H](C(N[C@H]2C(C)C)=O)CCC5)=O)CC6=CC=C(O)C=C6)=O)N4)CCC3)CCSC</smiles> is Aestuaramide B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[O-]S(=O)(=O)Oc1ccc2ccc3ccccc3c2c1OS([O-])(=O)=O</smiles> <smiles>[O-]S(=O)(=O)Oc1ccc2ccc3ccccc3c2c1OS([O-])(=O)=O</smiles> is 3,4-phenanthrenediyl bissulfate. Its functional parent is phenanthrene-3,4-diol . It is also related to or classified as phenanthrenediyl bissulfate .


The molecule <smiles>[N+]1(CCOCC1)(C)[O-]</smiles> <smiles>[N+]1(CCOCC1)(C)[O-]</smiles> is A morpholine N-oxide resulting from the oxidation of the amino group of N-methylmorpholine. It is also related to or classified as morpholine N-oxide .


The molecule <smiles>C1[C@@H](NC(=N1)C(=O)C2=CNC3=CC=CC=C32)C4=CNC5=C4C=CC(=C5)Br</smiles> is a member of the class of imidazolines that is 4,5-dihydro-1H-imidazole which is substituted by a 1H-indole-3-carbonyl group at position 2 and a 6-bromo-1H-indol-3-yl group at position 4S. It is a bisindole alkaloid isolated from the marine sponge, Spongosorites sp. It has a role as an antineoplastic agent and a marine metabolite. It is a bromoindole, a bisindole alkaloid, a member of imidazolines and an aromatic ketone.


The molecule <smiles>[Cl-].CC(C[N+](C)(C)C)OC(N)=O</smiles> <smiles>[Cl-].CC(C[N+](C)(C)C)OC(N)=O</smiles> is the chloride salt of bethanechol. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention. It has the role of muscarinic agonist . It is also related to or classified as carbamate ester , chloride salt , quaternary ammonium salt .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Clematin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)CC(N)C(O)=O</smiles> <smiles>CC(C)CC(N)C(O)=O</smiles> is A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group. It has the role of Daphnia magna metabolite . It is a conjugate acid of leucinate .  It is also related to or classified as alpha-amino acid  . It is also related to or classified as branched-chain amino acid .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)[H])C)[H])C</smiles> is A steroid glucosiduronic acid that is 5alpha-androstane-3beta,17beta-diol having a single beta-D-glucuronic acid residue attached at position 17. Its functional parent is 5alpha-androstane-3beta,17beta-diol . It is a conjugate acid of 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide)(1-) .   It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .


The molecule <smiles>C1=CC=C2C(=C1)C(C(=C(C2=O)N3C=NC4=CC=CC=C43)NS(C5=CC=C(C=C5)[N+]([O-])=O)(=O)=O)=O</smiles> <smiles>C1=CC=C2C(=C1)C(C(=C(C2=O)N3C=NC4=CC=CC=C43)NS(C5=CC=C(C=C5)[N+]([O-])=O)(=O)=O)=O</smiles> is AUTEN-67. It has the role of autophagy inducer . It has the role of geroprotector . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC</smiles> is A straight-chain alkane containing 24 carbon atoms. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>CCCCC(C)CCCCCC(C)CCCCCCCCCC(C)CC(O)=O</smiles> <smiles>CCCCC(C)CCCCCC(C)CCCCCCCCCC(C)CC(O)=O</smiles> is A methyl-branched fatty acid that is tricosanoic acid substituted by a methyl group at positions 3, 13 and 19. It has the role of Aspergillus metabolite . It has the role of human metabolite . Its functional parent is tricosanoic acid . It is also related to or classified as fatty acid 26:0  . It is also related to or classified as very long-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#24 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is oscr#24 . Its functional parent is (3R)-3,14-dihydroxymyristic acid . It is a conjugate acid of bhos#24(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>CCCC[C@H]([C@H]([C@H](C[C@H](CCCCCCCC[C@@H]([C@H](C)N)O)C)OC(C[C@@H](CC(=O)O)C(=O)O)=O)OC(=O)C[C@@H](CC(O)=O)C(=O)O)C</smiles> <smiles>CCCC[C@H]([C@H]([C@H](C[C@H](CCCCCCCC[C@@H]([C@H](C)N)O)C)OC(C[C@@H](CC(=O)O)C(=O)O)=O)OC(=O)C[C@@H](CC(O)=O)C(=O)O)C</smiles> is A fumonisin that is fumonisin B2 that is lacking hydroxy group located gamma- to the amino substituent. It has the role of Aspergillus metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as fumonisin  .  It is also related to or classified as diester  . It is also related to or classified as primary amino compound .


The molecule <smiles>CCN1C[C@]2(C)CC[C@H](OC)[C@]34C1[C@H]([C@@H](O)[C@H]23)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2</smiles> <smiles>CCN1C[C@]2(C)CC[C@H](OC)[C@]34C1[C@H]([C@@H](O)[C@H]23)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2</smiles> is Heteratisine. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>[Xe]</smiles> <smiles>[Xe]</smiles> is xenon atom. It is also related to or classified as noble gas atom , p-block element atom .


The molecule <smiles>C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)[C@H]1C(=O)O</smiles> is a 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid that has S configuration. While (S)-ketorolac is a COX1 and COX2 inhibitor, both enantiomers exhibit analgesic effects. Racemic ketorolac, known simply as ketorolac, is used (mainly as the tromethamine salt) as a potent analgesic for the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has a role as an analgesic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor and a non-steroidal anti-inflammatory drug. It is an enantiomer of a (R)-ketorolac.


The molecule <smiles>[H]O[Mn]([O-])(=O)=O</smiles> <smiles>[H]O[Mn]([O-])(=O)=O</smiles> is A manganese oxoanion that consists of manganic acid where one of the two OH groups has been deprotonated. It is a conjugate acid of manganate . It is also related to or classified as manganese oxoanion , monovalent inorganic anion .


The molecule <smiles>O1C(C2=CC(OC)=C(OC)C(OC)=C2)=CC(=O)C=3C1=CC=CC3</smiles> <smiles>O1C(C2=CC(OC)=C(OC)C(OC)=C2)=CC(=O)C=3C1=CC=CC3</smiles> is 3',4',5'-Trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCC(=S)SCC(=O)c1ccc(OC)cc1</smiles> <smiles>CCCC(=S)SCC(=O)c1ccc(OC)cc1</smiles> is the thioester formed between dithiobutyric acid and 1-(4-methoxyphenyl)-2-sulfanylethanone. It is also related to or classified as dithioester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/20:0). It has a role as a mouse metabolite. It derives from an icosanoic acid.


The molecule <smiles>[NH3+][C@@H](C[n+]1ccc(O)c([O-])c1)C([O-])=O</smiles> <smiles>[NH3+][C@@H](C[n+]1ccc(O)c([O-])c1)C([O-])=O</smiles> is an aromatic amino-acid zwitterion arising from deprotonation of the carboxy and 3-hydroxy groups asell as protonation of the amino group of the cationic 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of 3-(3,4-dioxidopyridinium-1-yl)-L-alanine(1-) . It is also related to or classified as aromatic amino-acid zwitterion  .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#22 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is oscr#22 . Its functional parent is (3R)-3,13-dihydroxytridecanoic acid . It is a conjugate acid of bhos#22(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C(CCC(C(=C)C(O)=O)C(O)=O)CCCCC(OC)=O</smiles> <smiles>C(CCC(C(=C)C(O)=O)C(O)=O)CCCCC(OC)=O</smiles> is A tensyuic acid that is itaconic acid which has been substituted at position 3 by a 7-(methoxycarbonyl)heptanyl group. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has the role of Aspergillus metabolite .  It is also related to or classified as methyl ester  . It is also related to or classified as tensyuic acid , dicarboxylic acid .


The molecule <smiles>[H]C(C)=CCC(=O)C(O)=O</smiles> <smiles>[H]C(C)=CCC(=O)C(O)=O</smiles> is 2-oxohex-4-enoic acid. Its functional parent is hex-4-enoic acid . It is a conjugate acid of 2-oxohex-4-enoate . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>C1=C(C2=NON=C2C(=C1)Cl)[N+](=O)[O-]</smiles> is a benzoxadiazole that is 2,1,3-benzoxadiazole which is substituted at position 4 by chlorine and at position 7 by a nitro group. It has a role as a fluorescent probe, a fluorochrome, an EC 3.6.1.3 (adenosinetriphosphatase) inhibitor and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a benzoxadiazole, a C-nitro compound and an organochlorine compound.


The molecule <smiles>OC(CCC(O)CCCCCC)CCCCCCCC(O)=O</smiles> <smiles>OC(CCC(O)CCCCCC)CCCCCCCC(O)=O</smiles> is 9,12-dihydroxy stearic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>O(P(OP(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)(O)=O)(O)=O)C/C=C(/C)\CC/C=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(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> <smiles>O(P(OP(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)(O)=O)(O)=O)C/C=C(/C)\CC/C=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(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is A polyprenyl phospho oligosaccharide that consists of a alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>O(C(=O)CCCC(C)C)C</smiles> <smiles>O(C(=O)CCCC(C)C)C</smiles> is Methyl 5-methylhexanoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>Nc1ccc(O)c(c1)C(O)=O</smiles> <smiles>Nc1ccc(O)c(c1)C(O)=O</smiles> is A monohydroxybenzoic acid that is salicylic acid substituted by an amino group at the 5-position. It has the role of non-steroidal anti-inflammatory drug . Its functional parent is salicylic acid . It is a conjugate acid of mesalaminate(1-) .     It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid , monohydroxybenzoic acid , amino acid , aromatic amine .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#20 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is oscr#20 . Its functional parent is (3R)-3,12-dihydroxylauric acid . It is a conjugate acid of bhos#20(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C(CCC(C(=C)C(O)=O)C(OC)=O)CCC(OC)=O</smiles> <smiles>C(CCC(C(=C)C(O)=O)C(OC)=O)CCC(OC)=O</smiles> is A tensyuic acid that is tensyuic acid B in which the non-conjugated carboxy group has been converted to the corresponding methyl ester. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has the role of Aspergillus metabolite . Its functional parent is tensyuic acid B .  It is also related to or classified as methyl ester  . It is also related to or classified as tensyuic acid .


The molecule <smiles>O[C@@H]1[C@H](Oc2c([C@H]3[C@@H](Oc4cc(O)cc(O)c4C3=O)c3ccc(O)c(O)c3)c(O)cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1[C@H](Oc2c([C@H]3[C@@H](Oc4cc(O)cc(O)c4C3=O)c3ccc(O)c(O)c3)c(O)cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> is A biflavonoid isolated from Garcinia buchananii and has been shown to exhibit antioxidant activity. It has the role of antioxidant . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as dihydroflavonols  . It is also related to or classified as biflavonoid .


The molecule <smiles>OC1C(O)c2cc3ccc4cccc5ccc(c2C2OC12)c3c45</smiles> <smiles>OC1C(O)c2cc3ccc4cccc5ccc(c2C2OC12)c3c45</smiles> is benzo[a]pyrene diol epoxide I. It has the role of intercalator . It is also related to or classified as epoxide  .


The molecule <smiles>O(C1C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)CC(O)(CC1OC(=O)/C=C/C3=CC(O)=C(O)C=C3)C(O)=O)C(=O)CCC(O)=O</smiles> <smiles>O(C1C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)CC(O)(CC1OC(=O)/C=C/C3=CC(O)=C(O)C=C3)C(O)=O)C(=O)CCC(O)=O</smiles> is 4-[(3-Carboxypropanoyl)oxy]-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylic acid. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>OC1C(O)C=2C=3C(C1O)=CC=CC3C=CC2C4=CC=C(O)C=C4</smiles> <smiles>OC1C(O)C=2C=3C(C1O)=CC=CC3C=CC2C4=CC=C(O)C=C4</smiles> is (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>C1=CC=C2C(=C1)C(=C(N2)O)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)[O-])C(=O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of violaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a violaceinic acid.


The molecule <smiles>C(\C=C/CCCCCCCC(=O)O)=C/C(C/C=C\CC)OO</smiles> <smiles>C(\C=C/CCCCCCCC(=O)O)=C/C(C/C=C\CC)OO</smiles> is A hydroperoxyoctadecatrienoic acid that is (9Z,11E,15Z)-octadecatrienoic acid which is substituted at position 13 by a hydroperoxy group. It is a conjugate acid of (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoate . It is also related to or classified as hydroperoxyoctadecatrienoic acid .


The molecule <smiles>O[C@H]1[C@H](O)[C@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O</smiles> <smiles>O[C@H]1[C@H](O)[C@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O</smiles> is A D-fructofuranose 1,6-bisphosphate(4-) that is the  conjugate base of alpha-D-fructofuranose 1,6-bisphosphate. It is also related to or classified as D-fructofuranose 1,6-bisphosphate(4-)  .


The molecule <smiles>[O-]C(=O)[C@H](CCCNC(=[NH2+])N)NC(=[NH2+])N</smiles> <smiles>[O-]C(=O)[C@H](CCCNC(=[NH2+])N)NC(=[NH2+])N</smiles> is major species at pH 7.3.  It is also related to or classified as guanidinium ion  . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>CN(Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12</smiles> <smiles>CN(Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12</smiles> is trimethylamine in which hydrogen atoms attached to different methyl groups are substituted by 1-naphthyl and 4-tert-butylphenyl groups. It is an inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, and is used as its hydrochloride salt for treatment of dermatological fungal infections. It has the role of EC 1.14.13.132 (squalene monooxygenase) inhibitor . It has the role of antifungal drug .  It is also related to or classified as tertiary amine  . It is also related to or classified as naphthalenes .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A cholestanoid that is cholest-4-ene substituted by an oxo group at position 3. It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as cholestanoid .


The molecule <smiles>[Mn+3]</smiles> <smiles>[Mn+3]</smiles> is manganese(3+).  It is also related to or classified as monoatomic trication  . It is also related to or classified as manganese cation .


The molecule <smiles>C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O)(CO)O</smiles> is a scyllo-inositol phosphate compound having the phosphate group at the 6-position, guanidino groups replacing hydroxy functions at the 1-position and an alpha-L-lyxofuranosyl residue at the 4-position. It derives from a streptidine. It is a tautomer of an O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate zwitterion.


The molecule <smiles>[O-]C(=O)[C@H](C(C)C)NC(=[NH2+])N</smiles> <smiles>[O-]C(=O)[C@H](C(C)C)NC(=[NH2+])N</smiles> is major species at pH 7.3. It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>O=C1C2=C(NC=3C1=CC=CC3)C=C4C(NC=5C(C4=O)=CC=CC5)=C2</smiles> <smiles>O=C1C2=C(NC=3C1=CC=CC3)C=C4C(NC=5C(C4=O)=CC=CC5)=C2</smiles> is Quinacridone. It is also related to or classified as organonitrogen heterocyclic compound , organic heterotetracyclic compound .


The molecule <smiles>C(\C=C/CCCCCCCC(=O)[O-])=C/C(C/C=C\CC)OO</smiles> <smiles>C(\C=C/CCCCCCCC(=O)[O-])=C/C(C/C=C\CC)OO</smiles> is A hydroperoxyoctadecatrienoate that is the conjugate base of (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as hydroperoxyoctadecatrienoate .


The molecule <smiles>C([C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O</smiles> <smiles>C([C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O</smiles> is A glycotetraosylceramide Having N-acetyl-beta-D-galactosaminyl-(1->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)]-beta-D-glucosyl as the glycotetraosyl component and which is acylated on the amino group by a tetracosanoyl group. A leukaemia-associated antigen with an unusual branching structure. It has the role of antigen . Its functional parent is tetracosanoic acid . It is also related to or classified as glycotetraosylceramide .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O</smiles> is a trisaccharide derivative and a xylosylgalactoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) betaine.