mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC(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 6-hydroxyhexanoic 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 6-hydroxyhexanoic acid. It is a conjugate acid of oscr#12(1-). It is also related to or classified as monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C(C=1NC=C(C(C1)=O)C(N)=O)C=2C=CC=CC2</smiles> is A member of the class of 4-pyridones that is 4-pyridone in which the hydrogens at positions 3 and 6 have been replaced by aminocarbonyl and benzyl groups, respectively. It has been isolated from the Cynodon dactylon-associated endophytic fungus Cladosporium herbarum IFB-E002 and from a sponge-derived Aspergillus niger. It has the role of Aspergillus metabolite.  It is also related to or classified as alkaloid . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as 4-pyridones.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O</smiles> is a quercetin trissulfate having the three sulfo groups placed at the 3-, 3'- and 7-positions. It is a dihydroxyflavone and a quercetin trissulfate. It is a conjugate acid of a quercetin 3,3',7-trissulfate(3-).
The molecule <smiles>[H]SSSSS[H]</smiles> is pentasulfane. It is a conjugate acid of pentasulfanide. It is also related to or classified as sulfur hydride.
The molecule <smiles>C(NC(=O)N)O</smiles> is a member of the class of ureas that is urea in which one of the amino hydrogens is replaced by a hydroxymethyl group.
The molecule <smiles>[H]O[Mn](=O)(=O)=O</smiles> is permanganic acid. It is a conjugate acid of permanganate. It is also related to or classified as manganese oxoacid.
The molecule <smiles>Cn1c2nc(Nc3cccc(CN)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O</smiles> is an analogue of PD173955 where the methylmercapto group is replaced by aminomethyl. Its functional parent is PD173955. It is also related to or classified as dichlorobenzene . It is also related to or classified as pyridopyrimidine .
The molecule <smiles>C\C1=C/CC2(C)CCC(C)(C)C=C2CC\C(C)=C\CC1</smiles> is A bicyclic diterpene consisting of 2,3,5,6,9,10,13,13a-octahydro-1H-benzo[11]annulene carrying five methyl substituents at positions 3, 3, 7, 11 and 13a. It has the role of plant metabolite. It is also related to or classified as diterpene . It is also related to or classified as polycyclic olefin, carbobicyclic compound.
The molecule <smiles>CCCC(=O)CCCCCO</smiles> is an aliphatic alcohol that is nonan-1-ol carrying an oxo group at position 6. It has the role of pheromone. It is also related to or classified as medium-chain primary fatty alcohol . It is also related to or classified as dialkyl ketone . It is also related to or classified as aliphatic alcohol .
The molecule <smiles>[C@@]12([C@@H](CC[C@@]([C@@]1([C@H](CC2)CC(O)(C)C)[H])(O)C)O)C</smiles> is A sesqiterpenoid that is octahydro-1H-indene which is substituted by a 2-hydroxy-2-methylpropyl group at position 1, methyl groups at positions 3a and 7, and hydroxy groups at positions 4 and 7 (the 1R,3aR,4R,7S,7aR stereoisomer). It has been isolated from various Homalomena species. It has the role of plant metabolite. Its functional parent is oppsit-4(15)-ene-1beta,11-diol.  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 sesquiterpenoid, triol, carbobicyclic compound.
The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is A member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 ( the 1R,2R,3R,4R,5S,6R-isomer). It is also related to or classified as methyl myo-inositols.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC(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 9-hydroxynonanoic 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 9-hydroxynonanoic acid. It is a conjugate acid of oscr#10(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> is an oxooctadecadienoic acid that consists of (10E,12Z)-octadecadienoic acid with the oxo substituent located at position 9. It has the role of metabolite. Its functional parent is 9-HODE. It is a conjugate acid of 9-oxo-ODE(1-). It is also related to or classified as enone . It is also related to or classified as oxooctadecadienoic acid.
The molecule <smiles>C\C(=C/C(O)=O)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 omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of mesaconic acid. It has the role of human metabolite. Its functional parent is mesaconic acid. It is a conjugate acid of mesaconyl-CoA(5-). It is also related to or classified as omega-carboxyacyl-CoA .
The molecule <smiles>CN1C(CCCNC(N)=N)=CN2C=CC=C2C1=O</smiles> is A pyrrolopyrazine that is pyrrolo[1,2-a]pyrazin-1(2H)-one substituted by methyl and 3-carbamimidamidopropyl groups at positions 2 and 3, respectively. It is isolated from perennial ryegrass infected with the endophytic fungus Acremonium lolia and exhibits antifeedant activity. It has the role of antifeedant. It has the role of fungal metabolite. It is also related to or classified as alkaloid . It is also related to or classified as guanidines, pyrrolopyrazine.
The molecule <smiles>CCOc1cccc(c1)C([O-])=O</smiles> is 3-ethoxybenzoate. Its functional parent is benzoate. It is also related to or classified as ethoxybenzoate .
The molecule <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=C(OC)C(=C3)O[C@@H]4OC(C(OC)[C@H]([C@@H]4O)O)CO</smiles> is 7,4′-dihydroxy-6-methoxyisoflavone-7-O-(4′′-O-methyl)-beta-D-glucopyranoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C</smiles> is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2 and 3 by methyl and o-tolyl groups respectively. A depressant that increases the activity of the GABA receptors in the brain and nervous system, it is used as a sedative and hypnotic medication. It became popular as a recreational drug and club drug in the late 1960s and 1970s. It has a role as a GABA agonist and a sedative.
The molecule <smiles>CC(C)C1CCC(C)CC1=O</smiles> is A p-menthane monoterpenoid that is p-menthane substituted by an oxo group at position 3. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as p-menthane monoterpenoid.
The molecule <smiles>O1C(CC(C2=C1C(C(C)(C)C=C)=C3OC(=O)C=CC3=C2O)C=4C=5NC6=C(C(=O)C5C(O)=CC4OC)C=CC(OC)=C6OC)(C)C</smiles> is 1-Hydroxy-4-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-4-yl]-3,5,6-trimethoxy-9,10-dihydroacridin-9-one. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>O(C(=O)CCCCCC=CCCCCCCCC)C</smiles> is 7-Hexadecenoic acid, methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>O=C1NCC(=O)NC1C</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine substituted by oxo groups at positions 2 and 5, and by a methyl group at position 3. It has the role of Penicillium metabolite. It is also related to or classified as 2,5-diketopiperazines .
The molecule <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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> is tetrafluoroaurate(1-). It is also related to or classified as gold coordination entity, perfluorometallate anion.
The molecule <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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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.