mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C(O)=O</smiles> is an amino hexasaccharide comprising an iduronic acid residue, an acetylated galactosamine residue, sulfated on O-4, a glucuronic acid residue, and two galactose residues, linked to a xylose residue at the reducing end. It is an intermediate in the dermatan sulfate degradation pathway. It is also related to or classified as amino hexasaccharide.
The molecule <smiles>CN1[C@@H]2CCC[C@H]1CC(=O)C2</smiles> is an azabicycloalkane alkaloid that is 9-azabicyclo[3.3.1]nonane substituted by a methyl group at position 9 and an oxo group at position 3. It is found in pomegranate trees. It has a role as a plant metabolite. It is an alkaloid, a cyclic ketone, a tertiary amino compound and an azabicycloalkane.
The molecule <smiles>CCCCCC(=O)CC(=O)CC(=O)CC(=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 oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,5,7-trioxododecanoic acid. It is a conjugate acid of 3,5,7-trioxododecanoyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as medium-chain fatty acyl-CoA.
The molecule <smiles>C\\1=CC(=O)O/C1=C\\C(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxo-3-(5-oxofuran-2-ylidene)propanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2-oxo-3-(5-oxofuran-2-ylidene)propanoic acid.
The molecule <smiles>O[As]([O-])[O-]</smiles> is an arsenite ion resulting from the removal of a proton from two of the hydroxy groups of arsenous acid. It is a conjugate acid of arsenite(3-). It is also related to or classified as arsenite ion, divalent inorganic anion.
The molecule <smiles>CC1=CC=CC=C1NC2=C(C(=CC(=N2)C)COC)C#N</smiles> is 4-(methoxymethyl)-6-methyl-2-(2-methylanilino)-3-pyridinecarbonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>O[C@@H](Cc1ccc(F)cc1)[C@H](c1ccc(cc1)C#N)n1cncn1</smiles> is A triazole that is benzonitrile substituted by a (1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. Its functional parent is benzonitrile. It is also related to or classified as secondary alcohol .  It is also related to or classified as organofluorine compound . It is also related to or classified as triazoles.
The molecule <smiles>C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3</smiles> is a member of triazoles and a nitrile. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor.
The molecule <smiles>C1=CC(=CN=C1)C(=O)O</smiles> is a pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 3 is replaced by a carboxy group. It has a role as an antidote, an antilipemic drug, a vasodilator agent, a metabolite, a B vitamin, an EC 3.5.1.19 (nicotinamidase) inhibitor, an Escherichia coli metabolite and a mouse metabolite. It is a pyridinemonocarboxylic acid and a pyridine alkaloid. It is a conjugate acid of a nicotinate.
The molecule <smiles>OS(=O)S(O)=O</smiles> is dithionous acid. It is a conjugate acid of dithionite(1-). It is also related to or classified as sulfur oxoacid.
The molecule <smiles>C1=CC=C2C(=C1)C=C(C(=N2)Cl)C=NNC3=CC=C(C=C3)C(=O)O</smiles> is 4-[2-[(2-chloro-3-quinolinyl)methylidene]hydrazinyl]benzoic acid.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolines.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]2O)CO)O)O[C@@H]([C@@H]1O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residu joined in sequence by (1->3) glycosidic bonds. Its functional parent is beta-D-Galp-(1->3)-beta-D-GlcpNAc. Its functional parent is alpha-D-GalpNAc-(1->3)-beta-D-Galp. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CC(C)C[C@H](NC(=O)CCN)C(=O)N[C@@H](C)C(=O)NCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O</smiles> is an oligopeptide composed of the tripeptide unit beta-alanyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-{3-[(L-tryptophylamino)methyl]benzoyl}-L-leucyl-L-threonyl-L-valine. It has the role of peptidomimetic. It is also related to or classified as oligopeptide .
The molecule <smiles>CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC</smiles> is a member of the class of phenylureas that is N-methyl urea substituted by a methoxy group at position 1 and a 3,4-dichlorophenyl group at position 3. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a dichlorobenzene and a member of phenylureas. It derives from a N-methyl urea.
The molecule <smiles>O.O.O.O.O.O.O.[Fe+2].S([O-])([O-])(=O)=O.[NH4+].S([O-])([O-])(=O)=O.[NH4+]</smiles> is A hydrate that is the heptahydrate form of ferrous ammonium sulfate. It is also related to or classified as hydrate.
The molecule <smiles>CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2</smiles> is the parent of the class of 2-acetamidofluorenes, being an ortho-fused polycyclic arene that consists of 9H-fluorene bearing an acetamido substituent at position 2. It is a carcinogenic and mutagenic derivative of fluorene. It has a role as an antimitotic, a carcinogenic agent, a mutagen and an epitope. It derives from a hydride of a fluorene.
The molecule <smiles>[NH4+].[NH4+].[Fe++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles> is A compound of ammonium, iron and sulfate in which the ratio of ammonium to iron(2+) to sulfate ions is 2:1:2. It has the role of ferroptosis inducer. It is also related to or classified as iron molecular entity, ammonium salt, metal sulfate.
The molecule <smiles>C[C@H]1CC[C@@H]([C@@H]1C=O)[C@@H](C)C=O</smiles> is an iridodial that is (1R,2R)-2-[(2R)-1-oxopropan-2-yl]cyclopentanecarbaldehyde substituted by a methyl group at position 2 (2S-stereoisomer). It has a role as a plant metabolite.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C)C(=O)NCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O</smiles> is an oligopeptide composed of the tripeptide unit L-alpha-glutamyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-{3-[(L-tryptophylamino)methyl]benzoyl}-L-leucyl-L-threonyl-L-valine. It has the role of peptidomimetic. It is also related to or classified as oligopeptide .
The molecule <smiles>CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)Cl)N)Cl)O</smiles> is the ammonium ion that is the conjugate acid of clenbuterol, formed by protonation of the secondary amine nitrogen atom. It is a conjugate acid of a clenbuterol.
The molecule <smiles>C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O[C@H](C)[C@@H](C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)O[C@H](C)[C@@H](C6=CC(=C(C=C6)OC)OC)O)OC)C</smiles> is a lignan isolated from Saururus cernuus and Saururus chinensis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxybenzene, a member of benzodioxoles, a lignan, a member of oxolanes and a secondary alcohol.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)[NH+](C)C</smiles> is A sphingoid base(1+) that is the conjugate acid of N,N-dimethylsphingosine, obtained by protonation of the primary amino group; major species at pH 7.3. Its functional parent is sphingosine(1+). It is a conjugate acid of N,N-dimethylsphingosine. It is also related to or classified as sphingoid base(1+) .
The molecule <smiles>CCOC(=O)C1=C(C2=CC=CC=C2O1)NC(=O)CN3CCN(CC3)C</smiles> is 3-[[2-(4-methyl-1-piperazinyl)-1-oxoethyl]amino]-2-benzofurancarboxylic acid ethyl ester. It is also related to or classified as amino acid amide.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C)C(=O)NCCN(CC(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)C(=O)Cc1c[nH]c2ccccc12</smiles> is an oligopeptide composed of the tripeptide unit L-alpha-glutamyl-L-leucyl-L-alanyl which is attached via an amide bond to the amino terminus of the pseudopeptide fragment 3-({[N-(2-aminoethyl)-N-(indol-3-ylacetyl)glycyl]amino}methyl)benzoyl, which is in turn attached via an amide bond to the amino terminus of the tripeptide unit L-leucyl-L-threonyl-L-valine. It has the role of peptidomimetic. It is also related to or classified as oligopeptide .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid.
The molecule <smiles>Cc1cc(N)ccc1N</smiles> is A diamine in which the two amino groups are substituted into toluene at the 2- and 5-positions. It has the role of allergen. It is also related to or classified as diamine .
The molecule <smiles>C(CCC(=O)[O-])CCO</smiles> is a hydroxy fatty acid anion and the conjugate base of 6-hydroxyhexanoic acid, formed by deprotonation of the carboxylic acid group. It is a medium-chain fatty acid anion and an omega-hydroxy fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 6-hydroxyhexanoic acid.
The molecule <smiles>C12C(C3(C1NC(NC3=O)=O)C)C(=NC(N2)=O)N</smiles> is A member of the class of cyclobutadipyrimidines that is 1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,4,7(3H)-trione carrying additional methyl and amino substituents at positions 4a and 5 respectively. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as cyclobutadipyrimidine.
The molecule <smiles>[B]</smiles> is a nonmetal atom, a boron group element atom and a metalloid atom. It has a role as a micronutrient.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C(O)=O</smiles> is an amino pentasaccharide comprising an N-acetylated galactosamine residue, sulfated on O-4, a glucuronic acid residue and two galactose residues, linked to a xylose residue at the reducing end. It is an intermediate in the chondroitin sulfate degradation pathway. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>CC(=CCC1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C</smiles> is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at position 2 on the indole ring by a prenyl group. It is a dipeptide, a member of indoles, a pyrrolopyrazine and an indole alkaloid. It derives from a brevianamide F.
The molecule <smiles>CC1=CC(=NN=C1NCCN2CCOCC2)C3=CC=CC=C3</smiles> is a member of pyridazines, a secondary amine and a member of morpholines. It has a role as an antidepressant, a serotonin uptake inhibitor, a dopamine uptake inhibitor, a cholinergic drug and an antiparkinson drug.
The molecule <smiles>[H][C@]12CS[C@@H](CCCCC(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2</smiles> is the organophosphate oxoanion that is the monoanion formed from biotinyl-5'-AMP by loss of a proton from the phospho group; major microspecies at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCCCCCCC[C@H](O)CC(=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 oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxypalmitoyl-CoA; principal microspecies at pH 7.3. It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C</smiles> is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of heptanoic acid with the hydroxy group of all-trans-retinol. It derives from a heptanoic acid.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCC</smiles> is an N-acylsphingosine consisting of sphing-4-enine bearing a hexanoyl group on nitrogen. Its functional parent is sphing-4-enine. It is also related to or classified as N-acylsphingosine .
The molecule <smiles>CC(=O)NCCC1=CNC2=CC=CC=C21</smiles> is a tryptamine compound having an acetyl substituent attached to the side-chain amino function. It is a member of acetamides and a member of indoles. It derives from a tryptamine.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H]1O)C/C=C\\CCCC(=O)O)CC[C@H](CCC2=CC=CC=C2)O)O</smiles> is a prostaglandin Falpha that is an analogue of prostaglandin F2alpha in which the pentyl group has been replaced by 2-phenylethyl and where the the 13,14-double bond has undergone formal hydrogenation. Its isopropyl ester prodrug, latanoprost, is used in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an antiglaucoma drug, an antihypertensive agent and an EC 4.2.1.1 (carbonic anhydrase) inhibitor. It is a prostaglandins Falpha and a hydroxy monocarboxylic acid.
The molecule <smiles>O=C1O[C@](NN=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> is Conflamide G. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCN</smiles> is an 18-carbon primary aliphatic amine. It has the role of film-forming compound. It is also related to or classified as primary aliphatic amine .
The molecule <smiles>C(CCN)C[C@@H](C(=O)O)N</smiles> is an L-alpha-amino acid; the L-isomer of lysine. It has a role as a micronutrient, a nutraceutical, an anticonvulsant, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a lysine and a L-alpha-amino acid. It is a conjugate base of a L-lysinium(1+). It is a conjugate acid of a L-lysinate. It is an enantiomer of a D-lysine. It is a tautomer of a L-lysine zwitterion.
The molecule <smiles>CCCCCc1cc(O)c(C\C=C(/C)CCC=C(C)C)c(O)c1C(O)=O</smiles> is A dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a geranyl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. Its functional parent is olivetolic acid. It is a conjugate acid of cannabigerolate.  It is also related to or classified as diterpenoid . It is also related to or classified as polyketide . It is also related to or classified as dihydroxybenzoic acid, resorcinols, phytocannabinoid.
The molecule <smiles>C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N</smiles> is an iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions. It has a role as a mitogen. It is an iodothyronine, a 2-halophenol, an iodophenol, a tyrosine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a thyroxine zwitterion.
The molecule <smiles>CC(C)C[C@H](NC(=O)CCN)C(=O)N[C@@H](C)C(=O)NCCN(CC(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)C(=O)Cc1c[nH]c2ccccc12</smiles> is an oligopeptide composed of the tripeptide unit beta-alanyl-L-leucyl-L-alanyl which is attached via an amide bond to the amino terminus of the pseudopeptide fragment 3-({[N-(2-aminoethyl)-N-(indol-3-ylacetyl)glycyl]amino}methyl)benzoyl, which is in turn attached via an amide bond to the amino terminus of the tripeptide unit L-leucyl-L-threonyl-L-valine. It has the role of peptidomimetic. It is also related to or classified as oligopeptide .
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#15, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#15.
The molecule <smiles>CCCCCc1cc(O)c(C\C=C(\C)CCC=C(C)C)c(O)c1C(O)=O</smiles> is A dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a neryl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. Its functional parent is olivetolic acid. It is a conjugate acid of cannabinerolate.  It is also related to or classified as diterpenoid . It is also related to or classified as polyketide . It is also related to or classified as dihydroxybenzoic acid, resorcinols, phytocannabinoid.
The molecule <smiles>[Fe+3].[O-]P([O-])(=O)[O-]</smiles> is an inorganic phosphate having Fe(3+) as the counterion. It is also related to or classified as inorganic phosphate salt, inorganic phosphate, iron molecular entity.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN(C4=N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O</smiles> is a cyclic purine nucleotide that is synthesised from NAD+ by ADP-ribosyl cyclase; acts as an agonist at ryanodine receptors. It has a role as a ryanodine receptor agonist and a metabolite. It is a cyclic purine nucleotide and a nucleotide-sugar. It derives from an ADP-D-ribose. It is a conjugate acid of a cyclic ADP-ribose(2-).
The molecule <smiles>O=C1C([O-])=C(C(=O)C2OC12)C</smiles> is major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>C12C(C3(C1N(C(NC3=O)=O)[C@@H]4O[C@@H]([C@H](C4)O)CO)C)C(=NC(N2[C@@H]5O[C@@H]([C@H](C5)O)CO)=O)N</smiles> is A nucleoside analogue obtained by formal cyclodimerisation of 2'-deoxycytidine and thymidine. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as cyclobutadipyrimidine, nucleoside analogue.
The molecule <smiles>CC(C)CCCC(C)CCC(O)=O</smiles> is A medium-chain fatty acid, nonanoic acid with methyl branches at C-4 and C-8. It is a conjugate acid of 4,8-dimethylnonanoate.  It is also related to or classified as medium-chain fatty acid . It is also related to or classified as branched-chain fatty acid.
The molecule <smiles>CCC(=O)NC1=CC(=C(C=C1)Cl)Cl</smiles> is an anilide resulting from the formal condensation of the carboxy group of propanoic acid with the amino group of 3,4-dichloroaniline. It is a herbicide used for the treatment of numerous grasses and broad-leaved weeds in rice, potatoes, and wheat. It has a role as a herbicide. It is an anilide and a dichlorobenzene. It derives from a 3,4-dichloroaniline.
The molecule <smiles>[H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)c(C(O)=O)c(CCCCC)cc1OC2(C)C</smiles> is A diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. It has the role of metabolite. It has the role of biomarker. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It is a conjugate acid of Delta(9)-tetrahydrocannabinolate. It is also related to or classified as diterpenoid . It is also related to or classified as polyketide . It is also related to or classified as hydroxy monocarboxylic acid, benzochromene, phytocannabinoid.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@H](C/C=C\CCCCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (3S)-hydroxy-(5Z)-hexadec-5-enoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCC(C)O</smiles> is a fatty alcohol that is tetradecane substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a secondary alcohol and a fatty alcohol. It derives from a hydride of a tetradecane.
The molecule <smiles>OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A L-galactopyranose with a beta-configuration at the anomeric position. It is also related to or classified as L-galactopyranose .
The molecule <smiles>CCOC(=O)C1=CC(=CC=C1)NC(=O)C2=CC3=CC=CC=C3O2</smiles> is 3-[[2-benzofuranyl(oxo)methyl]amino]benzoic acid ethyl ester. It is also related to or classified as furans, aromatic amide.
The molecule <smiles>OCCC(CO)=C</smiles> is A glycol that is 1,4-butanediol substituted at position 2 by a methylidene group. It is also related to or classified as homoallylic alcohol . It is also related to or classified as primary allylic alcohol . It is also related to or classified as glycol .
The molecule <smiles>O=C1N[C@](ON=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> is Conflamide C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H]([NH3+])c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> is the organic cation formed by protonation of the amino group in 3'-N-debenzoyltaxol.  It is the major microspecies at pH 7.3. It is a conjugate acid of 3'-N-debenzoyltaxol. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-).
The molecule <smiles>C(C(=O)O)(C(=O)[O-])O</smiles> is a dicarboxylic acid monoanion and a hydroxymalonate. It derives from a malonate(1-). It is a conjugate base of a hydroxymalonic acid. It is a conjugate acid of a hydroxymalonate(2-).
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(CCCCC/C=C\CCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is 3-oxo-(9Z)-icos-9-enoyl-CoA(4-). Its functional parent is gadoleate. It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@H](O)CNC(C)(C)C</smiles> is the hydrochloride salt of (S)-bambuterol. It is also related to or classified as bambuterol hydrochloride .
The molecule <smiles>O=C1N(O)[C@@](ON=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> is Conflamide D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.