mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl</smiles> is an organochlorine compound that is diphenylmethane in which each of the phenyl groups is substituted by chlorines at positions 2, 3, and 5, and by a hydroxy group at position 6. An antiseptic that is effective against Gram-positive organisms, it is used in soaps and creams for the treatment of various skin disorders. It is also used in agriculture as an acaricide and fungicide, but is not approved for such use within the European Union. It has the role of acaricide. It has the role of antibacterial agent. It has the role of antiseptic drug. It has the role of antifungal agrochemical.  It is also related to or classified as trichlorobenzene . It is also related to or classified as polyphenol, bridged diphenyl fungicide.
The molecule <smiles>[Br-].[Br-].CCCCN(CCCC)c1ccc(C=CC=CC=Cc2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1</smiles> is A quaternary ammonium salt A liphophilic dye consisting of a dication that is N,N-dibutyl-4-[6-(pyridin-4-yl)hexa-1,3,5-trien-1-yl]aniline in which the nitrogen of the pyridine moiety is substituted by a 3-(triethylammonio)propyl group and two bromide ions. It is used to selectively stain yeast vacuolar membranes with red fluorescence. It has the role of fluorochrome. It is also related to or classified as quaternary ammonium salt, organic bromide salt.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OCC(CO)O)O)O)O)O</smiles> is a glucosylglycerol consisting of a D-glucosyl residue attached at position 1 of glycerol via a glycosidic bond. It is a glucosylglycerol and a D-glucoside.
The molecule <smiles>Oc1ncnc2[nH]ncc12</smiles> is A bicyclic structure comprising a pyrazole ring fused to a hydroxy-substituted pyrimidine ring. It has the role of antimetabolite. It has the role of EC 1.17.3.2 (xanthine oxidase) inhibitor. It has the role of gout suppressant. It has the role of radical scavenger. It is also related to or classified as organic heterobicyclic compound, nucleobase analogue.
The molecule <smiles>C[C@H](\C=C(C)\C=C\C(=O)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)c1ccc(cc1)N(C)C</smiles> is trichostatin C. Its functional parent is trichostatin A. It is also related to or classified as trichostatin . It is also related to or classified as O-amino sugar.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is (3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H](CCCC(=O)OP(O)(O)=O)C(O)=O</smiles> is an aminoacyl phosphate consisting of N-acetyl-L-2-aminoadipic acid having the phosphate group located at the 6-position. Its functional parent is L-2-aminoadipic acid. It is a conjugate acid of N-acetyl-L-2-aminoadipate 6-phosphate(3-). It is also related to or classified as aminoacyl phosphate.
The molecule <smiles>[W+5]</smiles> is tungsten(5+). It is also related to or classified as monoatomic pentacation . It is also related to or classified as tungsten cation.
The molecule <smiles>ClC(Cl)=CC#CCCC(C(=O)OC)C(NC(=O)C)CCC/C=C/CC(Cl)Cl</smiles> is Taveuniamide C. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1C[C@H](CNC1)C(=O)N</smiles> is the (3R)-enantiomer of nipecotamide. It is a conjugate base of a (R)-nipecotamide(1+). It is an enantiomer of a (S)-nipecotamide.
The molecule <smiles>CCCC(C)\C=C(\C)C(=O)OC1C(C)OC(CC1(C)O)OC1CCC(OC2C(O)=C(C(C)=O)C(=O)C3(O)C(=O)C4=C(O)C5=C(C(C)=C4CC23O)C(=O)C(OC)=CC5=O)OC1C</smiles> is an anthracycline antibiotic of formula C44H54O17 isolated from Streptomyces species. It directly binds to the human serine protease inhibitor B6 (SERPINB6), inducing autophagy and apoptosis. It has the role of autophagy inducer. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of bacterial metabolite. It is also related to or classified as 1,4-benzoquinones . It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as ether . It is also related to or classified as enol . It is also related to or classified as phenols .   It is also related to or classified as enoate ester . It is also related to or classified as carbohydrate-containing antibiotic, carbopolycyclic compound, anthracycline antibiotic, disaccharide derivative.
The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)C(=O)[O-]</smiles> is alpha-D-talopyranuronate.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>C1(=O)NC(=NC2=C1[N+](=CN2[C@@H]3O[C@H](COP(OP(OP(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C=6N=C(NC(=O)C6N=C5)N)(=O)[O-])(=O)[O-])(=O)[O-])[C@@H](O)[C@H]3O)C)N</smiles> is A 7-methyl guanosine (m7G) linked via an inverted 5'-5' triphosphate bridge to an guanosine ribonucleotide; major species at pH 7.3. It is also related to or classified as (N(7)-methyl 5'-triphosphoguanosine)-nucleoside(2-) . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCC[C@@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A hydroperoxy fatty acid anion that is the conjugate base of 15(R)-HPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as HPETE anion.
The molecule <smiles>Cc1cc(Cl)cc(O)c1O</smiles> is A chlorocatechol that iscatechol in which the hydrogens at positions 3 and 5 have been replaced by methyl and chlorine, respectively. It is also related to or classified as chlorocatechol, methylcatechol, monochlorobenzenes.
The molecule <smiles>CCCCC\C=C/C=C/C(O)CCCCCCCC(O)=O</smiles> is A HODE that consists of (10E,12Z)-octadecadienoic acid with the hydroxy substituent located at position 9. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of human metabolite. It is a conjugate acid of 9-HODE(1-). It is also related to or classified as octadecadienoic acid, HODE.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCNC(=O)CC[C@@H](C(=O)O)N)O)O)O[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N</smiles> is a butirosin that is butirosin B in which a gamma-L-glutamyl is attached to the amino group of the (S)-4-amino-2-hydroxybutyrate side-chain. It has a role as an antimicrobial agent. It derives from a neamine. It is a conjugate base of a gamma-L-glutamylbutirosin B(3+).
The molecule <smiles>C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl</smiles> is a phenylalanine derivative resulting from the formal condensation of the amino group of L-phenylalanine with the carboxy group of (3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid (ochratoxin alpha). It is among the most widely occurring food-contaminating mycotoxins, produced by Aspergillus ochraceus, Aspergillus carbonarius and Penicillium verrucosum. It has a role as a calcium channel blocker, a mycotoxin, a nephrotoxin, a carcinogenic agent, a teratogenic agent, an Aspergillus metabolite and a Penicillium metabolite. It is a phenylalanine derivative, an organochlorine compound, a member of isochromanes, a monocarboxylic acid amide and a N-acyl-L-phenylalanine. It derives from an ochratoxin alpha.
The molecule <smiles>C(=C/CCCCCCCCC)\CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)CO</smiles> is (4E,8E)-N-hexadecanoylsphinga-4,8-dienine. It is also related to or classified as N-acyl-sphinga-4,8-dienine . It is also related to or classified as N-acylsphingoid .
The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2)C=3C(OC)=CC(OC)=C(OC)C3</smiles> is 7-Hydroxy-2',4',5'-trimethoxyisoflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CNC</smiles> is 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=O)C2=C(C=C3C(=C2O1)C(=O)C4=C(C(=C(C=C4C3=O)O)Cl)O)O</smiles> is a naphthochromene that is 4H-naphtho[2,3-h]chromene-4,7,12-trione substituted by a chloro group at position 10, hydroxy groups at positions 5, 9 and 11 and a methyl group at position 2. It is isolated from a fungal strain Phoma sp.BAUA2861 and acts as an inhibitor of the enzyme topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antiviral agent, an antineoplastic agent and an antimicrobial agent. It is an organochlorine compound, a naphthochromene, a member of phenols and a member of p-quinones.
The molecule <smiles>C[N+]1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=CN=C4N)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2</smiles> is A guanosine 5'-phosphate that is 7-methyl-GTP(1+) in which the hydroxy group of the terminal phosphate is substituted by an adenosyl group. It is a cap analog that can be incorporated into mRNA. Its functional parent is 7-methyl-GTP(1+). It is a conjugate acid of (N(7)-methyl 5'-triphospho-guanosine)-adenosine(2-). It is also related to or classified as purine ribonucleoside 5'-triphosphate, adenosine 5'-phosphate, guanosine 5'-phosphate.
The molecule <smiles>COC(=O)NC(N)=O</smiles> is A  carbamate ester obatined by the formal condensation of  urea-1-carboxylic acid with methanol. It has the role of metabolite. Its functional parent is urea-1-carboxylic acid. It is also related to or classified as carbamate ester, ureas.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a docosanoic acid.
The molecule <smiles>C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC=C3)O</smiles> is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 5. It derives from a hydride of an anthracene.
The molecule <smiles>CCCCC\C=C/C=C/C(O)CCCCCCCC([O-])=O</smiles> is A HODE(1-) that is the conjugate base of 9-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is linoleate. It is also related to or classified as HODE(1-).
The molecule <smiles>C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O</smiles> is tetraanion of NADPH arising from deprotonation of the diphosphate and phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen donor and a cofactor. It is a conjugate base of a NADPH.
The molecule <smiles>OC1C[NH2+]C(C1)C([O-])=O</smiles> is the amino acid zwitterion formed from 4-hydroxyproline. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C([C@@]1([C@H]2[C@@H]3[C@H](N=C(N[C@@]34[C@H]([C@@H]1O[C@]([C@H]4O)(O2)O)O)N)O)O)O</smiles> is a quinazoline alkaloid that is a marine toxin isolated from fish such as puffer fish. It has been shown to exhibit potential neutotoxicity due to its ability to block voltage-gated sodium channels. It has a role as a voltage-gated sodium channel blocker, a neurotoxin, a marine metabolite, an animal metabolite and a bacterial metabolite. It is a quinazoline alkaloid, an azatetracycloalkane and an oxatetracycloalkane.
The molecule <smiles>CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC2=C(C=CC(=C2)CC3COC4=CC(=C(C(=C4C3=O)OC)OC)OC)OC</smiles> is a homoisoflavonoid that is cremastranone in which the phenolic hydroxy of the 3-hydroxy-4-methoxybenzyl group has undergone formal esterification with N-Boc-L-phenylalanine and in which both of the remaining hydroxy groups have undergone O-methylation. It has a role as a pharmaceutical and an angiogenesis inhibitor. It is a homoisoflavonoid, a carbamate ester, a L-phenylalanine derivative, an aromatic ether and a semisynthetic derivative. It derives from a cremastranone.
The molecule <smiles>c1cc[se]c1</smiles> is A five-membered monocyclic heteroarene composed of four CH units and one selenium atom. The parent of the class of selenophenes. It is also related to or classified as mancude organic heteromonocyclic parent, monocyclic heteroarene, selenophenes.
The molecule <smiles>[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)CC[C@@](C)(O)CO</smiles> is (25R)-11alpha,20,26-trihydroxyecdysone. Its functional parent is ecdysone. It is also related to or classified as 11alpha-hydroxy steroid, phytoecdysteroid, 26-hydroxy steroid, 20-hydroxy steroid.
The molecule <smiles>c1cc[te]c1</smiles> is A five-membered monocyclic heteroarene composed of four CH units and one tellurium atom. The parent of the class of tellurophenes. It is also related to or classified as mancude organic heteromonocyclic parent, monocyclic heteroarene, tellurophenes.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=C(N2)C(F)(F)F)Br)C#N)Cl</smiles> is a pyrrole resulting from the N-dealkylation of the ethoxymethyl group of chlorfenapyr. It is the active insecticide of the proinsecticide chlorfenapyr. It has a role as an acaricide, an insecticide and an antifouling biocide. It is an organochlorine acaricide, an organochlorine insecticide, an organofluorine acaricide, an organofluorine insecticide, a member of pyrroles, a nitrile, a member of monochlorobenzenes and an organobromine compound.
The molecule <smiles>COC(=O)[C-]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61</smiles> is dianion of 2,4-divinyl protochlorophyllide a. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@]5(O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)[H]</smiles> is A glycosyloxyflavone that is isorhamnetin substituted at position 3 by a robinobiosyl residue. It has the role of antioxidant. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is isorhamnetin. It is also related to or classified as monomethoxyflavone .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as trihydroxyflavone, disaccharide derivative.
The molecule <smiles>C[C@H]1[C@@H](C[C@@H]([C@]2([C@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C)O)C(=O)OC</smiles> is a pentacyclic triterpenoid with formula C31H48O4, originally isolated from the roots of Tripterygium regelii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic ketone, a secondary alcohol and a methyl ester. It derives from a hydride of an ursane.
The molecule <smiles>C(=O)(N)NC(=O)N</smiles> is a member of the class of condensed ureas that is the compound formed by the condensation of two molecules of urea; the parent compound of the biuret group of compounds. Used as a non-protein nitrogen source in ruminant feed.
The molecule <smiles>C1(=O)NC(=NC2=C1[N+](=CN2[C@@H]3O[C@H](COP(OP(OP(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C6=C(C(=NC=N6)N)N=C5)(=O)[O-])(=O)[O-])(=O)[O-])[C@@H](O)[C@H]3O)C)N</smiles> is A 7-methyl guanosine (m7G) linked via an inverted 5'-5' triphosphate bridge to an adenosine ribonucleotide; major species at pH 7.3. It is also related to or classified as (N(7)-methyl 5'-triphosphoguanosine)-nucleoside(2-) . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>OC1CNC(C1)C([O-])=O</smiles> is the alpha-amino-acid anion formed by loss of a proton from the carboxy group of 4-hydroxyproline. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>[Mn]</smiles> is manganese atom. It has the role of micronutrient. It has the role of Escherichia coli metabolite. It is also related to or classified as manganese group element atom.
The molecule <smiles>C1C=CC=[As]1</smiles> is that one of the three tautomers of arsole that has the double bonds at positions 1 and 3. It is a tautomer of a 3H-arsole and a 1H-arsole.
The molecule <smiles>CC1C2CC2(CC1=O)C(C)C</smiles> is a thujane monoterpenoid that is thujane substituted by an oxo group at position 3. It has a role as a plant metabolite. It is a thujane monoterpenoid and a cyclic terpene ketone.
The molecule <smiles>[O-]c1cc2CC[n+]3cc4cc5OCOc5cc4c(c1)c23</smiles> is ungeremine. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=C(OC)C(OC)=C(OC)C=C3</smiles> is 7-Hydroxy-2',3',4'-trimethoxyisoflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3NC(=O)C(C)=C/3CC)c(C)c2CCC(O)=O)\C(CCC(O)=O)=C1C</smiles> is A bilin that consists of 3,18-diethyl-2,7,13,17-tetramethyl-1,19,22,24-tetrahydro-21H-biline-8,12-dipropanoic acid bearing two oxo substituents at positions 1 and 19. It is a conjugate acid of mesobiliverdin(2-). It is also related to or classified as bilins.
The molecule <smiles>ClC(Cl)(Cl)C(=O)OCCCCCCCCCCCCCCCC</smiles> is Hexadecyl trichloroacetate. Its functional parent is carboxylic acid. It is also related to or classified as organohalogen compound .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)COP(=O)(O)OCCCCCN)O[C@H](CO)C(=O)O)NC(=O)C)CO)O)O</smiles> is a synthetic disaccharide phosphate consisting of an alpha-D-GlcNAc-(1->3)-alpha-D-GlcNAc disaccharide linked glycosidically to O-2 of D-glyceric acid and connected to a 5-aminopentyl linker via a phospho group at O-6 of the reducing-end residue. Synthesized for immobilization on microarray surfaces and conjugation to carrier proteins as a potential vaccine candidate to protect from Clostridium difficile infections. It derives from a D-glyceric acid.
The molecule <smiles>C1[C@@H]([C@H]([C@H]([C@@H]1O)/C=C/[C@H](CCCCC)O[C@@H]2O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]2O)O)O)C/C=C\CCCC([O-])=O)O</smiles> is major microspecies at pH 7.3. Its functional parent is 8-epi-prostaglandin F2alpha(1-). It is also related to or classified as F2-isoprostane, glucosiduronic acid, prostaglandin carboxylic acid anion.
The molecule <smiles>COc1ccn(C)c(=O)c1C(O)=O</smiles> is 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid. Its functional parent is nicotinic acid. It is a conjugate acid of 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate. It is also related to or classified as methylpyridines, pyridone.
The molecule <smiles>CC1=CC2=C3C(=C1C)C(CCN3C4C(=O)NC(=O)N=C4N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl-FMNH2; major species at pH 7.3. It is a conjugate base of a prenyl-FMNH2.
The molecule <smiles>NCCC(O)CC(N)C(O)=O</smiles> is A  hydroxylysine that is lysine substituted by a hydroxy group at position 4. It is also related to or classified as hydroxylysine.
The molecule <smiles>C(CCCCCCC/C=C\C=C\C(CCCCC)O)(=O)O</smiles> is A HODE that consists of 9Z,11E-octadecadienoic acid carrying a 13-hydroxy substituent. It has the role of metabolite. It is a conjugate acid of 13-HODE(1-). It is also related to or classified as HODE.
The molecule <smiles>CSCCCC[C@@H](C(=O)[O-])N(O)O</smiles> is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-dihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxydihomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-dihomomethionine.
The molecule <smiles>COC1=C(C=C2[C@@H]([NH2+]CCC2=C1)CC3=CC=C(C=C3)O)O</smiles> is conjugate acid of (S)-coclaurine arising from protonation of the isoquinoline nitrogen. It is a conjugate acid of a (S)-coclaurine.
The molecule <smiles>C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)S)[S-])OP(=O)([O-])[O-]</smiles> is the trianion of molybdopterin obtained by deprotonation of the phosphate and 7-SH groups; major species at pH 7.3. It is a conjugate base of a molybdopterin.
The molecule <smiles>NC[C@@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is A hexosamine that is beta-L-idopyranose in which the hydroxy groups at positions 2 and 6 are replaced by amino groups. Its functional parent is beta-L-idopyranose. It is also related to or classified as hexosamine .
The molecule <smiles>[Na-]</smiles> is natride. It is also related to or classified as monoatomic monoanion . It is also related to or classified as elemental sodium.
The molecule <smiles>CN(C)CCCC[C@@H](C(=O)O)N</smiles> is an L-lysine derivative comprising L-lysine having two methyl substituents attached to the side-chain amino group. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>S([C@]1(NC(=O)[C@](SC)(CC2=CC=CC=C2)NC1=O)CC3=C(O)C=CC=C3)C</smiles> is Eutypellazine J. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=CC2O)C3=C(O)C=C(OC)C=C3</smiles> is Artocarpanone A. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCC(O)\C=C\C=C/CCCCCCCC([O-])=O</smiles> is A HODE(1-) that is the conjugate base of 13-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is linoleate. It is also related to or classified as HODE(1-).
The molecule <smiles>CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC</smiles> is a member of the class of isoindoles that is isoindole-1,3-dione substituted at position 4 by an acetamido group and at position 1 by a 1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl group. Used for treatment of psoriatic arthritis. It has a role as a phosphodiesterase IV inhibitor and a non-steroidal anti-inflammatory drug. It is an aromatic ether, a N-acetylarylamine, a sulfone and a member of phthalimides.
The molecule <smiles>COC1=C(C(=CC=C1)OC)C(=O)NNC(=O)C2=CC=CC=C2O</smiles> is a carbohydrazide. It has a role as an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It derives from a benzohydrazide.
The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O</smiles> is an arabinonic acid. It is a conjugate acid of a D-arabinonate. It is an enantiomer of a L-arabinonic acid.
The molecule <smiles>CCCCC(C)CC(C)CC(C)C</smiles> is an alkane that is decane substituted by a methyl group at positions 2,4 and 6. It has the role of plant metabolite. It has the role of fungal metabolite. It has the role of bacterial metabolite. It has the role of human metabolite.  It is also related to or classified as alkane . It is also related to or classified as volatile organic compound.