mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OCc1c(F)c(F)c(F)c(F)c1F</smiles> is an organofluorine compound that is benzyl alcohol substituted  by fluoro groups at positions 2, 3, 4, 5 and 6.  It is also related to or classified as organofluorine compound . It is also related to or classified as benzyl alcohols.
The molecule <smiles>CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\3=C\C)C(C)=C/2CCC([O-])=O)c(CCC([O-])=O)c1C</smiles> is dicarboxylate anion of (2R,3Z)-phycocyanobilin. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>C(CCC(=O)O)CC(=O)C(=O)O</smiles> is an oxo dicarboxylic acid that is pimelic acid carrying a single oxo substituent at position 2. It derives from a pimelic acid. It is a conjugate acid of a 2-oxopimelate(2-).
The molecule <smiles>COc1cccc2C(=O)c3[nH]c(=O)cc(C)c3C(=O)c12</smiles> is 6-methoxy-4-methylbenzo[g]quinoline-2,5,10(1H)-trione. It has the role of metabolite. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC(O)=O</smiles> is A long-chain, divinyl ether fatty acid composed of 8-nonenoic acid in which the E-hydrogen at position 9 is substituted by a (1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy group. It is a conjugate acid of colnelenate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as straight-chain fatty acid, divinyl ether fatty acid.
The molecule <smiles>[Li+].[Li+].[Li+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O</smiles> is a lithium salt that is the anhydrous form of the trilithium salt of citric acid. The tetrahydrate form is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression. It contains a citrate(3-).
The molecule <smiles>C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O</smiles> is a cyclohexanecarboxylate ester that consists of 4-(2-carboxyethyl)phenyl cyclohexanecarboxylate bearing an aminomethyl substituent at the 4-position. It has a role as an anti-ulcer drug. It is a tautomer of a cetraxate zwitterion.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O)[C@H](C)\C=C\C(=C)C(C)C</smiles> is A sterol ester that is ergosta-5,7,22,24(28)-tetraen-3beta-ol in which the hydroxyl hydrogen is substituted by an acetyl group. It is also related to or classified as sterol ester .
The molecule <smiles>N[C@@H](CC(Cl)=C)C([O-])=O</smiles> is L-2-amino-4-chloropent-4-enoate. Its functional parent is pent-4-enoate. It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>N[C@@H](CCCC([O-])=O)C([O-])=O</smiles> is L-2-aminoadipate(2-). Its functional parent is adipate(2-). It is also related to or classified as oxo dicarboxylate.
The molecule <smiles>C(C(C(F)(F)F)(F)F)(C(N(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is an organofluorine compound that is tributylamine in which all the hydrogens have been replaced by fluorine atoms. It has a role as a member of greenhouse gas, a solvent and a blood substitute. It derives from a tributylamine.
The molecule <smiles>C(OCC1=CC=CO1)C1=CC=CO1</smiles> is A member of the class of furans that is furan which is substituted by a (furan-2-ylmethoxy)methyl group at position 2. It has the role of flavouring agent. It has the role of plant metabolite. It has the role of bacterial xenobiotic metabolite.  It is also related to or classified as ether . It is also related to or classified as furans.
The molecule <smiles>COc1cc2CC[n+]3cc4cc(OC)c(OC)cc4cc3-c2cc1OC</smiles> is Pseudopalmatine. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> is A synthetic seven-membered oligopeptide comprising N-acetyl-3-cyclohexyl-L-alanyl, L-arginyl, L-alanyl, L-methionyl, L-alanyl, L-seryl and L-leucinamide residues coupled in sequence. It is also related to or classified as oligopeptide .
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside consisting of (R)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring. Its functional parent is (R)-prunasin. It is also related to or classified as nitrile . It is also related to or classified as beta-D-glucoside .
The molecule <smiles>C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O</smiles> is a monoterpene glycoside with formula C30H32O13, originally isolated from Paeonia suffruticosa. It has a role as a plant metabolite and a radical scavenger. It is a 4-hydroxybenzoate ester, a bridged compound, a cyclic acetal, a lactol, a monoterpene glycoside, an O-acyl carbohydrate and an alpha-D-glucoside.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acylsphingosine in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It has a role as a mouse metabolite. It is a N-acylsphingosine and a N-stearoyl-sphingoid base. It derives from an octadecanoic acid.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is the 5alpha-stereoisomer of  4,5-dihydrocortisone. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as 4,5-dihydrocortisone . It is also related to or classified as primary alpha-hydroxy ketone .
The molecule <smiles>COc1cc2c[n+]3CCc4cc(OC)c(OC)cc4-c3cc2cc1O</smiles> is Dehydrocorytenchine. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>CCCCC\C=C/C=C/O\C=C\CCCCCCC([O-])=O</smiles> is an oxo fatty acid anion and the conjugate base of colneleic acid, arising from deprotonation of the carboxylic acid group. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as straight-chain fatty acid anion, oxa fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C(O)=O</smiles> is A 3-oxo steroid, the structure of which is that of zymosterol, carboxy-substituted at C-4, and in which the 3-hydroxy function has been oxidised to an oxo group. Its functional parent is zymosterol. It is a conjugate acid of 3-dehydro-4-carboxyzymosterol(1-). It is also related to or classified as 3-oxo steroid .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide consisting of N-acetylgalactosamine having an alpha-D-galactosyl residue at the 3-position It is an amino disaccharide and a D-Galp-(1->3)-D-GalpNAc.
The molecule <smiles>N[C@@H](CCCC(=O)C(O)=O)C(O)=O</smiles> is (S)-2-amino-6-oxopimelic acid. Its functional parent is pimelic acid. It is a conjugate acid of (S)-2-amino-6-oxopimelate. It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>C1=CC=C(C=C1)N=C=O</smiles> is an isocyanate composed of a benzene ring bearing a single isocyanato substituent. It has a role as a hapten and an allergen. It is a member of isocyanates and a member of benzenes.
The molecule <smiles>[H]C(=O)CCC[C@H](N)C(O)=O</smiles> is an optically active form of allysine having L-configuration. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as allysine . It is also related to or classified as aminoadipate semialdehyde, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>OCc1ccc(cc1)S(O)(=O)=O</smiles> is 4-(hydroxymethyl)benzenesulfonic acid. It is a conjugate acid of 4-(hydroxymethyl)benzenesulfonate. It is also related to or classified as arenesulfonic acid.
The molecule <smiles>COc1cc2CC[n+]3cc4c(OC)c(O)ccc4cc3-c2cc1OC</smiles> is Dehydrocorydalmine. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>CCCCC\C=C/C=C/O\C=C\CCCCCCC(O)=O</smiles> is A long-chain, divinyl ether fatty acid composed of 8-nonenoic acid having the E- hydrogen at position 9 substituted by a (1E,3Z)-nona-1,3,-dien-1-yloxy group. It is a conjugate acid of colneleate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as straight-chain fatty acid, divinyl ether fatty acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(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(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyhexacosanoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) .
The molecule <smiles>CC(C[NH3+])C(=O)[O-]</smiles> is zwitterionic form of 3-aminoisobutyric acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3. It is a conjugate acid of a 3-aminoisobutyrate. It is a tautomer of a 3-aminoisobutyric acid.
The molecule <smiles>CC(C)(CCO)SC[C@H](N)C(O)=O</smiles> is A cysteine thioether that is the S-(4-hydroxy-2-methylbutan-2-yl) derivative of L-cysteine. It is a major component of the urine of the domestic cat. It has the role of pheromone. It has the role of mammalian metabolite. It is also related to or classified as L-cysteine thioether, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[O-]C(=O)C(=C)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate groups of phosphoenolpyruvic acid. It has the role of fundamental metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucuronide anion that is the conjugate base of 17-epiestriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 17-epiestriol 16-O-(beta-D-glucuronide).
The molecule <smiles>COc1cc2CC[n+]3cc4cc(OC)c(OC)cc4cc3-c2cc1O</smiles> is Pseudocolumbamine. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>CCC(C)(O)C#N</smiles> is A cyanohydrin in which the substituents on the alpha carbon are ethyl and methyl. It is also related to or classified as cyanohydrin .
The molecule <smiles>[H]C(C[N+](C)(C)C)=CC([O-])=O</smiles> is 4-(trimethylammonio)but-2-enoate. Its functional parent is but-2-enoate. It is also related to or classified as amino-acid betaine.
The molecule <smiles>OC[C@H](O)COP(O)(=O)OC[C@H](O)CO</smiles> is A glycerophosphoglycerol having (R,S)-configuration. It is a conjugate acid of sn-glycero-3-phospho-(1'-sn-glycerol)(1-). It is also related to or classified as glycerophosphoglycerol .
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is A 4,5-dihydrocortisone that has beta- configuration at position 5. It is also related to or classified as 3-oxo-5beta-steroid . It is also related to or classified as 4,5-dihydrocortisone . It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .
The molecule <smiles>C1=CC(=CC=C1C2=C([C@H](C3=C(C=C(C=C3O2)O)[O-])O)O)O</smiles> is an organic anion that is the conjugate base of (4S)-2,3-dehydroleucopelargonidin, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (4S)-2,3-dehydroleucopelargonidin.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@H]1[C@H](O1)C/C=C\\CCCC(=O)[O-]</smiles> is an 8,9-EET(1-) that is the conjugate base of (8R,9S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8R,9S)-EET. It is an enantiomer of an (8S,9R)-EET(1-).
The molecule <smiles>C(C(=O)C(=O)[O-])(C(=O)[O-])O</smiles> is a dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-3-oxosuccinic acid; major species at pH 7.3. It is a dicarboxylic acid dianion, an oxo carboxylic acid anion and a C4-dicarboxylate. It is a conjugate base of a 2-hydroxy-3-oxosuccinic acid.
The molecule <smiles>[H][C@@]12Cc3ccc(O)c(OC)c3C=[N+]1CCc1cc(OC)c(OC)cc21</smiles> is S-(-)-7,8-Didehydrocorydalmine. It has the role of metabolite. It is also related to or classified as isoquinolines.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C1CC2CCCN2C1</smiles> is A bicyclic organonitrogen heterocyclic compound comprised of two ortho-fused pyrrolidine rings which share a common nitrogen atom. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
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)OCC3=C(C[C@@H](OC3=O)[C@@H](C)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5C[C@@H]7[C@]8([C@@]6(C(=O)C=C[C@@H]8O)C)O7)C)C)CO)O)O)O</smiles> is a withanolide saponin that consists of withaferin A attached to a alpha-L-rhamnopyranosyl(1->4)-beta-D-glucopyranosyl residue via a glycosidic linkage. Isolated from the aerial parts of Physalis longifolia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a withanolide saponin, a 4-hydroxy steroid, a disaccharide derivative, a delta-lactone, an ergostanoid and an epoxy steroid. It derives from a withaferin A.
The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O</smiles> is the D-enantiomer of xylulose 5-phosphate. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is D-xylulose. It is a conjugate acid of D-xylulose 5-phosphate(2-). It is also related to or classified as xylulose 5-phosphate.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxystearic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (R)-3-hydroxystearoyl-CoA(4-).
The molecule <smiles>N[C@@H]([C@H](O)COP(O)(O)=O)C(O)=O</smiles> is 4-(phosphonooxy)-L-threonine. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of 4-(phosphonatooxy)-L-threonine(2-). It is also related to or classified as O-phosphoamino acid, L-threonine derivative.
The molecule <smiles>C(CC[NH2+]CC(=O)[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid anion comprising fructoselysine 6-phosphate having deprotonated carboxy and phosphate groups and both amino groups protonated; major species at pH 7.3. It is an organophosphate oxoanion and a L-alpha-amino acid anion. It is a conjugate base of a fructoselysine 6-phosphate.
The molecule <smiles>[H][C@@]12Cc3cc(OC)c(O)cc3C=[N+]1CCc1cc(OC)c(OC)cc21</smiles> is S-(-)-7,8-Didehydro-10-O-demethylxylopinine. It has the role of metabolite. It is also related to or classified as isoquinolines.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A linear trisaccharide comprising D-glucose (at the reducing end) having an alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position. It is also related to or classified as trisaccharide.
The molecule <smiles>N[C@@H](COP(O)(=O)OC[C@H](O)CO)C(O)=O</smiles> is A glycerol 1-phosphoserine in which the glycero portion has R-configuration. It is a conjugate acid of sn-glycero-3-phosphoserine(1-). It is also related to or classified as glycerol 1-phosphoserine .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC</smiles> is an ammonium ion that is the conjugate acid of 1,2-distearoylphosphatidylethanolamine, arising from protonation of the amino group. It is a conjugate acid of 1,2-distearoylphosphatidylethanolamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C(=O)(NC(=O)[O-])NC(=O)[O-]</smiles> is an organic anion resulting from the deprotonation of both of the carboxy groups of 1,3-dicarboxyurea. The major species at pH 7.3. It is a conjugate base of a 1,3-dicarboxyurea.
The molecule <smiles>[H][C@]12Cc3ccccc3-c3c(OC)c(OC)c(O)c(CCN1)c23</smiles> is R-(-)-3-hydroxynornuciferine. It has the role of metabolite. It is also related to or classified as aporphine alkaloid.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino disaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosminyl resiude attached at the 4-position. It is also related to or classified as amino disaccharide.
The molecule <smiles>C[C@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])O)O)O)O)O</smiles> is the organophosphate oxoanion and tetracarboxylic acid anion formed from tatiopterin by loss of a proton from the phospho group and from each of the four carboxy groups; major microspecies present at pH 7.3. It is an organophosphate oxoanion and a tetracarboxylic acid anion. It is a conjugate base of a tatiopterin.
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is a tetrahydroxyflavone that consists of isoorientin having a beta-glucosyl residue attached at position 2''. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone and a polyphenol. It derives from an isoorientin.
The molecule <smiles>[H][C@]12OC(=O)C(O)(Cc3c[nH]c4ccccc34)[C@@]1(O)OC[C@@H]2O</smiles> is an indolyl carbohydrate that consists of (3aS,6S,6aR)-3,3a,6-trihydroxy-3-tetrahydrofuro[3,2-b]furan-2-one in which position 3 is substituted by an indol-3-ylmethyl group. Formed from indole-3-carbinol and ascorbic acid in brassica vegetables. It has the role of metabolite. Its functional parent is L-ascorbic acid. It is also related to or classified as indolyl carbohydrate.
The molecule <smiles>C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O</smiles> is an N-acyl-L-tyrosine that is L-tyrosine in which one of the hydrogens of the amino group has been replaced by a benzoyl group. It is a N-acyl-L-tyrosine and a member of benzamides.
The molecule <smiles>ClC1=C2NC(=O)C(=O)C=3C2=C(C=4C1=CC=CC4)C(OC)=C(OC)C3</smiles> is 7-Chloro-6-demethylcepharadione B. Its functional parent is aporphine. It is also related to or classified as isoquinoline alkaloid.
The molecule <smiles>CC1=NNC(=O)N(C1)/N=C/C2=CN=CC=C2</smiles> is a member of the class of 1,2,4-triazines that is 4,5-dihydro-1,2,4-triazin-3(2H)-one substituted by a methyl group at position 6 and a (pyridin-3-ylmethylidene)amino group at position 4. It has a role as an antifeedant, an environmental contaminant, a xenobiotic and a TRPV channel modulator. It is a member of 1,2,4-triazines and a member of pyridines.
The molecule <smiles>O(C1[C@@H](O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> is Peruvianoside III. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12Cc3cc4OCOc4cc3-c3c(OC)c(OC)c(O)c(CCN1)c23</smiles> is S-(+)-3-hydroxynornantenine. It has the role of metabolite. It is also related to or classified as aporphine alkaloid.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an alpha-D-Galp-(1->3)-D-GalpNAc in which the anomeric centre at the reducing end has alpha-configuration. It is also related to or classified as alpha-D-Galp-(1->3)-D-GalpNAc . It is also related to or classified as D-Galp-(1->3)-D-GalpNAc .
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#1. It derives from an oscr#1. It is a conjugate acid of an oscr#1-CoA(4-).
The molecule <smiles>C\C=C1\[C@@H](C)C(=O)N\C\1=C/C1=C(C)C(CCC([O-])=O)=C(N1)\C=C1/N=C(/C=C2\NC(=O)C(C=C)=C2C)C(C)=C1CCC([O-])=O</smiles> is dicarboxylate anion of (3Z)-phytochromobilin. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of Congo corinth (acid form) with two equivalents of sodium hydroxide. A histological dye used to stain frozen sections for rapid diagnosis and to demonstrate amuloid. It has a role as a fluorochrome and a histological dye. It contains a Congo corinth(2-).
The molecule <smiles>[H][C@]12NCCc3cc4OCOc4c(-c4ccccc4[C@H]1O)c23</smiles> is R-(-)-norushinsunine. It has the role of metabolite. It is also related to or classified as aporphine alkaloid.
The molecule <smiles>[Cl-].CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CC[NH+]3CCOCC3)c2c1</smiles> is A hydrochloride salt obtained from equimola amounts of moricizine and hydrogen chloride. It has the role of anti-arrhythmia drug. It is also related to or classified as hydrochloride.
The molecule <smiles>OC1CC=C(CC(=O)C(O)=O)C=C1</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohexa-1,5-dien-1-yl group. Its functional parent is pyruvic acid. It is a conjugate acid of 3,4-dihydro-4-hydroxyphenylpyruvate. It is also related to or classified as secondary alcohol . It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>[H+].[Cl-].C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1</smiles> is dexrazoxane hydrochloride. It has the role of cardiovascular drug. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of chelator. It is also related to or classified as hydrochloride.
The molecule <smiles>C1=CC=C2C(=C1)C(=C(N2)S(=O)(=O)O)CCO</smiles> is an indolyl alcohol that is tryptophol which is substituted by a sulfo group at position 2. It has a role as a plant metabolite. It is an indolyl alcohol and an organosulfonic acid. It derives from a tryptophol.