anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CO[C@H]1[C@H](O)[C@H](O)[C@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O CO[C@H]1[C@H](O)[C@H](O)[C@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O is an amino trisaccharide consisting of a 2-O-methyl-L-fucosyl residue at the non-reducing end linked (1->2) to an beta-D-galactosyl residue which is in turn linked (1->3) to an N-acetyl-alpha-D-galactosamine. It is also related to or classified as amino trisaccharide .
The molecule C1=CC(=CC(=C1)C(=O)O)C2=CC(=CC=C2)NCCNC[C@@H](C3=CC(=CC=C3)Cl)O is a carboxybiphenyl that is [biphenyl]-3-carboxylic acid carrying a (2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)nitrilo group at the 3' position. A selective beta3-adrenergic receptor agonist currently in clinical development for the treatment of overactive bladder and irritable bowel syndrome. It has a role as a beta-adrenergic agonist. It is a secondary alcohol, a substituted aniline, a member of monochlorobenzenes, a secondary amino compound and a carboxybiphenyl.
The molecule [NH3+][C@H](CCC(=O)N[C@H](CCC([O-])=O)C([O-])=O)C([O-])=O [NH3+][C@H](CCC(=O)N[C@H](CCC([O-])=O)C([O-])=O)C([O-])=O is A peptide anion arising from deprotonation of the three carboxy groups and protonation of the primary amino group of D-gamma-glutamyl-D-glutamic acid. It is also related to or classified as peptide anion .
The molecule C1=CC(=CC=C1C[C@@H](C(=O)NCC(=O)NCC(=O)O)N)O is a tripeptide composed of one L-tyrosine and two glycine residues joined in sequence. It has a role as a metabolite.
The molecule CC[C@H](C)C[C@H](C)C(=O)C1=C(C(=CNC1=O)C2=CC(=C(C=C2)O)O)O is 2-Pyridone carrying as substituents a branched dimethylhexanoyl group, a hydroxy group and a 3,4-dihydroxyphenyl group at C-3, -4 and -5 respectively. Secondary metabolite produced by Aspergillus spp. It has a role as a fungal metabolite. It is a pyridone and a polyketide.
The molecule [H][C@]1(O[C@@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO [H][C@]1(O[C@@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO is A trisaccharide consisting of D-mannose at the reducing end having a beta-D-galactofuranosyl-(1->6)-alpha-D-mannosyl moiety attached at the 6-position. It has the role of carbohydrate allergen . It is also related to or classified as trisaccharide .
The molecule N1(C([C@](C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4 N1(C([C@](C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4 is A 5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione that is the (inactive) (R)-enantiomer of famoxadone. It is also related to or classified as 5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione  .
The molecule C([C@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O)O is the D-enantiomer of mannonate. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-mannonic acid.
The molecule CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O is A purine ribonucleoside 5'-diphosphate that is ATP substituted at position N-6 by a dimethylallyl (isopentenyl) group. Its functional parent is ATP . It is a conjugate acid of N(6)-(dimethylallyl)adenosine 5'-triphosphate(4-) . It is also related to or classified as purine ribonucleoside 5'-triphosphate , adenosine 5'-phosphate .
The molecule C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)N)C)CC(=O)O)(C)CCC(=O)O)/C)CCC(=O)O)(C)C)CCC(=O)O)(C)CC(=O)N.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co+3] is a cobalt corrinoid that is cob(III)yrinic acid a,c-diamide having a 5'-adenosyl group attached to the central cobalt atom. It has a role as a mouse metabolite. It derives from a cob(III)yrinic acid a,c diamide. It is a conjugate acid of an adenosylcob(III)yrinate a,c-diamide(4-).
The molecule COC(=O)C/C(=C\\C(=O)O)/C(=O)O is the 2-(methoxycarbonylmethyl) derivative of fumaric acid. It is a dicarboxylic acid and a methyl ester. It derives from a fumaric acid. It is a conjugate acid of a (2E)-2-(methoxycarbonylmethyl)but-2-enedioate(2-).
The molecule c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)-c1ncc(o1)-c1ccccc1 c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)-c1ncc(o1)-c1ccccc1 is POPOP. It has the role of fluorochrome . It is also related to or classified as 1,3-oxazoles .
The molecule CN1[C@@H](C[C@H](C1=O)O)C2=CN=CC=C2 is an N-alkylpyrrolidine that is cotinine substituted at position C-3 by a hydroxy group (the 3R,5S-diastereomer). It is a N-alkylpyrrolidine, a member of pyridines, a pyrrolidine alkaloid and a member of pyrrolidin-2-ones. It derives from a (-)-cotinine.
The molecule CC(=O)OC[C@H]1O[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]4[C@H](O)[C@@H](O)O[C@H](CO)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O CC(=O)OC[C@H]1O[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]4[C@H](O)[C@@H](O)O[C@H](CO)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O is A heptasaccharide derivative in which a backbone of one glucuronic acid, one 6-O-acetyl and three mannose residues is branched at each of the two non-terminal mannoses with a xylose residue, linked alpha(1->2). It is also related to or classified as heptasaccharide derivative .
The molecule COc1cc(OC)c(\C=C/C)cc1OC COc1cc(OC)c(\C=C/C)cc1OC is the cis-isomer of asarone. It has the role of GABA modulator . It is also related to or classified as asarone  .
The molecule CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O is A purine ribonucleoside 5'-diphosphate that is ADP substituted at position N-6 by a dimethylallyl (isopentenyl) group. Its functional parent is ADP . It is a conjugate acid of N(6)-(dimethylallyl)adenosine 5'-diphosphate(3-) . It is also related to or classified as purine ribonucleoside 5'-diphosphate , adenosine 5'-phosphate .
The molecule C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO is a dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and hydroxylamine. A histone deacetylase inhibitor, it is marketed under the name Zolinza for the treatment of cutaneous T cell lymphoma (CTCL). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a hydroxamic acid and a dicarboxylic acid diamide. It derives from a suberic acid, a hydroxylamine and an aniline.
The molecule CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=O)/C)/C is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 10'-position. It is an enal and an apo carotenoid.
The molecule OC(=O)c1ccc([Hg]Cl)cc1 OC(=O)c1ccc([Hg]Cl)cc1 is p-chloromercuribenzoic acid. Its functional parent is benzoic acid . It is also related to or classified as chlorine molecular entity , mercuribenzoic acid .
The molecule [H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H](CO)[C@]3([H])O[C@@H](O[C@H](CO)[C@]4([H])O[C@@H](OC[C@H]5OC(O)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO [H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H](CO)[C@]3([H])O[C@@H](O[C@H](CO)[C@]4([H])O[C@@H](OC[C@H]5OC(O)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO is A pentasaccharide composed of four (1->5)-linked beta-D-galactofuranose units, which are joined (1->6)-linkage to a D-mannopyranose at the reducing end. It has the role of carbohydrate allergen . It is also related to or classified as pentasaccharide .
The molecule O1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O[C@H]2C)O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]1CO O1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O[C@H]2C)O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]1CO is an aminotrisaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-beta-D-glucopyranosyl and alpha-L-fucopyranosyl residues joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is beta-D-Galp-(1->3)-beta-D-GlcpNAc . It is also related to or classified as acetamides , amino trisaccharide .
The molecule CC(=O)C(=O)[C@@H](O)COP([O-])([O-])=O CC(=O)C(=O)[C@@H](O)COP([O-])([O-])=O is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of (S)-4-hydroxy-2,3-pentanedione-5-yl phosphate. Major structure at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule C1=CC=C(C=C1)[N+]2=CC(=S)ON2 is a member of the class of oxadiazoles that is 1,2,3-oxadiazole carrying phenyl and thioxo substituents at positions 3 and 5 respectively. It is an organic cation, an oxadiazole and a thiocarbonyl compound.
The molecule CC(C)CC(C(=O)[O-])O is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxy-4-methylvaleric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite. It is a 2-hydroxy fatty acid anion and a methyl-branched fatty acid anion. It derives from a valeric acid. It is a conjugate base of a 2-hydroxy-4-methylvaleric acid.
The molecule C1CN([C@@H]1C(=O)O)C[C@@H]([C@@H](C(=O)O)NCC[C@@H](C(=O)O)O)O is an azetidinecarboxylic acid that is the parent of the class of mugineic acids. It is a conjugate acid of a mugineate(2-) and a mugineate(1-).
The molecule [H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO [H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO is A tetrasaccharide consisting of two (1->5)-linked beta-D-galactofuranose units, which are in turn linked (1->6) to alpha-D-mannopyranosyl-(1->6)-D-mannopyranose. It has the role of carbohydrate allergen . It is also related to or classified as tetrasaccharide  .
The molecule C=1(C2=C(C=C(C1)O)C=C3C(=C2O)C(C4(C(C3)(CC(=C(C4=O)C(C)=O)[O-])O)O)=O)O C=1(C2=C(C=C(C1)O)C=C3C(=C2O)C(C4(C(C3)(CC(=C(C4=O)C(C)=O)[O-])O)O)=O)O is 3-acetyl-4a,6,7,9,12a-pentahydroxy-4,5-dioxo-1,4,4a,5,12,12a-hexahydrotetracen-2-olate. Its functional parent is TAN-1612(1-) . It is also related to or classified as organic molecular entity .
The molecule [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(NC[C@@H](CO)C[C@@H]5O)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2 [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(NC[C@@H](CO)C[C@@H]5O)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2 is A sapogenin that is spirosolane substituted by hydroxy groups at positions 3, 23 and 27 (the 3beta,5alpha,22alpha,23S,25S stereoisomer). It has the role of metabolite . It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor . It is also related to or classified as sapogenin  .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as azaspiro compound , oxaspiro compound .
The molecule CCCCCCC(CCCCCCCCCCC(=O)O)OP(=O)(O)O is a carboxyalkyl phosphate that is octadecanoic acid carrying a phosphonooxy substituent at position 12. It derives from an octadecanoic acid. It is a conjugate acid of a 12-(phosphonooxy)octadecanoate(3-).
The molecule CCCCC/C=C\\[C@H](/C=C\\CCCCCCCC(=O)O)OO is a linoleic acid hydroperoxide in which the hydroperoxy substituent is located at position 11R. It is a conjugate acid of an (11R)-11-hydroperoxylinoleate. It is an enantiomer of an (11S)-11-hydroperoxylinoleic acid.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[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)NC(=O)C)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O)O)NC(=O)C)O is an amino heptasaccharide consisting of two N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose disaccharide units linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. The anomer of beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc in which the configuration at the anomeric centre of the reducing-end N-acetyl-D-glucosamine residue is beta. It has a role as an epitope.
The molecule CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH3+])C([O-])=O CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH3+])C([O-])=O is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of S-[(2E,6E)]-farnesyl-L-cysteine; major species at pH 7.3. It is also related to or classified as S-polyprenyl-L-cysteine zwitterion , amino-acid zwitterion .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O)CO)O)O)CO)O)O is an amino heptasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It is a glucosamine oligosaccharide and an amino heptasaccharide.
The molecule CC(C)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O CC(C)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O is an N-acyl-L-amino acid that is the N-indole-3-acetyl derivative of L-leucine. It is also related to or classified as N-(indole-3-acetyl)leucine  . It is also related to or classified as N-acyl-L-amino acid , L-leucine derivative .
The molecule C(CCCC=O)CCCC(=O)O is a medium-chain oxo-fatty acid that is the 9-oxo derivative of nonanoic acid. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an aldehydic acid, an omega-oxo fatty acid and a medium-chain fatty acid. It derives from a nonanoic acid. It is a conjugate acid of a 9-oxononanoate.
The molecule C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)COS(=O)(=O)O)O)O)O)OS(=O)(=O)O is a glycosylglucose derivative that consists of 6-sulfated beta-D-glucose having a 6-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and a glycosylglucose derivative.
The molecule O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C=C(OC)C=C3C2)CC(O)CC(O)CC(O)C O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C=C(OC)C=C3C2)CC(O)CC(O)CC(O)C is Monapinone D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule CCCCCCCCCCCCCCCCCC[C@@H](C)\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCC[C@@H](C)\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4R)-2,4-dimethyldocos-2-enoic acid. Its functional parent is alpha,alpha-trehalose . It is also related to or classified as sulfoglycolipid , polyacyl alpha,alpha-trehalose derivative .
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO is A glucotetraose consisting of three alpha-D-glucopyranosyl residues and a beta-D-glucopyransyl residue joined in sequence by (1->6) glycosidic bonds. Its functional parent is alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-alpha-D-Glcp . Its functional parent is alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-beta-D-Glcp . It is also related to or classified as glucotetraose .
The molecule CC(C)OC1=C(C=CC(=C1)CC=C)O is a phenylpropanoid that is an analogue of eugenol in which an isopropoxy group replaces the methoxy group. It derives from a catechol.
The molecule CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C is an amino acid amide in which 2-[ethyl(propyl)amino]butanoic acid  and 2,6-dimethylaniline have combined to form the amide bond. Used as a local anaesthetic (amide caine), it has rapid onset and long action properties, similar to bupivacaine, and is given by injection during surgical procedures and during labour and delivery. It has the role of local anaesthetic . It is also related to or classified as amino acid amide .
The molecule C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O is an N-acyl-L-amino acid that is the N-indole-3-acetyl derivative of L-alanine.  It is also related to or classified as N-acyl-L-alanine  . It is also related to or classified as indoleacetic acid amide conjugate .
The molecule C(C[C@H](C(=O)[O-])[NH3+])C[NH+]=C(N)N is the D-enantiomer of argininium(1+). It has a role as a human metabolite. It is a conjugate base of a D-argininium(2+). It is a conjugate acid of a D-arginine. It is an enantiomer of a L-argininium(1+).
The molecule C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(=C3O)CC4=CC=C(C=C4)OS(=O)(=O)O)C5=CC=C(C=C5)OS(=O)(=O)O is an aryl sulfate and an imidazopyrazine. It has a role as a luciferin. It derives from an Oplophorus luciferin. It is a conjugate acid of a Watasenia luciferin(2-). It derives from a hydride of an imidazo[1,2-a]pyrazine.
The molecule CCCCCCCCCCCCCCCCCC[C@H](C)\C=C(/C)C(=O)O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(O)(=O)=O CCCCCCCCCCCCCCCCCC[C@H](C)\C=C(/C)C(=O)O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(O)(=O)=O is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with (2E,4S)-2,4-dimethyldocos-2-enoic acid, and at the 3-position with palmitoic acid. Its functional parent is alpha,alpha-trehalose . It is also related to or classified as sulfoglycolipid , polyacyl alpha,alpha-trehalose derivative .
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O is A linear amino trisaccharide comprising alpha-neuraminyl, N-acetyl-beta-D-galactosaminyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->6) and (1->4). It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino trisaccharide .
The molecule CC(=C)[C@@H]1CCC(C=C1)(C)OO is (4R)-Limonene hydroperoxide where the hydroperoxy group is located at position 1 of the limonene skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of (4R)-limonene. It has a role as an allergen.
The molecule C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl is a monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position. It has a role as a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen and a non-steroidal anti-inflammatory drug. It is a secondary amino compound, an amino acid, a dichlorobenzene, an aromatic amine and a monocarboxylic acid. It derives from a phenylacetic acid and a diphenylamine. It is a conjugate acid of a diclofenac(1-).
The molecule C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)/CO is a purine ribonucleoside 5'-diphosphate that is ADP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has a role as a plant metabolite. It is a N-glycosylzeatin, an adenosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It derives from an ADP. It is a conjugate acid of a 9-ribosyl-trans-zeatin 5'-diphosphate(3-).
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(\C)=C\[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(O)(=O)=O CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(\C)=C\[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(O)(=O)=O is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with tetracosanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. Its functional parent is alpha,alpha-trehalose . It is also related to or classified as sulfoglycolipid , polyacyl alpha,alpha-trehalose derivative .
The molecule C(\CCCCCCCC(=O)O)=C\CCCCCCCC(=O)[H] C(\CCCCCCCC(=O)O)=C\CCCCCCCC(=O)[H] is A monounsaturated fatty acid that is oleic acid in which the terminal methyl group has been oxidised to the corresponding aldehyde. Its functional parent is oleic acid . It is also related to or classified as monounsaturated fatty acid , omega-oxo fatty acid .
The molecule OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O is an oxonium betaine that is the conjugate base of cyanin, arising from regioselective deprotonation of the 7-hydroxy group. Major structure at pH 7.3. Its functional parent is cyanidin cation . It is also related to or classified as oxonium betaine .
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4 C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4 is 1-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C/C(=C\\C(=O)O)/C(=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 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 a role as a human metabolite. It derives from a mesaconic acid. It is a conjugate acid of a mesaconyl-CoA(5-).
The molecule C1=CC2=C(C=C1Cl)NC(=CC2=O)C(=O)O is a quinolinemonocarboxylic acid that is quinaldic acid which is substituted by a hydroxy group at position 4 and by a chlorine at position 7. It is a potent NMDA glutamate receptor antagonist which antagonizes the strychnine-insensitive glycine site of the NMDA receptor. It also prevents neurodegeneration produced by quinolinic acid. It has a role as a neuroprotective agent and a NMDA receptor antagonist. It is an organochlorine compound and a quinolinemonocarboxylic acid.
The molecule N[C@@H](CC1=CC=C(F)C=C1)C(O)=O N[C@@H](CC1=CC=C(F)C=C1)C(O)=O is A L-phenylalanine derivative that is L-phenylalanine in which the hydrogen at position 4 on the benzene ring is replaced by a fluoro group.  It is also related to or classified as 4-fluorophenylalanine  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-phenylalanine derivative .