mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A twelve-membered branched glucosamine oligosaccharide made up from three alpha-D-glucose residues, one alpha-D-glucosamine residue, one alpha-D-galactose residue, three L-alpha-D-Hep residues (two of which are monophosphorylated), two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). Corresponds to the dodecasaccharide of E. coli R2 lipopolysaccharide (LPS). It is also related to or classified as oligosaccharide phosphate, glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>COC(=O)CCC/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCCCO)OO</smiles> is a hydroperoxy fatty ester that is the methyl ester of 12-hydroperoxy-20-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It is a polyunsaturated fatty ester, a hydroperoxy fatty ester, a fatty acid methyl ester and an omega-hydroxy fatty ester.
The molecule <smiles>CCCCCCC(C/C=C\\CCCCCCCC(=O)O)O</smiles> is a hydroxy fatty acid that is (9Z)-octadec-9-enoic (oleic) acid carrying a hydroxy substituent at position 12. It is a hydroxy fatty acid, a long-chain fatty acid, a hydroxy monounsaturated fatty acid, a homoallylic alcohol and a secondary alcohol. It derives from an oleic acid. It is a conjugate acid of a (9Z)-12-hydroxyoctadec-9-enoate.
The molecule <smiles>O=C1[C@@]23C(=O)NC([C@@H]2C(C)=C([C@H]([C@@H]3C=CC[C@@H](CC(CC1)=O)C)O)C)CC=4C5=C(C=CC=C5)NC4</smiles> is Cytochalasin X. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>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</smiles> 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-beta-D-galactosamine. It is also related to or classified as amino trisaccharide.
The molecule <smiles>N1(C(C(C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4</smiles> is A member of the class of oxazolidinones that is 1,3-oxazolidine-2,4-dione in which the hydrogen attached to the nitrogen is substituted by a phenylamino group and the hydrogens at position 5 are substituted by methyl and 4-phenoxyphenyl groups. It is also related to or classified as carbohydrazide . It is also related to or classified as aromatic ether, oxazolidinone.
The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)N)N</smiles> is an amino acid amide resulting from the formal condensation of the carboxy group of L-glutamine with ammonia. It is an amino acid amide, a L-glutamine derivative and a dicarboxylic acid diamide.
The molecule <smiles>O=C(NCCC1=CC(O)=C(O)C=C1)CCCCCCCCCCCCCCCCC</smiles> is N-stearoyl dopamine. Its functional parent is dopamine. It is also related to or classified as carboxamide .
The molecule <smiles>O[C@@H](CC(=O)C([O-])=O)C([O-])=O</smiles> is an optically active form of 4-hydroxy-2-oxoglutarate(2-) having L-configuration. It is also related to or classified as 4-hydroxy-2-oxoglutarate(2-) .
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](C)O)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-beta-D-fucofuranose. It is a conjugate base of a dTDP-beta-D-fucofuranose.
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)O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O</smiles> is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-rhamnoosyl and beta-D-glucosyl residues all linked (1->4), to the galactosyl residue of which is attached a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit via a (1->3) linkage, while to the rhamnosyl residue is linked (1->3) an alpha-D-galactosyl residue, with all repeating units being linked (1->4). Desialylated capsular polysaccharide of Streptococcus suis serotype 2
The molecule <smiles>N[C@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> is A dipeptide consisting of a D-gamma-glutamyl residue attached to D-glutamic via a peptide linkage. It is a conjugate acid of D-gamma-glutamyl-D-glutamate(2-). It is also related to or classified as dipeptide .
The molecule <smiles>C/C/1=C\\[C@@H]([C@@H](CCC(=C)C(=O)CC1)C(=O)C)OC(=O)/C=C/C(C)(C)O</smiles> is a sesquiterpenoid that is a carboxylic ester obtained by the formal condensation of the 6-hydroxy group of cyclodec-4-en-1-one which is also substituted by an acetyl, a methyl and a methylidene group at positions 7, 4 and 10 respectively with the carboxy group of pent-2-enoic acid substituted with a hydroxy and a methyl group at position 4. It is an antiplasmodial drug isolated from a Caribbean gorgonian coral Eunicea sp. It has a role as a metabolite and an antiplasmodial drug. It is a cyclic ketone, a carboxylic ester, a tertiary alcohol and a sesquiterpenoid.
The molecule <smiles>CC(=O)N[C@@H](CCC[NH3+])CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=[NH+][C@H]3[C@H](N2)[C@@H](CNC3=O)O)CO)OC(=O)N)O</smiles> is the N(beta)-acetyl derivative of streptothricin F(3+); major microspecies at pH 7.3. It is a N-glycosyl compound and a member of acetamides. It derives from a streptothricin F(3+).
The molecule <smiles>O1[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H]1CO</smiles> is an amino trisaccharide consisting of an alpha-D-mannopyranosyl residue and two 2-acetamido-alpha-D-glucopyranosyl residues joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>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</smiles> 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 <smiles>C1=CC(=CC(=C1)C(=O)O)C2=CC(=CC=C2)NCCNC[C@@H](C3=CC(=CC=C3)Cl)O</smiles> 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 <smiles>[NH3+][C@H](CCC(=O)N[C@H](CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> 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 <smiles>C1=CC(=CC=C1C[C@@H](C(=O)NCC(=O)NCC(=O)O)N)O</smiles> is a tripeptide composed of one L-tyrosine and two glycine residues joined in sequence. It has a role as a metabolite.
The molecule <smiles>CC[C@H](C)C[C@H](C)C(=O)C1=C(C(=CNC1=O)C2=CC(=C(C=C2)O)O)O</smiles> 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 <smiles>[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</smiles> 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 <smiles>N1(C([C@](C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4</smiles> 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 <smiles>C([C@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O)O</smiles> 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 <smiles>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</smiles> 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 <smiles>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]</smiles> 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 <smiles>COC(=O)C/C(=C\\C(=O)O)/C(=O)O</smiles> 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 <smiles>c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)-c1ncc(o1)-c1ccccc1</smiles> is POPOP. It has the role of fluorochrome. It is also related to or classified as 1,3-oxazoles.
The molecule <smiles>CN1[C@@H](C[C@H](C1=O)O)C2=CN=CC=C2</smiles> 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 <smiles>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</smiles> 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 <smiles>COc1cc(OC)c(\C=C/C)cc1OC</smiles> is the cis-isomer of asarone. It has the role of GABA modulator. It is also related to or classified as asarone .
The molecule <smiles>CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> 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 <smiles>C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO</smiles> 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 <smiles>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</smiles> 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 <smiles>OC(=O)c1ccc([Hg]Cl)cc1</smiles> 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 <smiles>[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</smiles> 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 <smiles>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</smiles> 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 <smiles>CC(=O)C(=O)[C@@H](O)COP([O-])([O-])=O</smiles> 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 <smiles>C1=CC=C(C=C1)[N+]2=CC(=S)ON2</smiles> 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 <smiles>CC(C)CC(C(=O)[O-])O</smiles> 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 <smiles>C1CN([C@@H]1C(=O)O)C[C@@H]([C@@H](C(=O)O)NCC[C@@H](C(=O)O)O)O</smiles> 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 <smiles>[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</smiles> 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 <smiles>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</smiles> 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 <smiles>[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</smiles> 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 <smiles>CCCCCCC(CCCCCCCCCCC(=O)O)OP(=O)(O)O</smiles> 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 <smiles>CCCCC/C=C\\[C@H](/C=C\\CCCCCCCC(=O)O)OO</smiles> 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 <smiles>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</smiles> 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 <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH3+])C([O-])=O</smiles> 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 <smiles>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</smiles> 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 <smiles>CC(C)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O</smiles> 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 <smiles>C(CCCC=O)CCCC(=O)O</smiles> 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 <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)O)COS(=O)(=O)O)O)O)O)OS(=O)(=O)O</smiles> 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 <smiles>O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C=C(OC)C=C3C2)CC(O)CC(O)CC(O)C</smiles> is Monapinone D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>CC(C)OC1=C(C=CC(=C1)CC=C)O</smiles> 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 <smiles>CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C</smiles> 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 <smiles>C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O</smiles> 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 <smiles>C(C[C@H](C(=O)[O-])[NH3+])C[NH+]=C(N)N</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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.