mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)OC1=CC=C(C=C1)C(=O)NCCC2=CC=CC=C2</smiles> is acetic acid [4-[oxo-(2-phenylethylamino)methyl]phenyl] ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C/C(=C\\C=C\\C(C)(C)O)/C=C/C(=O)/C(=C/1\\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)[O-])OC(=O)C)C)C)/C</smiles> is a dioxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid A. It is a conjugate base of a globostellatic acid A.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)NCCO</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 8,9-double bond of anandamide. It has a role as a human xenobiotic metabolite. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine, an endocannabinoid and an epoxide. It derives from an anandamide and an 8,9-EET.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC2=CC=CC=C2)CCC(=O)NCCC3=CC=CC=C3</smiles> is 3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is A mannotriose consisting of an alpha-D-mannopyranose residue and two beta-D-mannopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. Its functional parent is beta-D-Manp-(1->2)-beta-D-Manp. Its functional parent is alpha-D-Manp-(1->3)-beta-D-Manp. It is also related to or classified as mannotriose.
The molecule <smiles>O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)[C@H]3O)CO</smiles> is an amino tetrasaccharide consisting that is alpha-L-fucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose in which the 2-acetaminoglucopyranose moiety has been glycosylated at position 3 by an alpha-L-fucopyranosyl group. Its functional parent is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a lysophosphatidylinositol 18:1(1-) obtained by deprotonation of the phosphate OH group of 1-oleoyl-sn-glycero-3-phospho-D-myo-inositol; major species at pH 7.3. It is a lysophosphatidylinositol 18:1(1-) and a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-oleoyl-sn-glycero-3-phospho-D-myo-inositol.
The molecule <smiles>O1C(C2=C(C1)C3[C@](CC2)(C4=C(C(=C(C=C4O)C(C)C)O)C(C3)=O)C)=O</smiles> is A tetracyclic diterpenoid with formula C20H22O5, originally isolated from the dried root outer bark of Tripterygium hypoglaucum. It has the role of plant metabolite.  It is also related to or classified as gamma-lactone . It is also related to or classified as benzenediols, cyclic ketone, tetracyclic diterpenoid.
The molecule <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)CCC(CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C)=O</smiles> is an alpha-D-glucoside that is (27R)-1,27-dihydroxyoctacosan-3-one on which the hydroxyl hydrogen at position 1 has been replaced by an alpha-D-glucosyl residue. It has the role of marine metabolite. It is also related to or classified as ketone . It is also related to or classified as alpha-D-glucoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O</smiles> is a kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a kaempferol O-glucuronide and a trihydroxyflavone.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[N+]1=C2C=CC=C(C2=NC3=CC=CC=C31)O</smiles> is an organic cation resulting from the protonation of pyocyanin. It is a member of phenazines and an organic cation. It is a conjugate acid of a pyocyanine.
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C=O)(C)C(=O)O</smiles> is a C20-gibberellin that is gibberellin A12 in which the carboxy group at position 10 has been reduced to the corresponding aldehyde. It is a C20-gibberellin and an aldehyde. It derives from a gibberellin A12. It is a conjugate acid of a gibberellin A12 aldehyde(1-).
The molecule <smiles>C1CC(=CC(=O)C1)NC2=CC=CC=C2C#N</smiles> is 2-[(3-oxo-1-cyclohexenyl)amino]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>CC1=CC=C(C=C1)N2C(=O)C3C4C=CC(C3C2=O)(O4)CNC(=S)N5CCN(CC5)C6=CC=CC=C6</smiles> is N-[[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl]methyl]-4-phenyl-1-piperazinecarbothioamide. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1(C=CC2=C(C=CC(=C2O1)C3COC4=C(C3=O)C=CC(=C4)O)O)C</smiles> is a hydroxyisoflavanone that is 2,3-dihydro-2'H,4H-3,8'-bichromen-4-one substituted by hydroxy groups at positions 5' and 7 and geminal methyl groups at position 2'. Isolated from the roots of Erythrina lysistemon, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a polyphenol and a hydroxyisoflavanone.
The molecule <smiles>COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC</smiles> is A monomethoxybenzene compound having a 3-methoxypropoxy group at the 2-position and a multi-substituted branched alkyl substituent at the 4-position. It has the role of antihypertensive agent.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>O([C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO)CCC(CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C)=O</smiles> is an alpha-D-glucoside that is (27R)-1,27-dihydroxyoctacosan-3-one on which the hydroxyl hydrogen at position 1 has been replaced by an alpha-D-mannosyl residue. It has the role of marine metabolite. It is also related to or classified as ketone . It is also related to or classified as alpha-D-mannoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O)O)O)O)O)O)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and beta-D-mannopyranose residues joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-alpha-D-Manp and an alpha-D-Manp-(1->6)-beta-D-Manp.
The molecule <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O)CO</smiles> is A trisaccharide consisting of beta-D-galactopyranose, beta-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic linkages. Its functional parent is alpha-lactose. It is also related to or classified as trisaccharide.
The molecule <smiles>CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O</smiles> is a tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as a 2-hydroxypropyl group at position 10. It is a conjugate acid of a HP-DO3A(3-). It derives from a hydride of a 1,4,7,10-tetraazacyclododecane.
The molecule <smiles>O1C(C2=CC=3OCOC3C(OC)=C2)=C(OC)C(=O)C4=C1C=C(OC)C=C4</smiles> is Kanugin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CN)O)O)N)O)O)N</smiles> is a tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine C. It is a conjugate base of a neomycin C(6+).
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of alpha-D-glucopyranose, beta-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->6) glycosidic bonds. Its functional parent is gentiobiose. It is also related to or classified as glucotriose.
The molecule <smiles>CN(C)C=C1C(=O)OC(=N1)C2=CC3=C(C=C2)OCO3</smiles> is 2-(1,3-benzodioxol-5-yl)-4-(dimethylaminomethylidene)-5-oxazolone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[Se]CC[C@@H](C(=O)O)N</smiles> is the L-enantiomer of selenomethionine. It is an enantiomer of a D-selenomethionine. It is a tautomer of a L-selenomethionine zwitterion.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O)OP(=O)(O)O</smiles> is an aldooctose phosphate that is the 4-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.
The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)C(OC[C@H]2O)O</smiles> is A disaccharide that is D-xylopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside. Its functional parent is D-xylopyranose. It is also related to or classified as beta-D-galactoside .  It is also related to or classified as glycoside . It is also related to or classified as glycosylxylose.
The molecule <smiles>C[C@H]1C[C@@H]2CCCCCCCC3=CC=C([C@H]2[C@]4(O1)[C@H](CC(=N4)C5=CC=CN5)OC)N3</smiles> is a macrocycle isolated from a marine sediment-derived actinomycete, Streptomyces sp. A stereoisomer of marineosin A, it exhibits cytotoxicity against colon tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is an azaspiro compound, an ether, a macrocycle, an oxaspiro compound and a member of pyrroles.
The molecule <smiles>CC1=NC=C(C(=N1)N)C[NH3+]</smiles> is the ammonium ion formed from 4-amino-5-aminomethyl-2-methylpyrimidine by protonation of the primary amino group; principle microspecies at pH 7.3. It is a conjugate acid of a 4-amino-5-aminomethyl-2-methylpyrimidine.
The molecule <smiles>COc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1</smiles> is A tetramethoxyflavone that is the tetra-O-methyl derivative of  scutellarein. It has the role of antimutagen. It has the role of plant metabolite. Its functional parent is scutellarein. It is also related to or classified as tetramethoxyflavone.
The molecule <smiles>C1=CC(=C(C(=C1)O)C(=O)O)O</smiles> is a dihydroxybenzoic acid having the two hydroxy groups at the C-2 and C-6 positions. It has a role as a metabolite. It is a conjugate acid of a 2,6-dihydroxybenzoate.
The molecule <smiles>CC1=CC(=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2Cl)O</smiles> is 2-hydroxy-4-methylbenzoic acid [2-(2-chloroanilino)-2-oxoethyl] ester. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C[C@]12CC[C@H]([C@H]([C@@H]1CCC2=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)([O-])[O-])O)O</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a marine metabolite and a human metabolite. It is a fatty amide and a N-acylglycine 16:0. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoylglycinate.
The molecule <smiles>CC1=CC=C(C=C1)NC(=O)COC2=C(C=C(C=C2)C=NNC(=O)C3=CN=CC=C3)OC</smiles> is N-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>CC1(CC2=C(CO1)SC3=NC(=NC(=C23)N)SCCN(C)C)C</smiles> is 2-[2-(dimethylamino)ethylthio]-6,6-dimethyl-5,8-dihydropyrano[4,5]thieno[1,2-c]pyrimidin-4-amine. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)C(=O)O</smiles> is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a member of phenols, a member of benzoic acids, a primary alcohol and a secondary alcohol.
The molecule <smiles>CC12C=C(C(=O)C(=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)OC</smiles> is an organic heterotricyclic compound that is 2,4a-dihydro-6H-benzo[c]chromen-6-one substituted by hydroxy groups at positions 1 and 7, an oxo group at position 2, methoxy groups at positions 3 and 9, and a methyl group at position 4a. It is isolated from Hyalodendriella species. It has a role as an antifungal agent, a fungal metabolite and an antimicrobial agent. It is a delta-lactone, an aromatic ether, an organic heterotricyclic compound, an organic hydroxy compound, an enol ether, an enol and a benzochromene. It derives from a 6H-dibenzo[b,d]pyran-6-one.
The molecule <smiles>O=C(OC[C@H](O)[C@@H](O)CO)C1=C(O)C=C(C)C=C1O</smiles> is Roccellatol. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)CO</smiles> is A trisaccharide consisting of beta-D-galactopyranose, alpha-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. Its functional parent is alpha-D-Galp-(1->4)-beta-D-Glcp. Its functional parent is beta-D-Galp-(1->4)-alpha-D-Galp. It is also related to or classified as trisaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>CC(C)CCO</smiles> is an primary alcohol that is butan-1-ol in which a hydrogen at position 3 has been replaced by a methyl group. It has a role as a xenobiotic metabolite, a Saccharomyces cerevisiae metabolite and an antifungal agent. It is a primary alcohol, a volatile organic compound and an alkyl alcohol. It derives from a hydride of an isopentane.
The molecule <smiles>O=C(O)[C@H](CC1=CC=CC=C1)CC(=O)[C@@H](C(=O)[C@@H](N=C(N)N)CCCN=C(N)N)CC2=CC=CC=C2</smiles> is Ketomemicin B3. It is also related to or classified as benzenes, organic amino compound.
The molecule <smiles>C1=C(C=C(C(=C1O)[O-])O)C2=C(C=C3C(=CC(=O)C=C3O2)O)O</smiles> is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of delphinidin; major species at pH 7.3. It has a role as an antineoplastic agent, a biological pigment and a plant metabolite. It is a conjugate base of a delphinidin.
The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(O)=O)C(O)=O</smiles> is (7R)-7-(4-carboxybutanamido)cephalosporanic acid. Its functional parent is cephalosporanic acid. It is a conjugate acid of (7R)-7-(4-carboxylatobutanamido)cephalosporanate. It is also related to or classified as cephalosporin .
The molecule <smiles>C[NH+]1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3</smiles> is an ammonium ion that is the conjugate acid of atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate.
The molecule <smiles>O1N=C(CC1(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O</smiles> is an isoxazoline that is 4,5-dihydro-1,2-oxazole-3-carboxylic acid in which both of the hydrogens at position 5 have been replaced by phenyl groups. It is used (particularly as its ethyl ester, known as isoxadifen-ethyl, as a herbicide safener, especially in conjunction with the herbicides fenoxaprop-P-ethyl and iodosulfuron-methyl-sodium. It has the role of herbicide safener. It is also related to or classified as monocarboxylic acid, isoxazoline.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->3)-D-Galp. Its functional parent is beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CC(C)C1=CC(=CC(=C1NC(=S)NC(C)(C)C)C(C)C)OC2=CC=CC=C2</smiles> is an aromatic ether that is 1,3-diisopropyl-5-phenoxybenzene in which the hydrogen atom at position 2 is substituted by a (tert-butylcarbamothioyl)nitrilo group. An agricultural proinsecticide which is used to control mites, aphids and whitefly in cotton. It has a role as an oxidative phosphorylation inhibitor and a proinsecticide. It is a thiourea acaricide, a thiourea insecticide and an aromatic ether. It derives from a diphenyl ether.
The molecule <smiles>CCN1C(=CC=NC1=O)N</smiles> is a pyrimidone that is cytosine substituted by an ethyl group at position 3. It has a role as a metabolite. It is an aminopyrimidine and a pyrimidone. It derives from a cytosine.
The molecule <smiles>CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)N(C)CC2=CC=CC=C2</smiles> is (2S)-2-[[[5-[[methyl-(phenylmethyl)amino]-oxomethyl]-1H-imidazol-4-yl]-oxomethyl]amino]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]hexanoic acid tert-butyl ester. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as tert-butyl ester .
The molecule <smiles>CC1=CC(=C(C2=C1C(=O)C3=C(C(=C(C(=C3O2)Cl)O)Cl)O)Cl)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6, chloro groups at positions 2, 4 and 5 and a methyl group at position 8. It has been isolated from the lichen, Lecanora iseana. It has a role as a lichen metabolite. It is a member of xanthones, a polyphenol and an organochlorine compound.
The molecule <smiles>CC(CO)C(=O)[O-]</smiles> is a hydroxy monocarboxylic acid anion. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-hydroxyisobutyric acid.
The molecule <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=CC=CC=C4)N(C3=O)C)C)=CC=C1</smiles> is Thaxtomin B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of both phosphate OH groups of D-fructose 6-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a keto-D-fructose 6-phosphate.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N</smiles> <smile>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N</smiles> is an aminoglycoside sulfate salt resulting from the reaction of ribostamycin  with sulfuric acid. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of antibacterial drug. It is also related to or classified as aminoglycoside sulfate salt, aminoglycoside.
The molecule <smiles>C1=CC(=CC=C1CC(=O)[O-])O</smiles> is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxyphenylacetic acid. It has a role as a human metabolite, a fungal metabolite and a plant metabolite. It derives from an acetate. It is a conjugate base of a 4-hydroxyphenylacetic acid.
The molecule <smiles>C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)[O-])(C)CC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-].[Ni]</smiles> is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of nickel-sirohydrochlorin; major species at pH 7.3. It is a conjugate base of a nickel-sirohydrochlorin.
The molecule <smiles>O1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C1</smiles> is an L-lysopyranose in which the anomeric centre has alpha- configuration. It is also related to or classified as L-lyxopyranose .
The molecule <smiles>O1N=C(CC1(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC</smiles> is an isoxazoline that is the ethyl ester of isoxadifen. It is used as a herbicide safener, especially in conjunction with the herbicides fenoxaprop-P-ethyl and iodosulfuron-methyl-sodium. It is not approved for use within the European Union. It has the role of herbicide safener. It has the role of agrochemical. Its functional parent is isoxadifen. It is also related to or classified as ethyl ester . It is also related to or classified as isoxazoline.
The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)C(OC[C@H]2O)O</smiles> is A disaccharide consisting of alpha-D-glucopyranose and D-arabinopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is alpha-D-glucose. Its functional parent is D-arabinopyranose. It is also related to or classified as glycosylarabinose.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide comprising a linear tetrasaccharide unit of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked in a (1->4), (1->6 and (1->4) sequence, with an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl trisaccharide unit linked (1->3) to the galactose residue proximal to the reducing end. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>C[C@H]1C=C[C@@H](O1)[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety. It has a role as an antimicrobial agent, a bacterial metabolite and an antibacterial agent. It is a dihydrofuran and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC1=C(C(=O)C2=C([C@]3([C@@H]4[C@@H](N4C)CN3C2=C1[O-])O)COC(=O)N)O</smiles> is an organic anion obtained by removal of the acidic proton from position 8 of 7-demethylmitomycin B. It is a conjugate base of a 7-demethylmitomycin B. It is a conjugate acid of a 7-demethylmitomycin B(2-).