mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C/C(=C/C=C(\\C(=O)O)/O)/C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@]2(CCC1=O)C</smiles> is a seco-androstane that is hexahydro-1H-indene-1,5(4H)-dione which is substituted at the 7a position by a methyl group and at the 4 position by a 1-carboxy-1-hydroxy-4-methyl-5-oxohepta-1,3-dien-7-yl group (the S,S,S-diastereoisomer). It is an enol, a 6-oxo monocarboxylic acid, a hydroxy monocarboxylic acid, a 2-hydroxy carboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a seco-androstane. It is a conjugate acid of a 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate.
The molecule <smiles>OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)C(O)C1O</smiles> is A beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp with a beta-configuration at the anomeric position. It has the role of epitope. It is also related to or classified as beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp .
The molecule <smiles>SC(S)=O</smiles> is carbonodithioic S,S-acid. It is also related to or classified as carbonodithioic acid, one-carbon compound.
The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)[O-])O)O</smiles> is a D-galactopyranuronate that has beta configuration at the anomeric centre. It is a conjugate base of a beta-D-galacturonic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[NH+]1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4</smiles> is an ammonium ion that is obtained by protonation of the pyrrolidine nitrogen of eletriptan. It is a conjugate acid of an eletriptan.
The molecule <smiles>C(CCC(C/C=C\C/C=C\CC)O)CCCCCC(=O)[O-]</smiles> is (12Z,15Z)-10-hydroxyoctadecadienoate. It is also related to or classified as octadecanoid anion, hydroxy fatty acid anion.
The molecule <smiles>C1CC1N</smiles> is a primary aliphatic amine that consists of cyclopropane bearing a single amino substituent. It has a role as a mouse metabolite.
The molecule <smiles>[C@H](C([O-])=O)(CC(=O)[O-])C(=O)C(=O)[O-]</smiles> is an oxalatosuccinate(3-) in which the carboxy group at position 2 adopts an S-configuration. It is also related to or classified as oxalatosuccinate(3-) .
The molecule <smiles>COc1cccc2C(=O)C3=C(OC(C)(C)CC3)C(=O)c12</smiles> is 9-Methoxy-alpha-lapachone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1=NC=C(C(=C1O)CN[C@H](C)C(=O)O)COP(=O)(O)O</smiles> is a D-alanine derivative arising from reductive N-alkylation of D-alanine by pyridoxal-5-phosphate. It has a role as an epitope. It is a D-alanine derivative, a D-alpha-amino acid, a monohydroxypyridine and a phosphate monoester. It derives from a pyridoxal. It is a conjugate acid of a N-(5'-phosphonatopyridoxyl)-D-alaninate(2-). It is an enantiomer of a N-(5'-phosphopyridoxyl)-L-alanine.
The molecule <smiles>CCCCCC(O)CCC(O)CCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 10,13-dihydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is octadecanoate. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion.
The molecule <smiles>C([C@H](C=O)O)C(=O)[O-]</smiles> is an aldehydic acid anion resulting from the deprotonation of the carboxy group of (R)-3-hydroxy-4-oxobutanoic acid. It is an oxo monocarboxylic acid anion and an aldehydic acid anion. It is a conjugate base of a (R)-3-hydroxy-4-oxobutanoic acid.
The molecule <smiles>CCOC1=CC=C(C=C1)NC(=O)C(=CC2=CC(=C(C=C2)N3CCCC3)C)C#N</smiles> is 2-cyano-N-(4-ethoxyphenyl)-3-[3-methyl-4-(1-pyrrolidinyl)phenyl]-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>C1=C[C@@H]([C@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)C4CC4)[C@@H](C)CO</smiles> is N-[[(4S,5R)-8-(3-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>ClC1=CC=C(C=C1)N2N=C(OCCNC=3N=CN=C4C=CC=CC43)C=C2</smiles> is A quinazoline that is substituted by a (2-{[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}ethyl)amino group at position 4. It is a fungicide developed by Jiangsu Yangnong Chemical Co. Ltd, China. It has the role of fungicide. It is also related to or classified as pyrazoles, aromatic amine, aromatic ether, quinazolines, secondary amino compound, monochlorobenzenes.
The molecule <smiles>C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N</smiles> is a sulfonamide that is benzene-1,3-disulfonamide in which the hydrogens at positions 4 and 5 are substituted by chlorine. An oral carbonic anhydrase inhibitor, it partially suppresses the secretion (inflow) of aqueous humor in the eye and so reduces intraocular pressure. It is used for the treatment of glaucoma. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antiglaucoma drug and an ophthalmology drug. It is a sulfonamide and a dichlorobenzene.
The molecule <smiles>COC1=C2C(=O)C3=C(OC2=CC(O)=C1CC=C(C)C)C=C(O)C1=C3CC(O1)C(C)(C)O</smiles> is cratoxylumxanthone D. It has the role of radical scavenger. It has the role of plant metabolite. It has the role of fungal metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as phenols . It is also related to or classified as aromatic ether, xanthones, olefinic compound.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1[NH2+][C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of validoxylamine A 7'-phosphate; major species at pH 7.3. It is a conjugate base of a validoxylamine A 7'-phosphate.
The molecule <smiles>C1=C[C@H]([C@@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#38. The conjugate base of oscr#38 and the major species at pH 7.3. It is a conjugate base of an oscr#38.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is 1-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-alanine with the alpha-amino group of L-lysine. It has a role as a marine metabolite.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC1=C2OC3=C(C=C(O)C=C3)C(=O)C2=C(O)C2=C1OC(C2)C(C)(C)O</smiles> is cratoxylumxanthone B. It has the role of animal metabolite. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as phenols . It is also related to or classified as organic heterotetracyclic compound, xanthones, olefinic compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)OP(=O)(O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)OP(=O)(O)OCCCN)CO)CO)CO)O)O</smiles> is an amino sugar phosphate that is 4-O-[4-O-(N-acetyl-alpha-D-glucosaminylphospho)-N-acetyl-alpha-D-glucosaminylphospho]-N-acetyl-alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of a 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(3-).
The molecule <smiles>OC(S)=O</smiles> is carbonothioic O,S-acid. It is also related to or classified as carbonothioic acid, one-carbon compound.
The molecule <smiles>O=C(NC(C(=O)OC)CSC(=O)CCCCCCCCCCCCCCC)C</smiles> is S-palmitoyl-N-acetylcysteine methyl ester.  It is also related to or classified as methyl ester . It is also related to or classified as alpha-amino acid ester . It is also related to or classified as thioester . It is also related to or classified as acetamides.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid and a hexadecanoic acid.
The molecule <smiles>[H][C@]12CC3=C(O[C@@]1(C)OC[C@@H]2C)C1=C(O[C@@]2(C)OC[C@H](C)[C@@]2([H])C1)C(=C3O)[C@@]1(C)C[C@@H](C)CO1</smiles> is A xyloketal with formula C26H36O6. It was initially isolated from the mangrove fungus Xylaria sp. from the South China sea coast. It is also related to or classified as xyloketal, organic hydroxy compound, organic heteropentacyclic compound.
The molecule <smiles>[89Y]</smiles> is the stable isotope of yttrium with relative atomic mass 88.905848, 100 atom percent natural abundance and nuclear spin 1/2.
The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H](/C(=C\\C[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)/C)OC(=O)C)OC(=O)C4=CC=CC=C4</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is an acetate ester, a benzoate ester and a lathyrane diterpenoid.
The molecule <smiles>[O-][N+](=O)c1ccc-2c(Cc3ccccc-23)c1</smiles> is A nitroarene that is  fluorene substituted by a nitro group at position 2. It has the role of mutagen. It has the role of carcinogenic agent. Its functional parent is fluorene. It is also related to or classified as nitroarene.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 4-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-hydroxyestrone 3-O-(beta-D-glucuronide).
The molecule <smiles>[H][C@@]12CC3=C(O[C@]1(C)OC[C@H]2C)C=CC(C(C)=O)=C3O</smiles> is A xyloketal with formula C15H18O4. It was initially isolated from the mangrove fungus Xylaria sp. from the South China sea coast. It is also related to or classified as xyloketal, organic heterotricyclic compound, organic hydroxy compound, methyl ketone.
The molecule <smiles>CC[C@H](C)NC1=C2C(=NC(=N1)N)N(C=N2)[C@@H]3C[C@@H](C=C3)CO</smiles> is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an (S)-sec-butylamino group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
The molecule <smiles>CC1=CSC(=N1)NC(=O)C2=CC(=CN=C2)Br</smiles> is 5-bromo-N-(4-methyl-2-thiazolyl)-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C[C@](O)(CC([O-])=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 oxoanion that results from the removal of all five protons from the phosphate and carboxylic acid groups of (3S)-3-hydroxy-3-methylglutaryl-CoA. It is also related to or classified as carboxylic acid anion . It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of a beta-D-galactopyranose residue and a 2-acetamido-2-deoxy-beta-D-galactopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-galactose. Its functional parent is N-acetyl-beta-D-galactosamine. It is also related to or classified as amino disaccharide, glycosylgalactose.
The molecule <smiles>[H]C1(C=C(Cl)Cl)C([H])(C(=O)OCC=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C</smiles> is cis-permethrin. It has the role of pyrethroid insecticide. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N</smiles> is an N,N-disubstituted benzenesulfonamide bearing an unsubstituted amino group at the 4-position, used for the treatment of HIV infection. A second-generation HIV protease inhibitor, darunavir was designed to form robust interactions with the protease enzyme from many strains of HIV, including those from treatment-experienced patients with multiple resistance mutations to other protease inhibitors. It has a role as a HIV protease inhibitor and an antiviral drug. It is a furofuran, a carbamate ester and a sulfonamide.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O</smiles> is a D-glucosamine whose structure comprises D-glucopyranose having an amino substituent at position 2. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-glucopyranose. It is a conjugate base of a 2-ammonio-2-deoxy-D-glucopyranose.
The molecule <smiles>[H][C@]12CC3=C(O)C4=C(O[C@@]5(C)OC[C@H](C)[C@@]5([H])C4)C=C3O[C@@]1(C)OC[C@@H]2C</smiles> is A xyloketal with formula C20H26O5. It was initially isolated from the mangrove fungus Xylaria sp. from the South China sea coast. It is also related to or classified as xyloketal, organic hydroxy compound, organic heteropentacyclic compound.
The molecule <smiles>C[C@@]12CCC[C@H]1[C@@H]3CCC4CC(CC[C@@]4([C@H]3CC2)C)OO</smiles> is an androstanoid that is androstane carrying a hyroperoxy substituent at position 3. It is a peroxol and an androstanoid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC([O-])=O</smiles> is conjugate base of calcitroic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> is N-[(2S,3S,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC(=CC=C5)F)O</smiles> is (3-fluorophenyl)-[(8R,9R,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=C([C@H]([C@@H]([C@H](C1=O)O)O)O)COP(=O)(O)O</smiles> is a hydroxyalkyl phosphate that is valienone carrying a single monophosphate substituent at position 7. It is a member of cyclohexenones, an enone, a triol and a hydroxyalkyl phosphate. It derives from a valienone.
The molecule <smiles>[H][C@]12CC3=C(O[C@@]1(C)OC[C@@H]2C)C1=C(O[C@@]2(C)OC[C@H](C)[C@@]2([H])C1)C1=C3O[C@@]2(C)OC[C@H](C)[C@@]2([H])C1</smiles> is A xyloketal with formula C27H36O6. It was initially isolated from the mangrove fungus Xylaria sp. from the South China sea coast. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as xyloketal, organic heteroheptacyclic compound.
The molecule <smiles>COC1=C(C=C2CN3CC[C@@]4([C@H]3CC(=O)C=C4)C2=C1)O</smiles> is an isoquinoline alkaloid that is 4,4a-dihydro-3H,6H-5,10b-ethanophenanthridin-3-one carrying additional hydroxy and methoxy substituents at positions 8 and 9 respectively (the 4aR,10bS-diastereomer). It has a role as a plant metabolite. It is an aromatic ether, a bridged compound, a cyclic ketone, an enone, an isoquinoline alkaloid, a member of phenols, a tertiary amino compound and an organic heterotetracyclic compound. It is a conjugate base of a (4aR,10bS)-noroxomaritidine(1+). It is an enantiomer of a (4aS,10bR)-noroxomaritidine.
The molecule <smiles>C1=C[C@@H]([C@@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCC(C)C([O-])=O</smiles> is 2-methylbutyrate. It is also related to or classified as short-chain fatty acid anion . It is also related to or classified as branched-chain saturated fatty acid anion.
The molecule <smiles>[H][C@]12C[C@H](O)C(C)(C)[C@@]3([H])[C@H](O)OC[C@@]13[C@]1([H])CC[C@@H]3C[C@@]1(C(=O)O2)C(=O)C3=C</smiles> is Enmein. It has the role of metabolite. It is also related to or classified as delta-lactone .
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F</smiles> is (6S,7S,8R)-7-[4-(1-cyclopentenyl)phenyl]-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[N+](C)(C)C)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of glycine betaine. It has a role as a bacterial metabolite. It is an acyl-CoA and a quaternary ammonium ion. It derives from a glycine betaine. It is a conjugate acid of a N,N,N-trimethylglycyl-CoA(3-).
The molecule <smiles>C1=CC=C(C=C1)OC2=CC=C(C=C2)Br</smiles> is an aromatic ether that is diphenyl ether substituted at position 4 by a bromo group. It is an aromatic ether and an organobromine compound. It derives from a diphenyl ether.
The molecule <smiles>CC(C)(O)CC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyisovaleric acid. It has the role of human metabolite. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)OCC(CO)O)O)O)O</smiles> is a 1-monoglyceride resulting from the condensation of the carboxy group of prostaglandin F2alpha with the 1-hydroxy group of glycerol. It has a role as a human metabolite. It is a 1-monoglyceride, an olefinic compound, a secondary alcohol, a prostaglandins Falpha and a pentol. It derives from a prostaglandin F2alpha.
The molecule <smiles>CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C</smiles> is a quassinoid isolated from Quassia amara and Quassia africana. It has been shown to exhibit antimalarial, cytotoxic and antiviral activities. It has a role as a metabolite, an antineoplastic agent, an antiviral agent and an antimalarial. It is a quassinoid, an organic heteropentacyclic compound, a delta-lactone, a cyclic ether, an enone, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone.
The molecule <smiles>COC1=C(CC=C(C)C)C(O)=C2C(=O)C3=C(OC2=C1)C=C(O)C(O)=C3CCC(C)(C)O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 6 and 7, 3-methylbut-2-en-1-yl group at position 2, methoxy group at position 3, and a 3-hydroxy-3-methylbutyl group at position 8. It is isolated from the stems of Cratoxylum cochinchinense and exhibits anticancer activity. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of apoptosis inducer. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as phenols . It is also related to or classified as aromatic ether, xanthones, olefinic compound.
The molecule <smiles>C[C@H]([C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Thr. Major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Thr.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is Cichoriin.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>COC(=O)C1=C(C=CC(=C1)NC(=O)C2=C(OC(=C2)C3=CC=C(C=C3)Cl)C(F)(F)F)N4CCOCC4</smiles> is 5-[[[5-(4-chlorophenyl)-2-(trifluoromethyl)-3-furanyl]-oxomethyl]amino]-2-(4-morpholinyl)benzoic acid methyl ester. It is also related to or classified as furans, aromatic amide.
The molecule <smiles>C1(C2=C(C=CC(=C2)C=3OC(=NN3)C)C)=CC=C(C=C1)C(=O)NC=4C=C(C=CC4)C#N</smiles> is A member of the class of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-4-carboxylic acid with the amino group of 3-cyanoaniline. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is also related to or classified as nitrile . It is also related to or classified as benzamides, biphenyls, 1,3,4-oxadiazoles.
The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCCC5</smiles> is (6S,7S,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@H]([C@@]3(C)CO)O)O)C</smiles> is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3, 19 and 23 respectively. It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a tetrol. It derives from a hydride of an oleanane.
The molecule <smiles>[H][C@]12CC3=C(O[C@@]1(C)OC[C@@H]2C)C1=C(O[C@@]2(C)OC[C@H](C)[C@@]2([H])C1)C=C3O</smiles> is A xyloketal with formula C20H26O5. It was initially isolated from the mangrove fungus Xylaria sp. from the South China sea coast. It has the role of antiatherosclerotic agent. It has the role of antihypertensive agent. It has the role of radical scavenger. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It is also related to or classified as xyloketal, organic hydroxy compound, organic heteropentacyclic compound.
The molecule <smiles>COC1=C(C=C(C=C1)C(=O)O)O</smiles> is a methoxybenzoic acid that is 4-methoxybenzoic acid bearing a hydroxy substituent at position 3. It has a role as an antibacterial agent and a plant metabolite. It is a methoxybenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-hydroxy-4-methoxybenzoate.