mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COc1cc(\C=C\C(=O)NCCCCNC(N)=N)ccc1O</smiles> is A member of the class of cinnamamides obtained by formal condensation of the carboxy group of ferulic acid with the amino group of agmatine. It has the role of antifungal agent. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It has the role of plant metabolite. Its functional parent is agmatine. Its functional parent is trans-ferulic acid. It is also related to or classified as alkaloid . It is also related to or classified as 4-hydroxy-3-methoxycinnamoylagmatine .
The molecule <smiles>C1CC(NC(=O)C1)C(=O)O</smiles> is a delta-lactam that is piperidine-2-carboxylic acid substituted at position 6 by an oxo group. It has a role as a bacterial metabolite. It is a delta-lactam and a monocarboxylic acid. It is a conjugate acid of a 6-ketopiperidine-2-carboxylate.
The molecule <smiles>C=1C=C(C=CC1OS([O-])(=O)=O)CC</smiles> is A phenyl sulfate oxoanion that is the conjugate base of 4-ethylphenyl sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has the role of uremic toxin. It has the role of human metabolite. It has the role of gut flora metabolite. It is also related to or classified as phenyl sulfate oxoanion .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OS(=O)(=O)O)O</smiles> is an amino disaccharide composed of 3-sulfated beta-D-galactose and N-acetyl-beta-D-glucosaminyl residues in beta-(1->3) linkage. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
The molecule <smiles>CN1C2=C(C=C1C(=O)N(C)C3CCCCC3)SC=C2</smiles> is N-cyclohexyl-N,4-dimethyl-5-thieno[3,2-b]pyrrolecarboxamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@]4(O[C@H]([C@]21[H])[C@](C[C@H]3C)(O4)C(C)=C)\C=C\C=C\CCCCCCCCC</smiles> is huratoxin. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)CC(=O)OO</smiles> is the peracid of isovaleric acid where the acidic -OH group has been replaced by an -OOH group. Its functional parent is isovaleric acid. It is also related to or classified as peroxy acid.
The molecule <smiles>CCC(C(=O)[O-])(C(=O)[O-])C(=O)[O-]</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the carboxy groups of 1,1,1-propanetricarboxylic acid. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>C\C=C\C(=O)C[N+](C)(C)C</smiles> is Crotono-betaine. It is also related to or classified as ketone . It is also related to or classified as organic amino compound.
The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)O)Br</smiles> is a bromo fatty acid that is hexadecanoic (palmitic) acid carrying a single bromo substituent at position 2. It has a role as a fatty acid oxidation inhibitor. It is a bromo fatty acid, a straight-chain fatty acid, a long-chain fatty acid and a 2-bromocarboxylic acid. It derives from a hexadecanoic acid.
The molecule <smiles>CN(C)CCN(C)C</smiles> is an ethylenediamine derivative in which each nitrogen carries two methyl substituents. It is widely employed both as a ligand for metal ions and as a catalyst in organic polymerisation. It has the role of catalyst. It has the role of chelator. It is also related to or classified as ethylenediamine derivative.
The molecule <smiles>O=C1C2=C(O)C3=C(C(C(=O)OC)C(O)(CC)CC3=O)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> is Maggiemycin. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>O=C1[C@H]2[C@@](OCC1)([C@@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@@H]([C@H]3O)C)C</smiles> is Zosteropenilline E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1[C@@H]([C@@H](C[C@@]2([C@]1([C@@H]3[C@@H](CC2)[C@]4(CC[C@@H]([C@]4(CC3)C)C5=COC(C=C5)=O)O)C=O)O)OC(=O)C)OC(=O)C</smiles> is (2beta,3beta,5beta)-2,3-diacetoxy-5,14-dihydroxy-19-oxobufa-20,22-dienolide. Its functional parent is bufanolide. It is also related to or classified as steroid lactone.
The molecule <smiles>F[Al-3](F)(F)(F)(F)F</smiles> is hexafluoroaluminate(3-). It is also related to or classified as aluminium coordination entity, perfluorometallate anion.
The molecule <smiles>CC(C)COC1=CC(=CC=C1)OCC(=O)NC2=CC=C(C=C2)OC</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 3-isobutoxyphenoxyacetic acid with the amino group of 4-methoxyaniline. It has a role as an antifungal agent and a glycerophosphoinositol synthesis inhibitor. It is a monocarboxylic acid amide, an aromatic ether and an aromatic amide. It derives from a phenylacetic acid.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OCCCCCCSSCCCCCCO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C)N)O)NC(=O)C)NC(=O)C)O)N</smiles> is an oligosaccharide derivative consisting of two 2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyloxy ((2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-galactosyl) monosaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.
The molecule <smiles>[NH3+]C(=C)C([O-])=O</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of 2-aminoacrylic acid. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC(C)CCCCCCCCCCCC(O)=O</smiles> is A branched-chain saturated fatty acid comprising tetradecanoic (myristic) acid substituted at position 13 by a methyl group. It is a conjugate acid of isopentadecanoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)O)[NH3+])=O</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of nocardicin G; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>ClC1=C(O)C(NC(=O)/C(=C/C(=C/[C@@H](CCCC)C)/C)/C)=CC(=C1/C=C/C=C/C=C/C(=O)N=C2C(=O)CCC2=O)O</smiles> is Chinikomycin B. It is also related to or classified as organohalogen compound . It is also related to or classified as benzenediols.
The molecule <smiles>CCOC(=O)C1=NOC(C1)(C2=CC=CC=C2)C3=CC=CC=C3</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 a role as a herbicide safener and an agrochemical. It is an ethyl ester and an isoxazoline. It derives from an isoxadifen.
The molecule <smiles>CCC/C=C/C(=O)OCC</smiles> is a fatty acid ethyl ester of 2-hexenoic acid. It has a role as a metabolite. It derives from a 2-hexenoic acid.
The molecule <smiles>[O-][Se]([O-])(=O)=O</smiles> is A divalent inorganic anion obtained by removal of both protons from selenic acid. It has the role of human metabolite. It is also related to or classified as selenium oxoanion, divalent inorganic anion.
The molecule <smiles>CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2=C(C3CCC(C3)C2=O)SC4=CC=CC=C4)Cl</smiles> is a carbobicyclic compound that is bicyclo[3.2.1]oct-3-en-2-one which is substituted at positions 3 and 4 by 2-chloro-4-(methylsulfonyl)benzoyl and phenylthio groups, respectively. It is a carbobicyclic compound, a cyclic ketone, an organic sulfide, a sulfone, a member of monochlorobenzenes and an aromatic ketone.
The molecule <smiles>C(CO)(CO)=O</smiles> is A ketotriose consisting of acetone bearing hydroxy substituents at positions 1 and 3. The simplest member of the class of ketoses and the parent of the class of glycerones. It has the role of metabolite. It has the role of antifungal agent. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as ketotriose .
The molecule <smiles>N[C@@H]1CCOC1=O</smiles> is the D-enantiomer of homoserine lactone. It is also related to or classified as homoserine lactone .
The molecule <smiles>N1=C(SC=C1C)C(C)C</smiles> is A 1,3-thiazole that is substituted at positions 2 and 4 by isopropyl and methyl groups, respectively. A fruit flavour intensifier, it has a peach flavour with distinct vegetable and tropical notes. Also used in apricot, nectarine, durian, mango, pear and blackcurrant flavours. Present in Indonesian durian fruit (Durio zibethinus), red tomatoes, yeast extract, coriander seed oil, and roast meats. It has the role of flavouring agent. It has the role of Maillard reaction product. It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>OC(=O)[C@](N)(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])[2H])[2H]</smiles> is D-valine-d8. Its functional parent is D-valine. It is also related to or classified as deuterated compound.
The molecule <smiles>OC=1C=CC(=CC1OC)C=2OC3=CC(=CC(=C3C(C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C[C@@](CC(O)=O)(O)C)O)O)O)=O)O)OC</smiles> is A viscumneoside that is rhamnacine (3',7-dimethylquercetin) in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucoside and in which the hydroxy group at position 6 of the glucosyl moiety has been acylated by formal condensatio with the pro-R carboxy group of 3-hydroxy-3-methylglutaric acid. It has the role of plant metabolite. Its functional parent is rhamnacene. Its functional parent is 3-hydroxy-3-methylglutaric acid.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as tertiary alcohol .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as viscumneoside, dicarboxylic acid monoester.
The molecule <smiles>CN1[C@H]([C@](C(=CC1=O)OC)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a member of the class of tetrahydropyridines that is 2,3-dihydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydropyridine-3-carbonitrile having a beta-D-glucosyl residue attached at position 3 via a glycosidic bond. It has a role as a plant metabolite. It is a beta-D-glucoside, a tetrahydropyridine, an enol ether, a delta-lactam and an aliphatic nitrile.
The molecule <smiles>OCC(CO)OP(O)(O)=O</smiles> is A glycerol monophosphate having the phosphate group at the 2-position. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of glycerol 2-phosphate(2-). It is also related to or classified as glycerol monophosphate.
The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(=O)O)N</smiles> is a tetrapeptide composed of L-aspartic acid and three L-valine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid and a L-valine.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=CC(O)=C1CC=C(C)C)C1COC2=C(C(O)=CC(O)=C2)C1=O</smiles> is A hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy substituent at position 2' and a prenyl group at position 3'. It has the role of antimicrobial agent. It has the role of cyclooxygenase 1 inhibitor. It has the role of plant metabolite. It is also related to or classified as hydroxyisoflavanone, methoxyisoflavanone.
The molecule <smiles>C1=C(C=[N+](C=C1C(=O)[S-])[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy, thiocarboxy and phosphate OH groups of pyridinium-3-carboxy-5-thiocarboxylic acid mononucleotide; major species at pH 7.3. It is an organic sulfur anion, an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a pyridinium-3-carboxy-5-thiocarboxylic acid mononucleotide.
The molecule <smiles>C1=CC(=CC=C1C2=COC3=C(C(=C(C(=C3C2=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a C-glycosyl compound and a hydroxyisoflavone. It has a role as a plant metabolite. It derives from an isoflavone.
The molecule <smiles>O=C1C2=C(O)C(OC)=C(O)C=3C2=C(C(OC)=CC3O)C(=C1)C</smiles> is Myeloconone A2. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon.
The molecule <smiles>S(=O)(=O)(O[C@@H]1[C@@H](O)[C@]23NC(N)=NC2[C@H](COC(=O)C)N=C(N3C1)N)O</smiles> is [(4R,9S,10S,10aS)-2,6-diamino-10-hydroxy-9-sulooxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl acetate. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>C1=CC=C(C=C1)CC(C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)C4=CC=CC=C4</smiles> is a member of the class of N-(2-naphthyl)carboxamides that is N-(naphthalen-2-yl)-3-phenylpropanamide in which one of the hydrogens at position 2 has been replaced by a benzamido group. It is a member of benzamides, a N-(2-naphthyl)carboxamide and a phenylalanine derivative.
The molecule <smiles>O1C(C/C=C/C(OO)(C)C)(C=CC2=C1C=3C(N(C2=O)C)=CC=CC3)C</smiles> is Peroxysimulenoline. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C</smiles> is A bile acid glycine conjugate of deoxycholic acid. It has the role of human metabolite. Its functional parent is deoxycholic acid. It is a conjugate acid of glycodeoxycholate. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>[NH3+][C@H]1CCOC1=O</smiles> is an ammonium ion resulting from the protonation of the amino group of L-homoserine lactone. The major species at pH 7.3. It is a conjugate acid of L-homoserine lactone. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O</smiles> is a trehalose in which both glucose residues have beta-configuration at the anomeric carbon. It is a trehalose and a beta-D-glucoside.
The molecule <smiles>C(=O)(C(F)(F)F)O</smiles> is a monocarboxylic acid that is the trifluoro derivative of acetic acid. It has a role as a reagent and a human xenobiotic metabolite. It derives from an acetic acid. It is a conjugate acid of a trifluoroacetate.
The molecule <smiles>[NH3+]CCCCN(C(C)=O)O</smiles> is major species at pH 7.3. It is also related to or classified as N-substituted putrescine.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC(=O)[C@H]4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O</smiles> is a triterpenoid saponin that is (3beta,16alpha)-3,16-dihydroxy-12-oxooleanan-28-al attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a trisaccharide derivative, a triterpenoid saponin, a cyclic terpene ketone, an aldehyde and a secondary alcohol. It derives from a hydride of an oleanane.
The molecule <smiles>O(C=1[N+](=NC=C(C1)N)C2=CC=CC=C2)C.S([O-])(=O)(=O)OC</smiles> is an azaheterocycle sulfate salt of amezinium. It is a sympathomimetic drug which suppresses noradrenaline reuptake and thereby elevating blood pressure. It is used for the treatment of low blood pressure in patients undergoing dialysis. It has the role of antihypotensive agent. It has the role of sympathomimetic agent. It has the role of adrenergic uptake inhibitor. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor. It is also related to or classified as azaheterocycle sulfate salt.
The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1</smiles> is an alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils. It has the role of antioxidant. It has the role of antiviral agent. It has the role of micronutrient. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor. It has the role of anticoagulant. It has the role of nutraceutical. It has the role of immunomodulator. It has the role of antiatherogenic agent. It has the role of plant metabolite. It has the role of algal metabolite. It is also related to or classified as alpha-tocopherol.
The molecule <smiles>S([O-])([O-])(=O)=O.O=C1N=C([NH+](C1)C)N.OC1=CC=2C(CC[NH3+])=CNC2C=C1</smiles> is Creatinine sulfate mixture with serotonin. Its functional parent is serotonin. It is also related to or classified as tryptamines.
The molecule <smiles>O=C1/C(/C(O)=C(C)C([C@]1(O)C)=O)=C(\O)/C=C/C=C/C</smiles> is Oxosorbicillinol (tautomer).  It is also related to or classified as quinone . It is also related to or classified as benzoquinones.
The molecule <smiles>OCC(O)COP([O-])([O-])=O</smiles> is an  organophosphate oxoanion that is the dianion of glycerol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>COC(=O)C(CCC(=O)O)N</smiles> is an alpha-amino acid ester obtained by formal condensation of the alpha-carboxy group of glutamic acid with methanol. It is an alpha-amino acid ester and a glutamic acid derivative.
The molecule <smiles>CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)C</smiles> is an erythromycin that consists of erythronolide B having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. It derives from an erythronolide B.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCN=[N+]=[N-])CO[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)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a beta-D-glucoside that is the 2-azidoethyl glycoside of a tetrasaccharide (Streptococcus pneumoniae serotype 14 tetrasaccharide) consisting of at the reducing end an N-acetyl-beta-D-glucosamine residue to which are linked (1->4) and (1->6) respectively a beta-D-glucose residue and a beta-D-galactosyl-(1->4)-beta-D-glucosyl disaccharide unit. It has a role as an antigen. It is a beta-D-glucoside, an azide and a tetrasaccharide derivative.
The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32</smiles> is trimethylamine in which hydrogen atoms attached to different methyl groups are substituted by 1-naphthyl and 4-tert-butylphenyl groups. It is an inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, and is used as its hydrochloride salt for treatment of dermatological fungal infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and an antifungal drug. It is a tertiary amine and a member of naphthalenes.
The molecule <smiles>N1(C([C@H](C1)NC(/C(/C=2C=CC(OCC[C@@H](C(=O)[O-])[NH3+])=CC2)=N\[O-])=O)=O)[C@@H](C([O-])=O)C3=CC=C(C=C3)O</smiles> is an oxime anion that is the major structure of isonocardicin A at pH 7.3. It is also related to or classified as oxime anion . It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C1(=CC=CC=C1)S(C=2C=C(S(NC3CCNCC3)(=O)=O)C(=CC2)C(F)(F)F)(=O)=O</smiles> is A sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonic acid with the primary amino group of piperidin-4-amine. An inhibitor of secreted Frizzled-Related Protein-1 (sFRP-1). It has the role of secreted frizzled-related protein 1 inhibitor.  It is also related to or classified as sulfonamide . It is also related to or classified as sulfone . It is also related to or classified as piperidines, secondary amino compound, (trifluoromethyl)benzenes.
The molecule <smiles>C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O2)[O-])O)O</smiles> is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of pelargonidin; major species at pH 7.3. It is a conjugate base of a pelargonidin.
The molecule <smiles>OCC1COP(O)(=O)O1</smiles> is the 1,2-cyclic phosphate derived from glycerol. Its functional parent is glycerol. It is a conjugate acid of glycerol 1,2-cyclic phosphate(1-). It is also related to or classified as glycerol phosphate.
The molecule <smiles>CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CCN4CCOCC4</smiles> is a phenothiazine substituted on the nitrogen by a 3-(morpholin-4-yl)propanoyl group, and at position 2 by an (ethoxycarbonyl)amino group. It has a role as an anti-arrhythmia drug. It is a member of phenothiazines, a member of morpholines and a carbamate ester.
The molecule <smiles>CC[C@H](/C=C/C=C\\C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)O)O</smiles> is a polyunsaturated fatty acid consisting of (7E,9E,11Z,14Z,16E)-icosapentaenoic acid carrying additional (18R)-hydroxy and (5S,6S)-epoxy groups. It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It is an epoxy fatty acid, an icosanoid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate.
The molecule <smiles>O=C1O[C@H](CCCCCCCCCCCCC[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)C)[C@H](C1=C)C(=O)O</smiles> is (18R )-18-O-b-D-Glucopyranoside of murolic acid. It is also related to or classified as O-acyl carbohydrate.
The molecule <smiles>[O-]C(C(CS(=O)[O-])=O)=O</smiles> is A 2-oxo monocarboxylic acid anion  obtained by deprotonation of the carboxy and sulfino groups of 3-sulfinylpyruvic acid. Major microspecies at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as organosulfinate oxoanion .
The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@@H](CO)[C@H](C5=C(C(=CC=C5)O)OC)O)OC</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 primary alcohol, a secondary alcohol, a member of phenols and a furofuran.
The molecule <smiles>C(CCCCCCCCCCCCC(OCC[N+](C)(C)C)=O)CC</smiles> is an acylcholine obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of choline. Its functional parent is hexadecanoic acid. It is also related to or classified as acylcholine .
The molecule <smiles>C1=CC=C(C(=C1)N)S(=O)(=O)O</smiles> is an aminobenzenesulfonic acid carrying an amino group at position 2. It is a conjugate acid of a 2-aminobenzenesulfonate.