The molecule <smiles>COc1cc(\C=C\C(=O)NCCCCNC(N)=N)ccc1O</smiles> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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.


The molecule <smiles>CCCCC/C=C\\C[C@H](C/C=C/C=C/[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N)O</smiles> is a leukotriene with formula C23H39NO6S that results from the metabilism of leukotriene B4 by human keratinocytes. It has a role as a human xenobiotic metabolite. It is a L-cysteine thioether, an amino dicarboxylic acid, a leukotriene, a non-proteinogenic L-alpha-amino acid, a secondary alcohol and a diol. It is a conjugate acid of a (12R)-hydroxy-10,11-dihydroleukotriene E4(1-).


The molecule <smiles>S(=O)(=O)(O[C@@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](COC(=O)C)N=C(N3C1)N)O</smiles> <smiles>S(=O)(=O)(O[C@@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](COC(=O)C)N=C(N3C1)N)O</smiles> is [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-sulooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[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>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a human metabolite. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate base of a CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol. It is a conjugate acid of a CDP-1-stearoyl-2-arachidonoyl-sn-glycerol(2-).


The molecule <smiles>CC1=C(C(=CC=C1)C2CC2)OC3=NN=C(C=C3OC(=O)N4CCOCC4)Cl</smiles> is a member of the class of pyridazine that is 3-chloropyridazine which has been substituted at positions 5 and 6 by (morpholin-4-ylcarbonyl)oxy and 2-cyclopropyl-6-methylphenoxy groups, respectively. A selective herbicide used to control broad-leaved and grassy weeds in cereals and rice. It has a role as a herbicide, an agrochemical and an EC 2.5.1.117 (homogentisate solanesyltransferase) inhibitor. It is a member of pyridazines, a carbamate ester, a member of morpholines, an aromatic ether, a member of cyclopropanes and an organochlorine compound.


The molecule <smiles>Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N</smiles> <smiles>Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N</smiles> is A hydrochloride obtained by combining amiloride with one molar equivalent of hydrochloric acid. It has the role of diuretic . It has the role of sodium channel blocker . It is also related to or classified as hydrochloride .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O</smiles> is the 3alpha-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. It has the role of sedative . It has the role of intravenous anaesthetic . It has the role of human metabolite . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 3-hydroxy-5beta-pregnan-20-one  .


The molecule <smiles>C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)CN</smiles> is a thiopyranopyrimidine that is 1,5,7,8-tetrahydro-4H-thiino[4,3-d]pyrimidin-4-one which is substituted at position 2 by a p-(aminomethyl)phenyl group. It is a thiopyranopyrimidine, an organic sulfide and a primary amino compound.


The molecule <smiles>O=C(OC)NC1=COC(=C1)C(=O)NC2=COC(=C2)C(=O)NC</smiles> <smiles>O=C(OC)NC1=COC(=C1)C(=O)NC2=COC(=C2)C(=O)NC</smiles> is Proximicin F. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(C(=O)O)C=C2C(=O)C=4C1=C(O)C(=CC4)[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)[C@H](C6)O)C)[C@H](C5)N(C)C)C)=O)C(O)(C(O)C)C</smiles> <smiles>O=C1C2=C3OC(=CC(C3=C(C(=O)O)C=C2C(=O)C=4C1=C(O)C(=CC4)[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)[C@H](C6)O)C)[C@H](C5)N(C)C)C)=O)C(O)(C(O)C)C</smiles> is Pluraflavin E. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>[H]C(=O)C(O)COP(O)(O)=O</smiles> <smiles>[H]C(=O)C(O)COP(O)(O)=O</smiles> is an aldotriose phosphate that is the 3-phospho derivative of glyceraldehyde. It is an important metabolic intermediate in several central metabolic pathways in all organisms. It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is glyceraldehyde . It is a conjugate acid of glyceraldehyde 3-phosphate(2-) . It is also related to or classified as aldehyde  . It is also related to or classified as aldotriose phosphate .


The molecule <smiles>OC(C)CCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> <smiles>OC(C)CCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is an (omega-1)-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 20-hydroxyhenicosanoic acid. The major species at pH 7.3. Its functional parent is henicosanoate . It is also related to or classified as long-chain fatty acid anion  .  It is also related to or classified as (omega-1)-hydroxy fatty acid anion  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>C=1(C=CC(OS(O)(=O)=O)=CC1)C=C</smiles> <smiles>C=1(C=CC(OS(O)(=O)=O)=CC1)C=C</smiles> is an  aryl sulfate that is 4-hydroxystyrene in which the hydroxy group has been replaced by a sulfooxy group. It has the role of human xenobiotic metabolite . Its functional parent is 4-hydroxystyrene . It is a conjugate acid of 4-vinylphenol sulfate(1-) . It is also related to or classified as styrenes , aryl sulfate .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C</smiles> is 4-chloro-N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)NC1C(C([C@H](OC1OP(=O)([O-])[O-])CO)O)O</smiles> is dianion of N-acetyl-D-hexosamine 1-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a N-acetyl-D-hexosamine 1-phosphate.


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@H](C1O)O)OP(=O)(O)O)O)OP(=O)(O)O)O</smiles> is a myo-inositol bisphosphate in which the two phosphate groups are located at positions 3 and 5 It is a conjugate acid of a 1D-myo-inositol 3,5-bisphosphate(4-).


The molecule <smiles>C([C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)NC1=C(C(=O)NC(=N1)N)N</smiles> is the dianion resulting from the removal of two protons from the phosphate group of 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate. It is an organophosphate oxoanion, an aminopyrimidine, a pyrimidone, a N-glycosyl compound and a ribitol phosphate. It is a conjugate base of a 2,5-diamino-6-(5-phosphono)ribitylamino-4(3H)-pyrimidinone.


The molecule <smiles>O=C1[C@H]2[C@@](OCC1)(C=C[C@@H]3[C@@H]2CC[C@@H](C3)C)C</smiles> <smiles>O=C1[C@H]2[C@@](OCC1)(C=C[C@@H]3[C@@H]2CC[C@@H](C3)C)C</smiles> is Zosteropenilline D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1C(OC2=C(C(=O)C(O)CC3=CC(CC=C(C)C)=C(O)C=C3)C=C(C(O)=C2)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC2=C(C(=O)C(O)CC3=CC(CC=C(C)C)=C(O)C=C3)C=C(C(O)=C2)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-(5-hydroxy-2-{2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoyl}-4-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@]13CC([C@@H]([C@H]3C=C2C(=O)[O-])O)(C)C</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of pentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenic acid.


The molecule <smiles>F[Fe-](F)(F)F</smiles> <smiles>F[Fe-](F)(F)F</smiles> is tetrafluoroferrate(1-). It is also related to or classified as iron coordination entity , perfluorometallate anion .


The molecule <smiles>C(C(C(=O)O)[NH3+])O</smiles> is an alpha-amino-acid cation that is the conjugate acid of serine. It has a role as a fundamental metabolite. It is a conjugate acid of a serine.


The molecule <smiles>CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N</smiles> <smiles>CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N</smiles> is A 1,2,4-triazole compound having a 3,5-bis(2-cyano-2-propyl)benzyl group at the 1-position. It has the role of antineoplastic agent . It has the role of EC 1.14.14.14 (aromatase) inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as triazoles .


The molecule <smiles>NCCC(O)=O</smiles> <smiles>NCCC(O)=O</smiles> is A naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position. It has the role of neurotransmitter . It has the role of inhibitor . It has the role of agonist . It has the role of human metabolite . It has the role of fundamental metabolite . It is a conjugate acid of beta-alaninate . It is also related to or classified as beta-amino acid .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)O)OC)O)/C)/C)/C)/C)/C)C</smiles> is a polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-2; an additional methoxy group is also present at C-6. It is a 2-methoxy-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.


The molecule <smiles>C=1(C=CC(OS([O-])(=O)=O)=CC1)C=C</smiles> <smiles>C=1(C=CC(OS([O-])(=O)=O)=CC1)C=C</smiles> is A phenyl sulfate oxoanion that is the conjugate base of 4-vinylphenol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-tetracosanoylsphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/24:0)(1-).


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC(=C1)C(=O)O)[O-])/C)C</smiles> is a hydroxybenzoate having the hydroxy group at the 4-position together with a geranyl group at the 3-position; major species at pH 7.3. It is a conjugate base of a 3-geranyl-4-hydroxybenzoic acid.


The molecule <smiles>C1(=CNC2=C1C=CC=C2)\C=C\C(=O)[O-]</smiles> <smiles>C1(=CNC2=C1C=CC=C2)\C=C\C(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-indoleacrylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)O)C)O)F)C)F</smiles> is a trifluorinated corticosteroid used in the form of its propionate ester for treatment of allergic rhinitis. It has a role as an anti-allergic agent and an anti-asthmatic drug. It is an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a corticosteroid, a fluorinated steroid, a 17alpha-hydroxy steroid and a thioester. It derives from a hydride of an androstane.


The molecule <smiles>O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H](C(O)(C)C)O[C@H]5CC4)CC3)C)C)C=C6CC7C(C6=C2)=CC(OC7(C)C)(C)C</smiles> <smiles>O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H](C(O)(C)C)O[C@H]5CC4)CC3)C)C)C=C6CC7C(C6=C2)=CC(OC7(C)C)(C)C</smiles> is Shearinine C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(=C)[C@H](CCC(C)=O)CC([O-])=O</smiles> <smiles>CC(=C)[C@H](CCC(C)=O)CC([O-])=O</smiles> is an optically active form of 3-isopropenyl-6-oxoheptanoate having (3R)-configuration. It is also related to or classified as 3-isopropenyl-6-oxoheptanoate  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> is 1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(C)CCCCCCCCCCCCCCCCCCC(=O)O</smiles> <smiles>OC(C)CCCCCCCCCCCCCCCCCCC(=O)O</smiles> is an (omega-1)-hydroxy fatty acid that is henicosanoic acid in which one of the hydrogens at position 20 has been replaced by a hydroxy group. Its functional parent is henicosanoic acid . It is a conjugate acid of 20-hydroxyhenicosanoate . It is also related to or classified as long-chain fatty acid  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as straight-chain saturated fatty acid , (omega-1)-hydroxy fatty acid .


The molecule <smiles>COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)OC)OC)/C=C/CO</smiles> is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of benzofurans, a neolignan, a primary alcohol and a member of methoxybenzenes.


The molecule <smiles>C(=O)([C@@H](N)CC#C)O</smiles> <smiles>C(=O)([C@@H](N)CC#C)O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens has been replaced by an ethynyl group. It causes the irreversible inactivation of gamma-cystathionase (also known as cystathionine gamma-lyase) and is used as an affinity labeling reagent for gamma-cystathionase and other enzymes. It has the role of EC 2.5.1.48 (cystathionine gamma-synthase) inhibitor . It has the role of EC 1.4.3.2 (L-amino-acid oxidase) inhibitor . It has the role of EC 2.6.1.2 (alanine transaminase) inhibitor . It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>O1C(CC(=O)C=2C1=C(C(OC)=C(C2O)CO)C)C3=CC=CC=C3</smiles> <smiles>O1C(CC(=O)C=2C1=C(C(OC)=C(C2O)CO)C)C3=CC=CC=C3</smiles> is Leridol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A disaccharide derivative that is the 2''-O-glucosyl derivative of vitexin. Its functional parent is vitexin . It is a conjugate acid of vitexin 2''-O-beta-D-glucoside(1-) . It is also related to or classified as C-glycosyl compound , disaccharide derivative .


The molecule <smiles>CCC(C(=O)O)(C(=O)O)C(=O)O</smiles> is a acid that is propane in which three carboxy groups are attached at the C-1 position. It is a conjugate acid of a 1,1,1-propanetricarboxylate.


The molecule <smiles>CC(=O)NC(Cc1ccc(O)cc1)C(O)=O</smiles> <smiles>CC(=O)NC(Cc1ccc(O)cc1)C(O)=O</smiles> is an N-acetyl-amino acid that is tyrosine with an amine hydrogen substituted by an acetyl group. It has the role of human urinary metabolite . Its functional parent is tyrosine .  It is also related to or classified as phenols  . It is also related to or classified as N-acetyl-amino acid , tyrosine derivative .


The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC(=O)O</smiles> is an O-acylcarnitine having 15-carboxypentadecanoyl as the acyl substituent. It has a role as a metabolite. It derives from a hexadecanedioic acid.


The molecule <smiles>CC1=C(N(C(=C1)CC(=O)O)C)C(=O)C2=CC=C(C=C2)Cl</smiles> is a member of pyrroles, a member of monochlorobenzenes, a monocarboxylic acid and an aromatic ketone. It has a role as a non-steroidal anti-inflammatory drug and a cardiovascular drug. It derives from an acetic acid.


The molecule <smiles>BrC([C@H](O)C/C=C(/[C@@H](O)CBr)\C)(CCl)C</smiles> <smiles>BrC([C@H](O)C/C=C(/[C@@H](O)CBr)\C)(CCl)C</smiles> is Plocamenol A. It is also related to or classified as alcohol  . It is also related to or classified as organobromine compound  .


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[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is a branched amino nonasaccharide comprised of a linear trisaccharide chain of a beta-D-glucose residue and two N-acetyl-beta-D-glucosamine residues, all connected by beta-linkages, to the mannose residue of which are (1->3)- and (1->6)-linked two trisaccharide branches each comprised of a beta-D-galactose residue, an N-acetyl-beta-D-glucosamine residue and an alpha-D-mannose residue, these connected sequentially by (1->3) and (1->2) linkages, together with an alpha-L-fucose residue (1->6)-linked. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino nonasaccharide.


The molecule <smiles>[H]C([H])(C=O)[C@@]([H])(N)[C@]([H])(O)[C@]([H])(C)O</smiles> <smiles>[H]C([H])(C=O)[C@@]([H])(N)[C@]([H])(O)[C@]([H])(C)O</smiles> is A trideoxyhexose carrying a single amino substituent at position 3 and deoxygenated at positions 2, 3 and 6. It is also related to or classified as amino monosaccharide , trideoxyhexose derivative .


The molecule <smiles>C1=CC=NC(=C1)C(=NOC(=O)CC2=CC=C(C=C2)Cl)N</smiles> <smiles>C1=CC=NC(=C1)C(=NOC(=O)CC2=CC=C(C=C2)Cl)N</smiles> is 2-(4-chlorophenyl)acetic acid [[amino(2-pyridinyl)methylidene]amino] ester. It is also related to or classified as organochlorine compound  .


The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(=O)(OCCN)O</smiles> <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(=O)(OCCN)O</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified asas (1Z)-octadecenyl and linoleoyl respectively. It has the role of mouse metabolite . Its functional parent is linoleic acid . It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>C(CCCCCCCCCCCCC(=O)[O-])CCCCCCCO</smiles> <smiles>C(CCCCCCCCCCCCC(=O)[O-])CCCCCCCO</smiles> is an omega-hydroxy fatty acid anion resulting from deprotonation of the carboxy group of 21-hydroxyhenicosanoic acid. The major species at pH 7.3. It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  .


The molecule <smiles>[C@@]12([C@]([C@]3(C(O[C@@](C1)([C@]3(C(O)(C)C)[H])[H])=O)[H])([C@@H]4[C@H]([C@@]25OC5)O4)O)C</smiles> <smiles>[C@@]12([C@]([C@]3(C(O[C@@](C1)([C@]3(C(O)(C)C)[H])[H])=O)[H])([C@@H]4[C@H]([C@@]25OC5)O4)O)C</smiles> is A sesquiterpene lactone containing two epoxide groups and two tertiary hydroxy groups that has been isolated from the roots of Coriaria nepalensis. It has the role of plant metabolite .  It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as spiro-epoxide , bridged compound , sesquiterpene lactone , organic heterotetracyclic compound .


The molecule <smiles>[C@@H]1([C@@H]([C@H](OC([C@@H]1O)OP(=O)(O)O)C(=O)[O-])O)O</smiles> is a carbohydrate acid derivative anion arising from selective deprotonation of the carboxy function of D-glucuronic acid 1-phosphate. It has a role as a human metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-glucuronate. It is a conjugate base of a D-glucuronic acid 1-phosphate.


The molecule <smiles>[NH3+]C(C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+]C(C([O-])=O)C([O-])=O</smiles> is conjugate base of aminomalonic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion , dicarboxylic acid anion .


The molecule <smiles>C=1C=CC=C2NC=C(C12)CCCC(N[C@H](C(=O)O)CS)=O</smiles> <smiles>C=1C=CC=C2NC=C(C12)CCCC(N[C@H](C(=O)O)CS)=O</smiles> is an N-acyl-L-alpha-amino acid resulting from the formal condensation of the carboxy group of 4-(indol-3-yl)butanoic acid with the amino group of L-cysteine. It is a conjugate acid of N-[4-(indol-3-yl)butanoyl]-L-cysteinate . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as thiol  . It is also related to or classified as indoles , N-acyl-L-alpha-amino acid .


The molecule <smiles>O=C1N[C@H](C(=O)N[C@@H]1CC(C)C)CCC(=O)NCCC2=CC=CC=C2</smiles> <smiles>O=C1N[C@H](C(=O)N[C@@H]1CC(C)C)CCC(=O)NCCC2=CC=CC=C2</smiles> is 3-[(2S,5R)-5-(2-methylpropyl)-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>N1(C([C@@](C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4</smiles> <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 (active) (S)-enantiomer of famoxadone. It prevents spore germination and mycelial growth of sensitive fungi and is used in agriculture for the control of various fungal diseases. It has the role of quinone outside inhibitor . It has the role of fungicide . It has the role of agrochemical . It has the role of mitochondrial cytochrome-bc1 complex inhibitor . It is also related to or classified as 5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione  .


The molecule <smiles>O.O.Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N</smiles> <smiles>O.O.Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N</smiles> is A hydrate that is the dihydrate of amiloride hydrochloride. It has the role of diuretic . It has the role of sodium channel blocker . It is also related to or classified as hydrate .


The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O</smiles> is dianion of 7,8-dihydroneopterin 3'-phosphate arising from deprotonation of phosphate functions. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 7,8-dihydroneopterin 3'-phosphate.


The molecule <smiles>CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)c2coc(CC(=O)C[C@H](O)\C=C(/C)\C=C\CNC(=O)\C=C\[C@H]1C)n2</smiles> <smiles>CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)c2coc(CC(=O)C[C@H](O)\C=C(/C)\C=C\CNC(=O)\C=C\[C@H]1C)n2</smiles> is A macrolide that is (together with pristinamycin IA) a component of pristinamycin, an oral streptogramin antibiotic produced by Streptomyces pristinaespiralis. Pristinamycin exhibits bactericidal activity against Gram positive organisms including methicillin-resistant Staphylococcus aureus. It has the role of Mycoplasma genitalium metabolite . It has the role of antibacterial drug . 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 pyrroline  . It is also related to or classified as lactam  .  It is also related to or classified as secondary alcohol  .   It is also related to or classified as enamide  . It is also related to or classified as macrolide  . It is also related to or classified as macrolide antibiotic , cyclic ketone , 1,3-oxazoles .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and acetyl respectively. It derives from an acetic acid and an octadecanoic acid.


The molecule <smiles>CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=C(C=C4C(=C3)C=CC(O4)(C)C)O)O)OC)C</smiles> is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 2', a methoxy group at position 7, a prenyl group at position 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 4' and 5'. Isolated from the stem barks of Maackia amurensis, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a dihydroxyflavanone and a monomethoxyflavanone.


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is a trianion arising from deprotonation of phosphate and carboxylic acid functions of 6-phospho-D-gluconic acid. It has a role as a fundamental metabolite. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 6-phospho-D-gluconic acid and a 6-phospho-D-gluconate.


The molecule <smiles>O=C1C=C[C@@H]2OC[C@H]1O2</smiles> <smiles>O=C1C=C[C@@H]2OC[C@H]1O2</smiles> is isolevoglucosenone. It is also related to or classified as anhydrohexose  . It is also related to or classified as deoxyketohexose  .


The molecule <smiles>[O-][N+](=O)C(Cl)(Cl)Cl</smiles> <smiles>[O-][N+](=O)C(Cl)(Cl)Cl</smiles> is A C-nitro compound that is nitromethane in which all three hydrogens are replaced by chlorines. It is a severe irritant, and can cause immediate, severe inflammation of the eyes, nose and throat, and significant injuries to the upper and lower respiratory tract. Formerly stockpiled as a chemical warfare agent, it has been widely used in the US as a soil fumigant, particularly for strawberry crops. It is not approved for use within the European Union. It has the role of nematicide . It has the role of fumigant insecticide . It has the role of antifungal agrochemical .  It is also related to or classified as organochlorine compound  . It is also related to or classified as C-nitro compound , one-carbon compound .


The molecule <smiles>C(CCCCCCCCCCCCCCC([O-])=O)CCC(C)O</smiles> <smiles>C(CCCCCCCCCCCCCCC([O-])=O)CCC(C)O</smiles> is an (omega-1)-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 19-hydroxyicosanoic acid. The major species at pH 7.3.  It is also related to or classified as (omega-1)-hydroxy fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion 20:0 .


The molecule <smiles>COc1cc(CCC([O-])=O)cc(OC)c1OC</smiles> <smiles>COc1cc(CCC([O-])=O)cc(OC)c1OC</smiles> is A monocarboxylic acid anion that is the conjugate base of 3,4,5-trimethoxydihydrocinnamic acid, formed by proton loss from the carboxy group. Its functional parent is propionate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>Nc1nc2=NC(=O)N=c2c(=O)[nH]1</smiles> <smiles>Nc1nc2=NC(=O)N=c2c(=O)[nH]1</smiles> is an oxopurine that is guanine which is substituted by an oxo group at position 8. Its functional parent is guanine . It is also related to or classified as 2-aminopurines  . It is also related to or classified as oxopurine .


The molecule <smiles>OC(=O)[C@@H](N)C([2H])([2H])[2H]</smiles> <smiles>OC(=O)[C@@H](N)C([2H])([2H])[2H]</smiles> is L-Alanine-d3. Its functional parent is L-alanine . It is also related to or classified as deuterated compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> is 1-[(3R,9R,10R)-12-[(2R)-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]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(OCC1=C(OC)C(=C(OCC=C(C)C)C=C1CO)C)C</smiles> <smiles>O=C(OCC1=C(OC)C(=C(OCC=C(C)C)C=C1CO)C)C</smiles> is 8-zinniol acetate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC(C)CCCCCCCCCCC(O)=O</smiles> <smiles>CC(C)CCCCCCCCCCC(O)=O</smiles> is A branched-chain saturated fatty acid consisting of tridecanoic acid carrying a 12-methyl group. It is a conjugate acid of isomyristate . 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 .


The molecule <smiles>C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Fe]</smiles> is the complex formed between iron(III) and citrate. It has a role as an Escherichia coli metabolite. It derives from a citric acid.


The molecule <smiles>[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO</smiles> <smiles>[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO</smiles> is aldehydo-L-galactose. It is also related to or classified as L-galactose  . It is also related to or classified as aldehydo-galactose  .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O</smiles> is glutathione disulfide. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of glutathione disulfide(2-) .  It is also related to or classified as organic disulfide  . It is also related to or classified as glutathione derivative .


The molecule <smiles>[H][C@@]12C[C@H](CC)[C@@H](CC)CN1CCc1c2[nH]c2ccccc12</smiles> <smiles>[H][C@@]12C[C@H](CC)[C@@H](CC)CN1CCc1c2[nH]c2ccccc12</smiles> is corynan. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .


The molecule <smiles>NC(CC(=O)O)C</smiles> <smiles>NC(CC(=O)O)C</smiles> is A beta-amino acid that is butyric acid which is substituted by an amino group at position 3. It has the role of metabolite . Its functional parent is butyric acid . It is a conjugate acid of 3-aminobutyrate . It is also related to or classified as monocarboxylic acid , beta-amino acid .


The molecule <smiles>O=C(OCCCC/C=C/CCC(=O)O)/C=C(/C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@H]([C@@H](O)C)C)[C@H]([C@H]1O)O)\C</smiles> <smiles>O=C(OCCCC/C=C/CCC(=O)O)/C=C(/C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@H]([C@@H](O)C)C)[C@H]([C@H]1O)O)\C</smiles> is Pseudomonic acid D. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>CC(=O)O.C(C(CO)(CO)N)O</smiles> is an acetate salt resulting from the reaction of equimolar amounts of tris and acetic acid. It has a role as a buffer. It contains a member of Htris.


The molecule <smiles>C(CCCCCCCCCCCCCCC(O)=O)CCC(C)O</smiles> <smiles>C(CCCCCCCCCCCCCCC(O)=O)CCC(C)O</smiles> is an (omega-1)-hydroxy fatty acid that is icosanoic acid (arachidic acid) in which a hydrogen at position 19 has been replaced by a hydroxy group. It is a conjugate acid of 19-hydroxyicosanoate . It is also related to or classified as long-chain fatty acid  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as straight-chain saturated fatty acid , (omega-1)-hydroxy fatty acid .


The molecule <smiles>[H]\C(C)=C1/CN[C@@]2([H])CC3=C(NC4=CC=CC=C34)C(=O)C[C@]1([H])[C@]2([H])C(=O)OC</smiles> <smiles>[H]\C(C)=C1/CN[C@@]2([H])CC3=C(NC4=CC=CC=C34)C(=O)C[C@]1([H])[C@]2([H])C(=O)OC</smiles> is perivine. It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as organic heterotetracyclic compound , alkaloid ester , indole alkaloid , cyclic ketone .


The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC=O)C(=O)N</smiles> is a 1-(phosphoribosyl)imidazolecarboxamide. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-).


The molecule <smiles>O([C@@H]1C(O)[C@@H](OC([C@@H]1O)C)OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)C(O)[C@H]2O)[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> <smiles>O([C@@H]1C(O)[C@@H](OC([C@@H]1O)C)OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)C(O)[C@H]2O)[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> is Kaempferol 3-rhamninoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@H](N)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@H](N)C(O)=O</smiles> is A non-proteinogenic L-amino acid that is N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. It has the role of tumour antigen . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-serine derivative .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CC[C@H]([C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@]1(CO)O)O)O)N)O)O)O)[C@H]2CC[C@]3([C@H]2CC[C@@]4([C@@H]3CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CCCC6(C)C)C)C)C)C</smiles> is a hopanoid that is isolated from Burkholderia cenocepacia and Methylobacterium organophilum. It has a role as a bacterial metabolite. It is a hopanoid and an amino cyclitol. It derives from a bacteriohopane-32,33,34,35-tetrol.


The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C</smiles> is a homoflavonoid glycoside that is 5'-prenylophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.


The molecule <smiles>[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].OS(O)(=O)=O.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> <smiles>[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].OS(O)(=O)=O.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> is morphine sulfate pentahydrate. It is also related to or classified as hydrate , alkaloid sulfate salt .


The molecule <smiles>C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=C(C=C7)N=NC8=CC=C(C=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid that is the free acid form of the dye Sirius red F3B. The hexasodium salt is a histological dye used principally in staining methods for collagen and amyloid. It has a role as a fluorochrome and a histological dye. It is a member of ureas, a member of naphthols, a naphthalenesulfonic acid and a member of azobenzenes. It is a conjugate acid of a Sirius red F3B(6-).


The molecule <smiles>C[C@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CCC/C(=C/C(=O)C=C(C)C)/C</smiles> is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4,8-dimethyl-4(E),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a sesquiterpenoid, a member of phenols and an aromatic ketone.


The molecule <smiles>O=C1C2=C(OC(=C1)C3=CC(OC)=C(O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)O)C)C(=C3)OC)C=C(O)C=C2O</smiles> <smiles>O=C1C2=C(OC(=C1)C3=CC(OC)=C(O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)O)C)C(=C3)OC)C=C(O)C=C2O</smiles> is Flavoside A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(=O)[O-].C(=O)[O-].O.O.[Mg+2]</smiles> is the magnesium salt of formic acid, which exists in the solid state as a dihydrate. It is a magnesium salt and a hydrate. It derives from a formic acid.


The molecule <smiles>CC1=C(C)C(O)=C(C)C(C)=C1O</smiles> <smiles>CC1=C(C)C(O)=C(C)C(C)=C1O</smiles> is A member of the class of hydroquinones that is benzene-1,4-diol carrying four methyl groups at positions 2, 3, 5 and 6. It has the role of volatile oil component . It has the role of bacterial xenobiotic metabolite . It is also related to or classified as hydroquinones  . It is also related to or classified as methylbenzene .


The molecule <smiles>O1C(O)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]2O[C@@H]([C@@H](N[C@H]3C=C([C@@H](O)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)C</smiles> <smiles>O1C(O)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]2O[C@@H]([C@@H](N[C@H]3C=C([C@@H](O)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)C</smiles> is Amylostatin XG. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C(CCCCCCCCCCCCCCO)CCCCC([O-])=O</smiles> <smiles>C(CCCCCCCCCCCCCCO)CCCCC([O-])=O</smiles> is an omega-hydroxy fatty acid anion resulting from deprotonation of the carboxy group of 20-hydroxyicosanoic acid. The major species at pH 7.3. It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  .


The molecule <smiles>OC(=O)CC(=N)C(O)=O</smiles> <smiles>OC(=O)CC(=N)C(O)=O</smiles> is A succinic acid derivative having an imino group at the 2-position. It has the role of Escherichia coli metabolite . Its functional parent is succinic acid . It is a conjugate acid of iminoaspartate . It is a conjugate acid of iminoaspartate(1-) .  It is also related to or classified as ketimine  . It is also related to or classified as aspartic acid derivative , C4-dicarboxylic acid .


The molecule <smiles>[H][C@]12Oc3cc4OCOc4cc3[C@@]1(O)COc1cc(O)ccc21</smiles> <smiles>[H][C@]12Oc3cc4OCOc4cc3[C@@]1(O)COc1cc(O)ccc21</smiles> is A member of the class of pterocarpans that is (6aS,11aS)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene which is substituted by a hydroxy group at position 3, a second hydroxy group at position 6a (resulting in the CIP stereochemical designation changing to R,R), and a methylenedioxy group at positions 8-9. It is a metabolite of the pea phytoalexin (+)-pisatin, produced by the pea-pathogenic Fusarium oxysporum forma specialis pisi, and a number of other fungi, including Fusarium anruioides, Fusarium avenaceum, Mycosphaerella pinodes, and Stemphylium botryosum. Its functional parent is (+)-maackiain . It is also related to or classified as pterocarpans  . It is also related to or classified as tertiary alcohol  .


The molecule <smiles>S(OCC1(OC(C(O)C1O)CO)OC2OC(C(O)C(O)C2O)CO)(O)(=O)=O</smiles> <smiles>S(OCC1(OC(C(O)C1O)CO)OC2OC(C(O)C(O)C2O)CO)(O)(=O)=O</smiles> is {[3,4-dihydroxy-5-(hydroxymethyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}sulfonic acid. It is also related to or classified as carbohydrate sulfate , disaccharide derivative .


The molecule <smiles>[NH3+][C@@H](CO)C(O)=O</smiles> <smiles>[NH3+][C@@H](CO)C(O)=O</smiles> is A serinium that is the conjugate acid of L-serine, obtained by protonation of the amino group. It is a conjugate acid of L-serine . It is also related to or classified as serinium  .


The molecule <smiles>N([C@@H](CCC(N)=O)C(=O)O)C(CCCOC=1C=CC(=CC1Cl)Cl)=O</smiles> <smiles>N([C@@H](CCC(N)=O)C(=O)O)C(CCCOC=1C=CC(=CC1Cl)Cl)=O</smiles> is an N(2)-acyl-L-glutamine that is L-glutamine in which one of the hydrogens of the alpha-amino group has been replaced by a 4-(2,4-dichlorophenoxy)butanoyl group. Its functional parent is 2,4-DB . It is a conjugate acid of N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine(1-) . It is also related to or classified as N(2)-acyl-L-glutamine  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as aromatic ether .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4-fluoro-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S1C(=C(C(=O)C[C@@H]1C)C(=O)C)C</smiles> <smiles>S1C(=C(C(=O)C[C@@H]1C)C(=O)C)C</smiles> is Citreothiopyrane A. It is also related to or classified as organosulfur heterocyclic compound , organic heteromonocyclic ring .


The molecule <smiles>[H]C([H])(C([H])([H])[C@]([H])(O)CN)[C@@]([H])(N)C=O</smiles> <smiles>[H]C([H])(C([H])([H])[C@]([H])(O)CN)[C@@]([H])(N)C=O</smiles> is A tetradeoxyhexose carrying amino substituents at positions 2 and 6 and deoxygenated at positions 2, 3, 4 and 6. It is also related to or classified as amino monosaccharide , tetradeoxyhexose derivative .


The molecule <smiles>C=1(C=CC(=CC1O)/C=C(/C(NCC=2C=CC=CC2)=O)\C#N)O</smiles> <smiles>C=1(C=CC(=CC1O)/C=C(/C(NCC=2C=CC=CC2)=O)\C#N)O</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoic acid with the amino group of benzylamine. It has the role of geroprotector . It has the role of antioxidant . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It has the role of STAT3 inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as nitrile  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as catechols  . It is also related to or classified as enamide  .


The molecule <smiles>O(C1C2(C3C(C4C(C(CC4)C(C5OC(=O)C(=C(C5)C)CO)C)(CC3)C)CC=C2CC(OC6OC(C(O)C(O)C6O)CO)C1)C)C(=O)C</smiles> <smiles>O(C1C2(C3C(C4C(C(CC4)C(C5OC(=O)C(=C(C5)C)CO)C)(CC3)C)CC=C2CC(OC6OC(C(O)C(O)C6O)CO)C1)C)C(=O)C</smiles> is 1-Acetyl-3,27-dihydroxywitha-5,24-dienolide 3-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as withanolide .


The molecule <smiles>OC(=O)CNCP(O)(O)=O</smiles> <smiles>OC(=O)CNCP(O)(O)=O</smiles> is A phosphonic acid resulting from the formal oxidative coupling of the methyl group of methylphosphonic acid with the amino group of glycine. It is one of the most commonly used herbicides worldwide, and the only one to target the enzyme 5-enolpyruvyl-3-shikimate phosphate synthase (EPSPS). It has the role of EC 2.5.1.19 (3-phosphoshikimate 1-carboxyvinyltransferase) inhibitor . It has the role of herbicide . It has the role of agrochemical . It is a conjugate acid of glyphosate(1-) . It is a conjugate acid of glyphosate(2-) .  It is also related to or classified as phosphonic acid  . It is also related to or classified as glycine derivative .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COP([O-])([O-])=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COP([O-])([O-])=O</smiles> is A steroid phosphate oxoanion which is the dianion obtained by deprotonation of the phosphate OH groups of cortisol phosphate. It is also related to or classified as steroid phosphate oxoanion .


The molecule <smiles>COC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide consisting of pyrimidine having a methoxy substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a renal agent and a leprostatic drug. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.


The molecule <smiles>CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC</smiles> is a phenothiazine derivative having a methylsulfanyl subsitituent at the 2-position and a (1-methylpiperidin-2-yl)ethyl] group at the N-10 position. It has a role as a serotonergic antagonist, a H1-receptor antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist, a first generation antipsychotic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor. It is a member of phenothiazines and a member of piperidines. It contains a methylsulfanyl group.


The molecule <smiles>OC=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5OC[C@@]([C@@]5([H])O)(CO)O</smiles> <smiles>OC=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5OC[C@@]([C@@]5([H])O)(CO)O</smiles> is A viscumneoside that is homoeriodictyol in which the hydroxy group at position 7 has been converted into the corresponding beta-D-glucopyranoside, the 2-hydroxy group of which has been converted to its beta-D-apiofuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has the role of plant metabolite . Its functional parent is beta-D-apiose . Its functional parent is homoeriodictyol .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as viscumneoside , flavanone glycoside .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H]1O)CCC(=O)O)CCC(=O)CCCCC(=O)O)O</smiles> is a prostanoid that is prostaglandin E2-UM in which the oxo group at position 9 has been reduced to the corresponding alcohol (alpha-configuration). It has a role as a metabolite. It is a prostanoid, an oxo dicarboxylic acid, a secondary alcohol and a ketone.


The molecule <smiles>[H]C1(CCC2([H])C3([H])CCC4([H])CC(CCC4(C)C3([H])CCC12C)NC(C)=O)C(C)N(C)C</smiles> <smiles>[H]C1(CCC2([H])C3([H])CCC4([H])CC(CCC4(C)C3([H])CCC12C)NC(C)=O)C(C)N(C)C</smiles> is A steroid alkaloid that is 5alpha-pregnane substituted by an acetylamino group at position 3beta, a methyl group at position 20S, and a dimethylamino group at position 21. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of plant metabolite .   It is also related to or classified as aza-steroid  . It is also related to or classified as acetamides , steroid alkaloid , tertiary amino compound .


The molecule <smiles>Oc1ccc2ccccc2c1\N=N\c1ccccc1</smiles> <smiles>Oc1ccc2ccccc2c1\N=N\c1ccccc1</smiles> is Sudan I. It has the role of dye . Its functional parent is 2-naphthol . It is also related to or classified as monoazo compound .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)[O-]</smiles> is a monohydroxybenzoate that is the conjugate base of salicylic acid. It has a role as a plant metabolite. It is a conjugate base of a salicylic acid.


The molecule <smiles>C(CCC)C[C@H]1[C@@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O1</smiles> <smiles>C(CCC)C[C@H]1[C@@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O1</smiles> is A 14,15-EET(1-) that is the conjugate base of (14R,15S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 14,15-EET(1-)  .


The molecule <smiles>CC(C)[C@H]1CC[C@]2([C@@H]1[C@@H]3[C@](CC[C@]2(O3)O)(C)O)C</smiles> is an organic heterotricyclic compound and sesquiterpenoid that is 11-oxatricyclo[5.3.1.0(2,6)]undecane-1,8-diol which is substituted by methyl groups at positions 5 and 8, and by an isopropyl group at position 5. The absolute stereochemistry is not known; it is either 1R,2S,5R,6R,7R,8R (as shown), or the enantiomer. It has a role as a plant metabolite. It is a sesquiterpenoid, a lactol, a tertiary alcohol and an organic heterotricyclic compound.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C</smiles> is a oxysterol that is cholesterol in which the hydrogen at the 4beta position has been replaced by a hydroxy group. A metabolite of cholesterol formed by the drug-metabolizing enzyme cytochrome P450 3A4, it is one of the major oxysterols in the human circulation. It has a role as a human metabolite. It is an oxysterol, a 3beta-sterol, a diol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.


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)C(=O)C3CCCCC3</smiles> <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)C(=O)C3CCCCC3</smiles> is N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Fe]</smiles> is an iron group element atom that has atomic number 26. It has a role as a micronutrient and an Escherichia coli metabolite.


The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@@H](O)[C@H]3C1=CO[C@@H](C)C3</smiles> <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@@H](O)[C@H]3C1=CO[C@@H](C)C3</smiles> is Biatriosporin J. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is a C5-acylcarnitine in which the acyl group specified is pivaloyl. It has a role as a metabolite. It derives from a pivalic acid.


The molecule <smiles>C1(=C(C(CCC1(C)C)(O)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C</smiles> <smiles>C1(=C(C(CCC1(C)C)(O)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C</smiles> is A beta-carotene carrying two additional hydroxy substituents at position 4. Its functional parent is beta-carotene . It is also related to or classified as cyclic carotene .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A quercetin O-glycoside that is quercetin with a beta-D-galactosyl residue attached at position 3. Isolated from Artemisia capillaris, it exhibits hepatoprotective activity. It has the role of hepatoprotective agent . It has the role of plant metabolite . It is also related to or classified as beta-D-galactoside  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as monosaccharide derivative , quercetin O-glycoside .


The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C=C/C[C@H]1O[C@@H]1CCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/C=C/C[C@H]1O[C@@H]1CCC(O)=O</smiles> is A leukotriene whose structure comprises leukotriene A4 having a (4R,5R)-epoxy group. Its functional parent is leukotriene A4 . It is also related to or classified as leukotriene  . It is also related to or classified as polyunsaturated fatty acid , epoxy fatty acid .


The molecule <smiles>[C@@H](CCC(N)=O)(NC(=O)CCCC1=CNC2=CC=CC=C21)C(O)=O</smiles> <smiles>[C@@H](CCC(N)=O)(NC(=O)CCCC1=CNC2=CC=CC=C21)C(O)=O</smiles> is an N(2)-acyl-L-glutamine that has 4-(1H-indol-3-yl)butanoyl as the acyl group. Its functional parent is indole-3-butyric acid . It is a conjugate acid of N(2)-[4-(indol-3-yl)butanoyl]-L-glutaminate . It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as N(2)-acyl-L-glutamine  . It is also related to or classified as indoles .


The molecule <smiles>OC(=O)C1(CC1(Cl)Cl)c1ccccc1</smiles> <smiles>OC(=O)C1(CC1(Cl)Cl)c1ccccc1</smiles> is 2,2-dichloro-1-phenylcyclopropanecarboxylic acid. Its functional parent is cyclopropanecarboxylic acid . It is also related to or classified as organochlorine compound  .


The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@@H](O)[C@H]3[C@@H]1CO[C@H](C3)C</smiles> <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@@H](O)[C@H]3[C@@H]1CO[C@H](C3)C</smiles> is Biatriosporin I. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O</smiles> <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O</smiles> is phyllohydroquinone.  It is also related to or classified as naphthohydroquinone  . It is also related to or classified as polyprenylhydroquinone .


The molecule <smiles>[O-]C(=O)C[NH2+]CC([O-])=O</smiles> <smiles>[O-]C(=O)C[NH2+]CC([O-])=O</smiles> is an ammonium ion resulting from the protonation of the nitrogen atom of iminodiacetate. The major species at pH 7.3. It is a conjugate acid of iminodiacetate . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C=C4C=CN3C5=C2C6=CC(=C(C=C6OC5=O)OS(=O)(=O)O)OC)OC)OC)O</smiles> is a heterocyclyl sulfate that acts as a HIV-1 integrase inhibitor. It has a role as a HIV-1 integrase inhibitor. It is an alkaloid, a heterocyclyl sulfate, a delta-lactone and a member of guaiacols. It is a conjugate acid of a lamellarin alpha 20-sulfate(1-).


The molecule <smiles>COc1ccc(C=CC)cc1</smiles> <smiles>COc1ccc(C=CC)cc1</smiles> is A monomethoxybenzene that is methoxybenzene substituted by a prop-1-en-1-yl group at position 4. It has the role of plant metabolite . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>O=C1C=C2CCNC2=CC1=O</smiles> <smiles>O=C1C=C2CCNC2=CC1=O</smiles> is A member of the class of indoledione that is 2,3,5,6-tetrahydro-1H-indole carrying oxo groups at positions 5 and 6; major microspecies at pH 7.3. It is an endogenous compound formed during dopamine oxidation and can induce neurotoxicity under certain aberrant conditions and induce Parkinson-like syndrome. It has the role of neurotoxin . It is also related to or classified as indoledione , orthoquinones .


The molecule <smiles>C(CCC)C[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O1</smiles> <smiles>C(CCC)C[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O1</smiles> is A 14,15-EET(1-) that is the conjugate base of (14S,15R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 14,15-EET(1-)  .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)[O-])NP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is a doubly-charged alpha-amino-acid anion arising from deprotonation of the carboxy and phosphate groups of N-adenylyl-L-phenylalanine; major species at pH 7.3. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a N-adenylyl-L-phenylalanine.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10R)-9-[(dimethylamino)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-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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[C@H](C[N+](C)(C)C)O)O</smiles> is an acyl-CoA oxoanion obtained from (R)-carnitinyl-CoA betaine in which three protons have been removed from the phosphate groups. It is a conjugate base of a (R)-carnitinyl-CoA betaine.


The molecule <smiles>[Ca++].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O</smiles> <smiles>[Ca++].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O</smiles> is calcium sulfate dihydrate. It is also related to or classified as calcium salt , hydrate .


The molecule <smiles>C1(=C(C(CCC1(C)C)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C</smiles> <smiles>C1(=C(C(CCC1(C)C)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C</smiles> is A beta-carotene carrying one additional hydroxy substituent at position 4. Its functional parent is beta-carotene . It is also related to or classified as cyclic carotene .


The molecule <smiles>C(CCC)C/C=C\C[C@@H]1[C@H](C/C=C\C/C=C\CCCC([O-])=O)O1</smiles> <smiles>C(CCC)C/C=C\C[C@@H]1[C@H](C/C=C\C/C=C\CCCC([O-])=O)O1</smiles> is an 11,12-EET(1-) that is the conjugate base of (11S,12R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 11,12-EET(1-)  .


The molecule <smiles>O=C1NC=CC=C1C(O)=O</smiles> <smiles>O=C1NC=CC=C1C(O)=O</smiles> is 2-Hydroxynicotinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>OCc1c[nH]cn1</smiles> <smiles>OCc1c[nH]cn1</smiles> is A member of the class of imidazoles that is 1H-imidazole substituted by a hydroxymethyl group at position 4. It is also related to or classified as primary alcohol  . It is also related to or classified as imidazoles .


The molecule <smiles>[O-]C(=O)c1c[nH]c(=O)[nH]c1=O</smiles> <smiles>[O-]C(=O)c1c[nH]c(=O)[nH]c1=O</smiles> is the conjugate base of uracil-5-carboxylic acid; major species at pH 7.3. It is also related to or classified as pyrimidinecarboxylate anion .


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@@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]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]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[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]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]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino heptasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->2)-alpha-D-Man group. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino heptasaccharide .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)CCOCP(=O)(O)O)N</smiles> is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens has been replaced by a 2-(6-amino-9H-purin-9-yl)ethoxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(t-butoxycarbonyloxymethyl) ester (dipivoxil ester) prodrug is used to treat chronic hepatitis B viral infection. It has a role as a HIV-1 reverse transcriptase inhibitor, a drug metabolite, an antiviral drug, a nephrotoxic agent and a DNA synthesis inhibitor. It is a member of 6-aminopurines, an ether and a member of phosphonic acids. It derives from an adenine. It is a conjugate acid of an adefovir(1-).


The molecule <smiles>O=C1NC=C(N=C1)C(=O)N</smiles> <smiles>O=C1NC=C(N=C1)C(=O)N</smiles> is 5-Hydroxypyrazinamide. It is also related to or classified as carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10R)-16-[[4-(dimethylamino)-1-oxobutyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(/C=C/C=C(/C(=O)O)\\O)C(=O)O</smiles> is a dicarboxylic acid that is 2-hydroxyhepta-2,4-diene in which the two terminal methyl groups are replaced by carboxy groups (the 2Z,4E-geoisomer). It has a role as a mouse metabolite. It is an enol and a polyunsaturated dicarboxylic acid. It is a conjugate acid of a 2-hydroxyhepta-2,4-dienedioate. It is a tautomer of a 2-oxohept-4-ene-1,7-dioic acid.


The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)C([O-])=O)O[C@@H]([C@H]1O)C([O-])=O</smiles> <smiles>O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)C([O-])=O)O[C@@H]([C@H]1O)C([O-])=O</smiles> is A flavonoid oxoanion that is a trianionic form of luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)]. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3=[NH+]C(=C4CCCN4C3)O</smiles> is a member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a (1-hydroxy-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-3-yl)methyl group at position 3. It is a member of indoles, a pyrrolopyrazine, an organic cation and an organic hydroxy compound.


The molecule <smiles>[C@@H](CO/C=C\CCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCCCCCCCCCCCCCC)=O</smiles> <smiles>[C@@H](CO/C=C\CCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCCCCCCCCCCCCCC)=O</smiles> is A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and hexadecanoyl respectively. Its functional parent is hexadecanoic acid . It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C=1(C(CCC(C1C)=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(CCC(C2C)(O)O)(C)C)\C)\C)/C)/C</smiles> <smiles>C=1(C(CCC(C1C)=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(CCC(C2C)(O)O)(C)C)\C)\C)/C)/C</smiles> is A member of the class of carotenone that is echinenone carrying two additional hydroxy substituents at position 4'. Its functional parent is echinenone .  It is also related to or classified as enone  . It is also related to or classified as carotenone .


The molecule <smiles>C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])C[C@H]([C@]([C@@H]4[N+]#[C-])(C)C=C)Cl)[H])=C(N3)C(C)(C)C=C</smiles> <smiles>C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])C[C@H]([C@]([C@@H]4[N+]#[C-])(C)C=C)Cl)[H])=C(N3)C(C)(C)C=C</smiles> is ambiguine A.  It is also related to or classified as isocyanide  . It is also related to or classified as ambiguine , organic heterotetracyclic compound .


The molecule <smiles>O=C1[C@H]2[C@@](OCC1)(C=C[C@@H]3[C@@H]2CC[C@@H]([C@H]3O)C)C</smiles> <smiles>O=C1[C@H]2[C@@](OCC1)(C=C[C@@H]3[C@@H]2CC[C@@H]([C@H]3O)C)C</smiles> is Zosteropenilline A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OC)O)NC(=O)CC(C)(C)O</smiles> is an amino monosaccharide consisting of D-glucose having a 3-hydroxy-3-methylbutanamido group at the 4-position, a 2-O-methyl group and lacking the 6-hydroxy group.


The molecule <smiles>O[C@@H](CCCCCCCC)/C=C/C=C\C=C\[C@H](O)CCCC(O)=O</smiles> <smiles>O[C@@H](CCCCCCCC)/C=C/C=C\C=C\[C@H](O)CCCC(O)=O</smiles> is LTB3. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C</smiles> <smiles>COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C</smiles> is pyrethrin II. Its functional parent is pyrethrin I . It is also related to or classified as pyrethrins  .


The molecule <smiles>[Na+].[Na+].[Na+].F[Al-3](F)(F)(F)(F)F</smiles> <smiles>[Na+].[Na+].[Na+].F[Al-3](F)(F)(F)(F)F</smiles> is trisodium hexafluoroaluminate. It is also related to or classified as inorganic sodium salt , perfluorometallate salt .


The molecule <smiles>[NH3+][C@@H](CCSC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCSC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is dizwitterionic form of L-cystathionine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)CNc1ccccc1C([O-])=O</smiles> <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)CNc1ccccc1C([O-])=O</smiles> is an organophosphate oxoanion resulting from the removal of a total of three protons from the phosphate and carboxy groups of 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC(=C(C=C1\C(\[H])=C(/[H])\C(=O)O[C@@]2(CC(C[C@]([H])(C2([H])O)OC(/C(=C(\[H])/C=3C=CC(=C(C3)O)O)/[H])=O)(C(=O)O)OC(/C(=C(\[H])/C=4C=CC(=C(C4)O)O)/[H])=O)[H])O)O</smiles> <smiles>C1=CC(=C(C=C1\C(\[H])=C(/[H])\C(=O)O[C@@]2(CC(C[C@]([H])(C2([H])O)OC(/C(=C(\[H])/C=3C=CC(=C(C3)O)O)/[H])=O)(C(=O)O)OC(/C(=C(\[H])/C=4C=CC(=C(C4)O)O)/[H])=O)[H])O)O</smiles> is 1,3,5-Tricaffeoylquinic acid is a tricaffeoylquinic acid derivative isolated from H. populifolium with anti-HIV effect. It is also related to or classified as organic molecular entity .


The molecule <smiles>OC(=O)CCCc1c[nH]c2ccccc12</smiles> <smiles>OC(=O)CCCc1c[nH]c2ccccc12</smiles> is A indol-3-yl carboxylic acid that is butanoic acid carrying a 1H-indol-3-yl substituent at position 1. It has the role of auxin . It has the role of plant hormone . It has the role of plant metabolite . Its functional parent is butyric acid . It is a conjugate acid of indole-3-butyrate . It is also related to or classified as indol-3-yl carboxylic acid .


The molecule <smiles>[H]C([H])(C=O)[C@@]([H])(N(C)C)[C@@]([H])(O)[C@@]([H])(C)O</smiles> <smiles>[H]C([H])(C=O)[C@@]([H])(N(C)C)[C@@]([H])(O)[C@@]([H])(C)O</smiles> is A trideoxyhexose deoxygenated at positions 2, 3 and 6; and carrying a 3-dimethylamino substituent. It is also related to or classified as amino monosaccharide , trideoxyhexose derivative .


The molecule <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)c(=O)n1</smiles> <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)c(=O)n1</smiles> is A 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 2'-deoxycytidine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups. It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of dCTP(4-) . It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion .


The molecule <smiles>Cc1ccc(OS(O)(=O)=O)cc1</smiles> <smiles>Cc1ccc(OS(O)(=O)=O)cc1</smiles> is an aryl sulfate that is p-cresol in which the phenolic hydrogen has been replaced by a sulfo group. It has the role of uremic toxin . It has the role of human metabolite . It has the role of gut flora metabolite . Its functional parent is p-cresol . It is a conjugate acid of p-cresol sulfate(1-) . It is also related to or classified as aryl sulfate .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of UDP-2,3-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine; major species at pH 7.3. It is a conjugate base of an UDP-2,3-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine.


The molecule <smiles>CCCC1=C(C(=C(O1)CCC(=O)[O-])C(=O)O)C</smiles> is a dicarboxylic acid monoanion that is the conjugate base of 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid.


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2NC=NC2)CC(C)C</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2NC=NC2)CC(C)C</smiles> is Cis-cyclo-(His,Leu). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC(=O)c1ccc[nH]1</smiles> <smiles>OC(=O)c1ccc[nH]1</smiles> is A pyrrolecarboxylic acid that is 1H-pyrrole carrying a carboxy substituent at position 2. It has the role of plant metabolite . It is a conjugate acid of pyrrole-2-carboxylate . It is also related to or classified as pyrrolecarboxylic acid .


The molecule <smiles>O=[N+]([O-])C1=C(OC)C([N+](=O)[O-])=CC(=C1)C(C=2C3=C(C=CC=C3)NC2)C=4C5=C(C=CC=C5)NC4</smiles> <smiles>O=[N+]([O-])C1=C(OC)C([N+](=O)[O-])=CC(=C1)C(C=2C3=C(C=CC=C3)NC2)C=4C5=C(C=CC=C5)NC4</smiles> is Turbomycin F. It is also related to or classified as aromatic ether , C-nitro compound .


The molecule <smiles>COc1ccc(C[C@@H]2NCCc3cc(OC)c(O)cc23)cc1O</smiles> <smiles>COc1ccc(C[C@@H]2NCCc3cc(OC)c(O)cc23)cc1O</smiles> is (S)-norreticuline. It has the role of EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor . It is also related to or classified as norreticuline  .


The molecule <smiles>Cc1ccccn1</smiles> <smiles>Cc1ccccn1</smiles> is A methylpyridine carrying a methyl substituent at position 2. It is also related to or classified as methylpyridine .


The molecule <smiles>CC(=N)C(O)=O</smiles> <smiles>CC(=N)C(O)=O</smiles> is A dehydroamino acid that is alanine in which the amino group has been oxidised to the corresponding imine. It is a conjugate acid of 2-iminopropanoate .   It is also related to or classified as ketimine  . It is also related to or classified as dehydroamino acid , monocarboxylic acid .


The molecule <smiles>C1=CC=C(C=C1)C2=C(SC(=C2NC(=O)C3=CC=C(C=C3)F)C#N)SCC#N</smiles> <smiles>C1=CC=C(C=C1)C2=C(SC(=C2NC(=O)C3=CC=C(C=C3)F)C#N)SCC#N</smiles> is N-[2-cyano-5-(cyanomethylthio)-4-phenyl-3-thiophenyl]-4-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1=CC(=C2C(=C1)OC3=C(N2)C4=C(C(=C3)[O-])NC(=CC4=O)C(=O)O)C(=O)CC(C(=O)[O-])[NH3+]</smiles> is conjugate base of 5,12-dihydroxanthommatin having anionic carboxy groups and a protonated primary amino group. It is a conjugate base of a 5,12-dihydroxanthommatin.