The molecule <smiles>C[C@@]1(CC(=O)C2=C(C=C(C=C2O1)O)O)[C@H]3CCC(=O)O3</smiles> is an organic heterobicyclic compound that is 2,3-dihydro-4H-chromen-4-one substituted by hydroxy groups at positions 5 and 7, a methyl group at position 2 and a 5-oxotetrahydrofuran-2-yl group at position 2. Isolated from the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a chromanone, an organic heterobicyclic compound, a butan-4-olide and a member of resorcinols.


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=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9S,10S)-16-(benzenesulfonamido)-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-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S1C(=NC(=C1)C(O)=O)C=2SC=CC2</smiles> <smiles>S1C(=NC(=C1)C(O)=O)C=2SC=CC2</smiles> is 2-(2-Thienyl)-1,3-thiazole-4-carboxylic acid. It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>CC(C)CN</smiles> is an alkylamine having isobutyl as the alkyl group. It has been isolated from Sambucus nigra (Elderberry). It has a role as a plant metabolite. It is a conjugate base of a 2-methylpropanaminium.


The molecule <smiles>NCCCCNC(=O)CC[C@H](N)C(O)=O</smiles> <smiles>NCCCCNC(=O)CC[C@H](N)C(O)=O</smiles> is gamma-L-glutamylputrescine. It has the role of Escherichia coli metabolite . It is also related to or classified as L-glutamine derivative , gamma-glutamylputrescine , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>OC(=O)\C=C\C=C</smiles> <smiles>OC(=O)\C=C\C=C</smiles> is the (E)-isomer of penta-2,4-dienoic acid. It is also related to or classified as penta-2,4-dienoic acid  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]4[C@H](O3)CO[C@](O4)(C)C(=O)O)O)NC(=O)C)O</smiles> is an amino trisaccharide consisting of beta-L-rhamnose at the reducing end having a 4,6-O-[(1S)-1-carboxyethylidene]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a carbohydrate derivative and a cyclic ketal.


The molecule <smiles>[H][C@@]12CCC(=C)[C@H](CC\C(C)=C\C(O)=O)[C@@]1(C)CCC(O)C2(C)C</smiles> <smiles>[H][C@@]12CCC(=C)[C@H](CC\C(C)=C\C(O)=O)[C@@]1(C)CCC(O)C2(C)C</smiles> is 3-hydroxylabda-8(20),13-dien-15-oic acid. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO</smiles> is a tetrasaccharide derivative consisting of a dideoxy-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl C7 cyclitol moiety [called valienol (or valienamine)] linked via nitrogen to isomaltotriose. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an EC 3.2.1.1 (alpha-amylase) inhibitor and a hypoglycemic agent. It is a conjugate base of an acarbose(1+).


The molecule <smiles>O=C1[C@]([C@@]2([C@@](CC1)(C=3C(CC2)=C(OC)C(=CC3O)C(C)C)C)[H])(CO)C</smiles> <smiles>O=C1[C@]([C@@]2([C@@](CC1)(C=3C(CC2)=C(OC)C(=CC3O)C(C)C)C)[H])(CO)C</smiles> is A tricyclic diterpenoid having formula C21H30O4, originally isolated from Tripterygium wilfordii. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , cyclic ketone , tricyclic diterpenoid .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC(O)CC=C1</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC(O)CC=C1</smiles> is an acyl-CoA(4-) that is the tetraanion of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)COC)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)COC)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#9. The conjugate base of oscr#9 and the major species at pH 7.3. It is a conjugate base of an oscr#9.


The molecule <smiles>CC(=O)O[C@@H]1[C@H](OC([C@@H]1O)O)COP(=O)([O-])OP(=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 nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 3''-O-acetyl-ADP-D-ribose; major species at pH 7.3. It derives from an ADP-D-ribose(2-).


The molecule <smiles>[H][C@@]1(OC[C@@H](O)[C@H]1c1ccc(O)cc1)[C@H](O)c1ccc(O)c(OC)c1</smiles> <smiles>[H][C@@]1(OC[C@@H](O)[C@H]1c1ccc(O)cc1)[C@H](O)c1ccc(O)c(OC)c1</smiles> is Metasequirin F. It has the role of metabolite . It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCCC(=O)/C=C/C=C\\CCCCCCCC(=O)O</smiles> is an oxooctadecadienoic acid that consists of 9Z,11E-octadecadienoic acid bearing an additional 13-keto substituent. In addtion it has been found as a natural product found in Carthamus oxyacantha. It has a role as a metabolite and a mouse metabolite. It derives from a 13-HODE. It is a conjugate acid of a 13-oxo-9Z,11E-ODE(1-).


The molecule <smiles>CC1=CC[C@@H]2C(=C(C)C)CC[C@]2(CC1)C</smiles> is a carbobicylic compound that is (8aS)-1,2,3,3a,4,5,8,8a-octahydroazulene substituted by a propan-2-ylidene, methyl and methyl groups at positions 1, 3aR and 6, respectively. It has a role as an Aspergillus metabolite. It is a sesquiterpene, a carbocyclic compound and a polycyclic olefin.


The molecule <smiles>Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl</smiles> <smiles>Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl</smiles> is an aromatic ether that is phenol which is substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group. It is widely used as a preservative and antimicrobial agent in personal care products such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes. It has the role of EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor . It has the role of fungicide . It has the role of antibacterial agent . It has the role of xenobiotic . It has the role of antimalarial . It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor . It has the role of persistent organic pollutant . It has the role of drug allergen . It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , monochlorobenzenes .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(5R,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COP(=O)(N)SC</smiles> is an organic thiophosphate resulting from the N-deacylation of the proinsecticide acephate. It has a role as an acaricide, an agrochemical and an avicide. It is an organic thiophosphate, a phosphoramide and an organothiophosphate insecticide.


The molecule <smiles>CCC1CN(C(=O)C(=O)N1)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C)C(=O)O)C(=O)NCCCC[C@@H](C(=O)O)N</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of piperacillin by the epsilon-amino group of the L-lysine molecule. It contains a piperacilloyl group. It derives from a piperacillin.


The molecule <smiles>[H][C@@]1(OC[C@@H](O)[C@H]1c1ccc(O)c(OC)c1)[C@H](O)c1ccc(O)c(OC)c1</smiles> <smiles>[H][C@@]1(OC[C@@H](O)[C@H]1c1ccc(O)c(OC)c1)[C@H](O)c1ccc(O)c(OC)c1</smiles> is Metasequirin E. It has the role of metabolite . It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>BrC(Br)=CCCCCCCCCC#CC#CCCCC(=O)O</smiles> <smiles>BrC(Br)=CCCCCCCCCC#CC#CCCCC(=O)O</smiles> is 18,18-dibromo-17-octadecene-5,7-diynoic acid methyl ester. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>O1[C@H]([C@@H](O)[C@H](O)[C@H]1O)CO</smiles> <smiles>O1[C@H]([C@@H](O)[C@H](O)[C@H]1O)CO</smiles> is an L-xylofuranose that has beta configuration at the anomeric centre. It is also related to or classified as L-xylofuranose  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-(2-fluorophenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O</smiles> is a synthetic galactosylfructose disaccharide used in the treatment of constipation and hepatic encephalopathy. It has a role as a laxative and a gastrointestinal drug.


The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]</smiles> is an organic chloride salt having N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium as the counterion. An amphoteric dye commonly used as a fluorochrome. It has a role as a fluorochrome, a fluorescent probe and a histological dye. It is an organic chloride salt and a xanthene dye. It contains a rhodamine B(1+).


The molecule <smiles>C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5.C(C(=O)O)C(CC(=O)O)(C(=O)O)O</smiles> is a citrate salt of tandospirone , comprising equimolar amounts of citric acid and tandospirone. It is an anxiolytic drug used in the treatment of anxiety disorders. It has a role as an anxiolytic drug and an antidepressant. It contains a tandospirone(1+).


The molecule <smiles>COc1cc(\C=C\[C@H]([C@H](O)CO)c2ccc(O)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(\C=C\[C@H]([C@H](O)CO)c2ccc(O)c(OC)c2)ccc1O</smiles> is Metasequirin D. It has the role of metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O</smiles> <smiles>CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O</smiles> is 5-acetamido-6-formamido-3-methyluracil. It has the role of mouse metabolite . Its functional parent is uracil . It is also related to or classified as formamidopyrimidine .


The molecule <smiles>O1[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A beta-D-Glcp-(1->6)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is beta-D-glucose . Its functional parent is alpha-D-galactose . It is also related to or classified as beta-D-Glcp-(1->6)-D-Galp  .


The molecule <smiles>[O-][Mo](=O)(=O)[O-]</smiles> is a divalent inorganic anion obtained by removal of both protons from molybdic acid It has a role as an Escherichia coli metabolite. It is a divalent inorganic anion and a molybdenum oxoanion. It is a conjugate base of a hydrogenmolybdate.


The molecule <smiles>C/C(=C\\C(=O)O)/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O</smiles> is the S-(trans-3-methylglutaconyl) derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a coenzyme A and an (E)-3-methylglutaconic acid. It is a conjugate acid of a trans-3-methylglutaconyl-CoA(5-).


The molecule <smiles>CC(C)[C@@H]1C=CC(=C)[C@]11CCC(=CC1)C(O)=O</smiles> <smiles>CC(C)[C@@H]1C=CC(=C)[C@]11CCC(=CC1)C(O)=O</smiles> is (-)-rel-acora-2,4(14),8-trien-15-oic acid. It has the role of metabolite . It is also related to or classified as enol ether  . It is also related to or classified as enone  .


The molecule <smiles>C[C@H]1[C@@H]([C@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)O)O</smiles> is a dTDP-sugar having beta-L-mycarose as the sugar component. It has a role as a metabolite. It is a conjugate acid of a dTDP-beta-L-mycarose(2-).


The molecule <smiles>CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3</smiles> is a member of the class of thiazolidenediones that is 1,3-thiazolidine-2,4-dione substituted by a benzyl group at position 5 which in turn is substituted by a 2-(5-ethylpyridin-2-yl)ethoxy group at position 4 of the phenyl ring. It exhibits hypoglycemic activity. It has a role as an insulin-sensitizing drug, an EC 2.7.1.33 (pantothenate kinase) inhibitor and a xenobiotic. It is a member of thiazolidinediones, an aromatic ether and a member of pyridines.


The molecule <smiles>[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(=O)OC)O2</smiles> <smiles>[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(=O)OC)O2</smiles> is the methyl ester of amphotericin B. It has the role of metabolite . It has the role of antiinfective agent . It has the role of antifungal agent . Its functional parent is amphotericin B . It is also related to or classified as macrolide  . It is also related to or classified as methyl ester  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=NC=C4</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC\\1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)C=O)C=C)C)C)CCC(=O)O)/N/C1=C\\C4=NC(=O)C(=C4C=C)C)CCC(=O)O</smiles> is a linear tetrapyrrole obtained by the enzymic degradation of heme by Mycobacterium tuberculosis enzyme MhuD. It is an arenecarbaldehyde, an aromatic ketone, a dicarboxylic acid and a linear tetrapyrrole. It is a conjugate acid of a mycobilin b(2-).


The molecule <smiles>[H][C@@]12CCC3=C(C[C@H](O)[C@@](C)(C3)C=C)[C@@]1(C)CCC[C@@]2(C)C(O)=O</smiles> <smiles>[H][C@@]12CCC3=C(C[C@H](O)[C@@](C)(C3)C=C)[C@@]1(C)CCC[C@@]2(C)C(O)=O</smiles> is 12alpha-hydroxy-8,15-isopimaradien-18-oic acid. It has the role of metabolite . It is also related to or classified as diterpenoid  .


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)CC(C4=CC=C(C=C4)O)O)O</smiles> is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(4-hydroxyphenyl)propionic acid. It is a conjugate acid of a 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA(4-).


The molecule <smiles>CC(=O)Nc1ccc(OS(O)(=O)=O)cc1</smiles> <smiles>CC(=O)Nc1ccc(OS(O)(=O)=O)cc1</smiles> is an aryl sulfate that is paracetamol in which the hydroxy group has been replaced by a sulfooxy group. It has the role of drug metabolite . Its functional parent is paracetamol . It is also related to or classified as acetamides , aryl sulfate .


The molecule <smiles>CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O</smiles> is an organic disulfide that consists of two molecules of pantothenic acid linked by amide bonds to a cysteamine disulfide bridging group. It has a role as a nutraceutical and a coenzyme. It derives from a pantothenic acid.


The molecule <smiles>[H][C@@]12CCC(=C)[C@H](CC\C(C)=C\C(O)=O)[C@@]1(C)CC[C@@H](C)[C@@]2(C)O</smiles> <smiles>[H][C@@]12CCC(=C)[C@H](CC\C(C)=C\C(O)=O)[C@@]1(C)CC[C@@H](C)[C@@]2(C)O</smiles> is Metasequoic acid C, (rel)-. It has the role of metabolite . It is also related to or classified as carbocyclic fatty acid .


The molecule <smiles>CC[C@H]1CCC[C@H](CC[C@@H]([C@H](C(=O)NCCC1)C)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)NC)O)C</smiles> is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, methyl group at positions 3 and 7 and a 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,7R,11S stereoisomer). It is isolated from the fermentation broth of Nonomuraea turkmeniaca MA7364 and exhibits anthelminthic activity. It has a role as a metabolite and an anthelminthic drug. It is an aminoglycoside, a lactam and a macrocycle. It derives from a fluvirucin A1.


The molecule <smiles>[O-]C(=O)\C=C\C=C/C([O-])=O</smiles> <smiles>[O-]C(=O)\C=C\C=C/C([O-])=O</smiles> is A muconate that is the dianion obtained by the deprotonation of both the carboxy groups of cis,trans-muconic acid. It has the role of human xenobiotic metabolite . It is also related to or classified as muconate  . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C1=C[C@@H]([C@@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> <smiles>C1=C[C@@H]([C@@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[H]\C(C)=C(/C)C(O)=O</smiles> <smiles>[H]\C(C)=C(/C)C(O)=O</smiles> is the (Z)-isomer of 2-methylbut-2-enoic acid. It is found in plant species of the family Apiaceae. It has the role of plant metabolite . Its functional parent is isocrotonic acid . It is also related to or classified as 2-methylbut-2-enoic acid  .


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@H](C(C)(C)O)[C@@]4(CCC(O)=O)C[C@@]34CC[C@]12C)[C@H](C)CCC(CC)C(C)=C</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@H](C(C)(C)O)[C@@]4(CCC(O)=O)C[C@@]34CC[C@]12C)[C@H](C)CCC(CC)C(C)=C</smiles> is Metaseglyptorin A. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>C([C@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O</smiles> is the (1R,2R)-stereoisomer of isocitric acid. It is a conjugate acid of a L-erythro-isocitrate(3-). It is an enantiomer of a D-erythro-isocitric acid.


The molecule <smiles>C(C(C(C(C(/C=N/O)O)O)O)O)O</smiles> is a pentol consisting of 1-(hydroxyimino)hexane with five hydroxy substituents placed at positions 2, 3, 4, 5 and 6. It is an aliphatic aldoxime, a pentol and an aldohexose derivative.


The molecule <smiles>CC1=CC(=O)N(C(=C1)CC(C)CC(C)(C)C)[O-].C(CO)[NH3+]</smiles> is an organoammonium salt that is the ethanolamine salt of piroctone. It has a role as an antiseborrheic and a drug allergen. It is an organoammonium salt and a hydroxypyridone antifungal drug. It contains an ethanolaminium(1+) and a piroctone.


The molecule <smiles>CC1=CNN=C1</smiles> is a member of the class of pyrazoles that is 1H-pyrazole substituted by a methyl group at position 4. It has a role as an antidote, a protective agent and an EC 1.1.1.1 (alcohol dehydrogenase) inhibitor. It derives from a hydride of a 1H-pyrazole.


The molecule <smiles>C1=CC(=C(C=C1CC(C(=O)O)N)O)O</smiles> is a hydroxyphenylalanine carrying hydroxy substituents at positions 3 and 4 of the benzene ring. It has a role as a human metabolite. It is a hydroxyphenylalanine, a tyrosine derivative and a non-proteinogenic alpha-amino acid.


The molecule <smiles>[H][C@@]1(O[C@H](C)\C=C\[C@@]2(O)[C@H](CO)CC(=O)CC2(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(O[C@H](C)\C=C\[C@@]2(O)[C@H](CO)CC(=O)CC2(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Lauroside B. It has the role of metabolite . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>C[C@H]([C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC)OC(=O)C</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of 19-O-acetylhoerhammericine. The major species at pH 7.3. Note the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19-acetoxy group on CHEBI:144372. It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a 19-O-acetylhoerhammericine.


The molecule <smiles>C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\OCC(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O</smiles> is a third-generation cephalosporin antibiotic bearing vinyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used in the treatment of gonorrhoea, tonsilitis, pharyngitis, bronchitis, and urinary tract infections. It has a role as an antibacterial drug and a drug allergen.


The molecule <smiles>[H][C@@]12CC3=C(C)C(=O)O[C@@]3(O)C[C@@]1(C)CCCC2=C</smiles> <smiles>[H][C@@]12CC3=C(C)C(=O)O[C@@]3(O)C[C@@]1(C)CCCC2=C</smiles> is Atractylenolide III. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O</smiles> is a tertiary alcohol and a quaternary ammonium ion. It has a role as an anti-ulcer drug, a muscarinic antagonist and an antispasmodic drug.


The molecule <smiles>C1=C(C(=CC(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O</smiles> is a tetracarboxylic acid that is benzene substituted by four carboxy groups at positions 1, 2, 4 and 5 respectively. It is a member of benzoic acids and a tetracarboxylic acid.


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C=C[C@@H]3C=C[C@@H](O)CCC[C@@H](C1)O)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C=C[C@@H]3C=C[C@@H](O)CCC[C@@H](C1)O)CC(C)C</smiles> is Phomopsisin C. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>O=C(N1[C@H](CN(C(=O)/C=C/C2=CC=CC=C2)[C@H](C1)CC3=CC=CC=C3)CC4=CC(OC)=C5OCOC5=C4)/C=C/C6=CC=CC=C6</smiles> <smiles>O=C(N1[C@H](CN(C(=O)/C=C/C2=CC=CC=C2)[C@H](C1)CC3=CC=CC=C3)CC4=CC(OC)=C5OCOC5=C4)/C=C/C6=CC=CC=C6</smiles> is Hancockiamide I. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N</smiles> is an amino cyclitol glycoside that is 4,6-diaminocyclohexane-1,2,3-triol having a 2,6-diamino-2,6-dideoxy-alpha-D-glucosyl residue attached at position 1 and a beta-D-ribosyl residue attached at position 2. It is an antibiotic produced by Streptomyces ribosidificus (formerly S. thermoflavus). It has a role as a metabolite, an antimicrobial agent and an antibacterial drug. It is an amino cyclitol glycoside and an aminoglycoside antibiotic. It is a conjugate base of a ribostamycin(4+).


The molecule <smiles>[H][C@@]12[C@H](CC(C)=CCC[C@@H](C)\C=C\[C@@]1(C)CC[C@H]2C(C)(C)O)OC(C)=O</smiles> <smiles>[H][C@@]12[C@H](CC(C)=CCC[C@@H](C)\C=C\[C@@]1(C)CC[C@H]2C(C)(C)O)OC(C)=O</smiles> is (1R,2E,4R,7E,10S,11S,12R)-10-acetoxy-18-hydroxy-2,7-dolabelladiene. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of Ponceau S. It is a conjugate base of a Ponceau S (acid form).


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)COC)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)COC)C)OC)C</smiles> is N-[(5R,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1OCC2=CC[C@@H]3[C@@](C2=C1)(CCC[C@@]3(C(=O)O)C)C</smiles> <smiles>O=C1OCC2=CC[C@@H]3[C@@](C2=C1)(CCC[C@@]3(C(=O)O)C)C</smiles> is Oidiodendronic acid. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is an alpha-D-Galp-(1->6)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-galactose . It is also related to or classified as alpha-D-Galp-(1->6)-D-Galp  .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)O)O</smiles> is a cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 3',5'-linkages. It is an adenyl ribonucleotide, a cyclic purine dinucleotide and a guanyl ribonucleotide. It is a conjugate acid of a c-GMP-AMP(2-).


The molecule <smiles>[H][C@@]12CCC(C)=CCC[C@@H](C)\C=C\[C@@]1(C)CC[C@H]2C(C)(C)O</smiles> <smiles>[H][C@@]12CCC(C)=CCC[C@@H](C)\C=C\[C@@]1(C)CC[C@H]2C(C)(C)O</smiles> is (1R,2E,4R,7E,11S,12R)-18-hydroxy-2,7-dolabelladiene. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CC(=O)C1=NCCCC1</smiles> is a tetrahydropyridine compound, bearing an acetyl group in the 6-position. It has a role as a Maillard reaction product. It is a tautomer of a 6-acetyl-1,2,3,4-tetrahydropyridine.


The molecule <smiles>[O-]C(=O)\C=C\C=C\C([O-])=O</smiles> <smiles>[O-]C(=O)\C=C\C=C\C([O-])=O</smiles> is A muconate that is the dianion obtained by the deprotonation of both the carboxy groups of trans,trans-muconic acid. It has the role of human xenobiotic metabolite . It is also related to or classified as muconate  . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> is N-[(2R,3R,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>C1=CC=C2C(=C1)C=C(N2)/C=C/C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by an indol-2-yl group. It is an alpha,beta-unsaturated monocarboxylic acid and a member of indoles. It derives from an acrylic acid.


The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])C[NH+]=C(N)NO</smiles> is conjugate acid of N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine having an anionic carboxy group and protonated amiino and guanidino groups. It is the principal microspecies present at pH 7.3. It is a conjugate acid of a N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine.


The molecule <smiles>[H][C@@]12CCC(C)=CCC[C@@H](C)\C=C\[C@@]1(C)CC[C@H]2C(C)=C</smiles> <smiles>[H][C@@]12CCC(C)=CCC[C@@H](C)\C=C\[C@@]1(C)CC[C@H]2C(C)=C</smiles> is rel-(1R,2E,4R,7E,11S,12R)-2,7,18-Dolabellatriene. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C[C@H]1CC[C@@]2([C@H]1C[C@@H](CCC2=C)C(=C)C)OO</smiles> is a guaiane sesquiterpenoid that is guaia-10(15),11-diene substituted by a alpha-hydroperoxy group at position 1. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a guaiane sesquiterpenoid and a peroxol.


The molecule <smiles>C/C(=N\\N=C(N)N)/C=N/N=C(N)N</smiles> is a hydrazone obtained by formal condensation of the two carbonyl groups of methylglyoxal with the primary amino groups of two molecules of aminoguanidine. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor. It is a hydrazone and a member of guanidines. It derives from a methylglyoxal and an aminoguanidine. It is a conjugate base of a mitoguazone(2+).


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)COC)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)COC)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucoypranose and D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-D-Galp and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.


The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 25-hydroxy steroid, a 12alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It derives from a hydride of a 5alpha-cholane.


The molecule <smiles>[H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)CC[C@@]2(O)C(C)C</smiles> <smiles>[H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)CC[C@@]2(O)C(C)C</smiles> is rel-(1R,3E,7E,11R,12R)-12-Hydroxy-3,7-dolabelladiene. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N)C(=O)[O-]</smiles> is trianion of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and an imidazolyl carboxylic acid anion. It is a conjugate base of a 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid.


The molecule <smiles>C1=C[C@@H]([C@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> <smiles>C1=C[C@@H]([C@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCCC\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CCCC\C=C/CCCCCCCC([O-])=O</smiles> is A tetradecenoate that is the conjugate base of myristoleic acid. It has the role of plant metabolite . It is also related to or classified as tetradecenoate  .


The molecule <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@@H]2C(C)(C)O</smiles> <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@@H]2C(C)(C)O</smiles> is 2-((1S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulen-1-yl)propan-2-ol. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)O)O)O</smiles> is a linear trisaccharide consisting of three alpha-D-rhamose units joined by an alpha-(1->2)- and an alpha-(1->3)- linkage. It has a role as an epitope.


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O</smiles> is an optically active form of 2-(hydroxymethyl)piperidine-3,4,5-triol having 2R,3R,4R,5S-configuration. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an anti-HIV agent, an anti-obesity agent, a bacterial metabolite, a hypoglycemic agent, a hepatoprotective agent and a plant metabolite.


The molecule <smiles>O=C1C2=C(O)C3=C(C4=C(O)C=C(CCCCC)C=C4C[C@@H]3O)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> <smiles>O=C1C2=C(O)C3=C(C4=C(O)C=C(CCCCC)C=C4C[C@@H]3O)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> is Bequinostatin B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CC1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@@H]([C@@H](CO)O)O)O)C</smiles> is the pteridine that is lumazine substituted with methyl groups at C-6 and -7 and with a 1-D-ribityl group on N-8. It has a role as an Escherichia coli metabolite and a cofactor. It derives from a lumazine and a ribitol. It is a conjugate acid of a 6,7-dimethyl-8-(1-D-ribityl)lumazine(1-).


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](CO)O</smiles> is a 3-acyl-sn-glycerol that is the R-enantiomer of 1-monolinolein. It is a 1-monolinolein and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-linoleoyl-sn-glycerol.


The molecule <smiles>[H][C@]12CC\C(C)=C\C[C@@]3(C)CC[C@H](C(C)=C)[C@]3([H])CC[C@]1(C)O2</smiles> <smiles>[H][C@]12CC\C(C)=C\C[C@@]3(C)CC[C@H](C(C)=C)[C@]3([H])CC[C@]1(C)O2</smiles> is (1S,4S,5S,12R,15S)-15-Isopropenyl-4,9,12-trimethyl-5-oxa-tricyclo[10.3.0.0(4,6)]pentadec-9-ene. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-])NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)[NH3+]</smiles> is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of human beta-casomorphin-6. It is the major species at pH 7.3. It is a conjugate base of a beta-casomorphin-6 (human).


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](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](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](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino pentasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the hydroxy groups at positions 2 and 3 of the mannosyl residue have been glycosylated by beta-D-xylopyranosyl and  alpha-D-mannopyranosyl residues respectively. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide , carbohydrates and carbohydrate derivatives .


The molecule <smiles>CC(C)(O)C1Cc2cc3ccc(=O)oc3cc2O1</smiles> <smiles>CC(C)(O)C1Cc2cc3ccc(=O)oc3cc2O1</smiles> is marmesin.  It is also related to or classified as tertiary alcohol  . It is also related to or classified as psoralens .


The molecule <smiles>[H][C@]12CC\C(C)=C/C[C@@]3(C)C(=O)C[C@H](C(C)=C)[C@]3([H])CC[C@]1(C)O2</smiles> <smiles>[H][C@]12CC\C(C)=C/C[C@@]3(C)C(=O)C[C@H](C(C)=C)[C@]3([H])CC[C@]1(C)O2</smiles> is rel-(1R,3Z,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O)O</smiles> is a trisaccharide that is D-galactopyranose in which the hydroxy group at position 2 has been converted to the corresponding alpha-D-glucopyranoside, while that at position 1 has been converted into the corresponding beta-D-glucopyranoside. It is an oligosaccharide, a trisaccharide, an alpha-D-glucoside and a beta-D-glucoside.


The molecule <smiles>[C@@H]1([C@@H]([C@H](O[C@H]([C@H]1O)O)C(=O)[O-])O)O</smiles> is a polyanionic polymer obtained by global deprotonation of all the carboxy groups of (1->4)-beta-D-mannuronic acid; major species at pH 7.3. It is a carbohydrate acid anion and a polysaccharide acid oxoanion. It is a conjugate base of a poly[(1->4)-beta-D-mannuronic acid].


The molecule <smiles>Cc1ccc(cc1)S([O-])(=O)=O</smiles> <smiles>Cc1ccc(cc1)S([O-])(=O)=O</smiles> is an  arenesulfonate oxoanion that is the conjugate base of toluene-4-sulfonic acid. It is also related to or classified as arenesulfonate oxoanion .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(NC1=CC=C(C=C1)C=O)C</smiles> <smiles>O=C(NC1=CC=C(C=C1)C=O)C</smiles> is 4-Acetamidobenzaldehyde. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)COC)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)COC)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H](C(O4)O)OC(=O)CCC(=O)[O-])O)O)O)N</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate groups of 2''-O-succinyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-succinyl-ADP-D-ribose.


The molecule <smiles>[H][C@]12CC\C(C)=C\C[C@@]3(C)C(=O)C[C@H](C(C)=C)[C@]3([H])CC[C@]1(C)O2</smiles> <smiles>[H][C@]12CC\C(C)=C\C[C@@]3(C)C(=O)C[C@H](C(C)=C)[C@]3([H])CC[C@]1(C)O2</smiles> is (1R,3E,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C(CCCO)CC/C=C/C(=O)O</smiles> is a monounsaturated fatty acid that is (2E)-non-2-enoic acid in which one of the hydrogens at position 9 is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid, a straight-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.


The molecule <smiles>S1C2=C(N(C=O)C)C(=O)NC2=CSC1</smiles> <smiles>S1C2=C(N(C=O)C)C(=O)NC2=CSC1</smiles> is Pyrroloformamide C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate that is the conjugate base of N-hexacosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-hexacosanoylglycine.


The molecule <smiles>[O-]C(=O)c1ccc(Cl)c(Cl)c1</smiles> <smiles>[O-]C(=O)c1ccc(Cl)c(Cl)c1</smiles> is A chlorobenzoate obtained by deprotonation of the carboxy group of 3,4-dichlorobenzoic acid. The major species at pH 7.3. It is also related to or classified as chlorobenzoate .


The molecule <smiles>CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)CCCCCCC(=O)O)O</smiles> is a member of the class of prostaglandins B that is prosta-8(12),13-dien-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 13E,15S-stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a prostaglandin B1(1-).


The molecule <smiles>CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C</smiles> is a member of the class of phenothiazines that is perazine substituted by a ethylsulfanyl group at position 2. It has a role as a phenothiazine antipsychotic drug, a histamine antagonist, a muscarinic antagonist, a serotonergic antagonist, a dopaminergic antagonist and an antiemetic. It is a member of phenothiazines and a N-methylpiperazine. It derives from a perazine.


The molecule <smiles>[H][C@]12C[C@@]3(C)[C@H](C[C@H](C(C)=C)[C@]3([H])CCC(C)=CCC[C@]1(C)O2)OC(C)=O</smiles> <smiles>[H][C@]12C[C@@]3(C)[C@H](C[C@H](C(C)=C)[C@]3([H])CCC(C)=CCC[C@]1(C)O2)OC(C)=O</smiles> is (1R,3S,4S,7E,11S,12S,14S)-14-Acetoxy-3,4-epoxy-7,18-dolabelladiene. It has the role of metabolite . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC1=C(C(=CC=C1)C)N([C@H](C)C(=O)OC)C(=O)CC2=CC=CC=C2</smiles> is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate that is the more active R-enantiomer of benalaxyl. It is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate, a D-alanine derivative, an acylamino acid fungicide and an anilide fungicide. It is an enantiomer of a (S)-benalaxyl.


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O</smiles> is A tripeptide composed of L-tyrosine, L-isoleucine, and L-leucine joined in sequence by peptide linkages. Its functional parent is L-leucine . Its functional parent is L-isoleucine . Its functional parent is L-tyrosine . It is also related to or classified as tripeptide  .


The molecule <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> is N-[(2R,3S,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CSCCC(=O)C(\[O-])=C\O</smiles> <smiles>CSCCC(=O)C(\[O-])=C\O</smiles> is conjugate base of 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one arising from deprotonation of the 2-hydroxy group. It is also related to or classified as organic anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C=C8)C(=O)[O-])C(=O)O)CCC7</smiles> is an X-rhodamine compound having a carboxy substituent at the 5-position. It has a role as a fluorochrome. It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium.


The molecule <smiles>COC1=C(C=CC(=C1)[N+](=O)[O-])[N+]#N.C1=CC2=C(C=CC=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)O</smiles> is an organosulfonate salt composed from 2-methoxy-4-nitrobenzene-1-diazonium and 5-sulfonaphthalene-1-sulfonate in a 1:1 ratio. Used for demostrating enterochromaffin in carcinoid tumours. It has a role as a histological dye. It contains a 2-methoxy-4-nitrobenzenediazonium.


The molecule <smiles>[H][C@@]12C[C@H](CCC)O[C@]1([H])c1cc(OC)c(OC)c(O)c1C(=O)O2</smiles> <smiles>[H][C@@]12C[C@H](CCC)O[C@]1([H])c1cc(OC)c(OC)c(O)c1C(=O)O2</smiles> is Monocerin. It has the role of metabolite . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>O(C=1C=C2[C@@]3([C@@](CCC2=CC1C(C)C)(C(=C(CC3)C(O)=O)C)[H])C)C</smiles> <smiles>O(C=1C=C2[C@@]3([C@@](CCC2=CC1C(C)C)(C(=C(CC3)C(O)=O)C)[H])C)C</smiles> is A tricyclic diterpenoid having formula C21H28O2, originally isolated from the roots of Tripterygium wilfordii. It has the role of plant metabolite . It is also related to or classified as aromatic ether , alpha,beta-unsaturated monocarboxylic acid , tricyclic diterpenoid .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C</smiles> is 1-[(4S,7R,8S)-5-[cyclohexyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1ccc(OC)c(c1)C(O)CN</smiles> <smiles>COc1ccc(OC)c(c1)C(O)CN</smiles> is an aromatic ether that is 1,4-dimethoxybenzene which is substituted at position 2 by a 2-amino-1-hydroxyethyl group. The immediate and active metabolite of midrodine, it is a direct-acting sympathomimetic with selective alpha-adrenergic agonist activity. Midrodine is used (generally as its hydrochloride salt) as a prodrug for deglymidodrine, which acts as a peripheral vasoconstrictor in the treatment of certain hypotensive states. It has the role of sympathomimetic agent . It has the role of alpha-adrenergic agonist . It has the role of vasoconstrictor agent .  It is also related to or classified as secondary alcohol  . It is also related to or classified as aromatic ether , primary amino compound .


The molecule <smiles>C[NH+]1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1.C(=C/C(=O)[O-])\\C(=O)O</smiles> is an organoammonium salt consisting of equimolar amounts of ketotifen(1+) and fumarate(1-) ions. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is a non-bronchodilator anti-asthmatic drug. It has a role as an anti-asthmatic drug and a H1-receptor antagonist. It contains a fumarate(1-) and a ketotifen(1+).


The molecule <smiles>C1=CC=C(C(=C1)OCCCCN2C=CN=C2)Cl</smiles> is an aromatic ether that is 2-chlorophenol in which the phenolic hydrogen has been substituted by a 4-(1H-imidazol-1-yl)butyl group. It is an aromatic ether, a member of imidazoles and a member of monochlorobenzenes.


The molecule <smiles>C1=CC=C(C(=C1)[N+](=O)[O-])O</smiles> is a member of the class of 2-nitrophenols that is phenol in which one of the hydrogens that is ortho to the hydroxy group has been replaced by a nitro group. It is a conjugate acid of a 2-nitrophenolate.


The molecule <smiles>O[N+]([O-])=O.Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1</smiles> <smiles>O[N+]([O-])=O.Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1</smiles> is an organic nitrate salt prepared from equimolar amounts of (S)-miconazole and nitric acid. It is also related to or classified as organic nitrate salt .


The molecule <smiles>CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)OP(=O)(O)O)S(=O)(=O)C3=CC=C(C=C3)N</smiles> is a sulfonamide with a structure based on that of sulfanilamide substituted on the sulfonamide nitrogen by a (2R,3S)-4-phenyl-2-(phosphonooxy)-3-({[(3S)-tetrahydrofuran-3-yloxy]carbonyl}amino)butyl group. It is a pro-drug of the HIV protease inhibitor and antiretroviral drug amprenavir. It has a role as a prodrug. It derives from a sulfanilamide.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It derives from a 16alpha-hydroxyestrone. It is a conjugate base of a 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide).


The molecule <smiles>O[N+]([O-])=O.Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1</smiles> <smiles>O[N+]([O-])=O.Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1</smiles> is an organic nitrate salt prepared from equimolar amounts of (R)-miconazole and nitric acid. It is also related to or classified as organic nitrate salt .


The molecule <smiles>C[C@H]1CC(C2=C(C=CC(=C12)NC(=O)C3=CN(N=C3C(F)F)C)F)(C)C</smiles> is a 3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide that has S configuration. The fungicide fluindapyr is a racemate comprising equimolar amounts of (R)-fluindapyr and (S)-fluindapyr. It is an enantiomer of a (R)-fluindapyr.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O</smiles> is a disaccharide that is D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-glucopyranosyl derivative. It is an alpha-D-glucoside and a glycosylgalactose. It derives from a D-galactopyranose.


The molecule <smiles>CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O</smiles> <smiles>CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O</smiles> is trianion of (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid arising from deprotonation of carboxylic acid and phosphate functions. It is also related to or classified as hydroxy monocarboxylic acid anion , organophosphate oxoanion .


The molecule <smiles>CC(C)[C@]1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C</smiles> is the (S)-enantiomer of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid. It is a conjugate acid of a (S)-imazamox(1-). It is an enantiomer of a (R)-imazamox.


The molecule <smiles>O[C@@H](CN1CC[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O</smiles> <smiles>O[C@@H](CN1CC[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O</smiles> is an azetidinecarboxylic acid that is the parent of the class of mugineic acids. It is a conjugate acid of mugineate(2-) . It is a conjugate acid of mugineate(1-) . It is also related to or classified as mugineic acids .


The molecule <smiles>CCCCCCC/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester obtained by the formal condensation of cholesterol with cis-9-heptadecenoic acid. It has a role as a mouse metabolite. It derives from a (9Z)-heptadecenoic acid.


The molecule <smiles>C(CC(=O)C(=O)O)CN=C(N)N</smiles> is a 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which one of the methyl hydrogens is substituted by a carbamimidamido group. It has a role as a mouse metabolite and a human metabolite. It derives from a valeric acid. It is a conjugate acid of a 5-guanidino-2-oxopentanoate. It is a tautomer of a 5-guanidino-2-oxopentanoic acid zwitterion.


The molecule <smiles>C1=CC=C(C=C1)NC2=C(C=C3C(=C2)C(=O)NC3=O)NC4=CC=CC=C4</smiles> is phthalimide substituted at the 4- and 5-positions by anilino groups. It has a role as a tyrosine kinase inhibitor.


The molecule <smiles>Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1</smiles> <smiles>Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1</smiles> is A 1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole that has S) configuration. It is also related to or classified as 1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole  .


The molecule <smiles>C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4(C[C@](C[C@H]5O)(C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C</smiles> <smiles>C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4(C[C@](C[C@H]5O)(C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C</smiles> is A pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>C=1C=CC(=C(C1)C(=O)OCC=2C=CC=CC2)C(=O)O</smiles> <smiles>C=1C=CC(=C(C1)C(=O)OCC=2C=CC=CC2)C(=O)O</smiles> is A phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of benzyl alcohol. It is a major metabolite of the plasticiser butyl benzyl phthalate (BBP). It has the role of xenobiotic metabolite . It has the role of xenoestrogen . Its functional parent is benzyl alcohol . It is also related to or classified as phthalic acid monoester .


The molecule <smiles>CC(C)C[C@H](C(=O)O)O</smiles> is the (R)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Found in patients with short-bowel syndrome (an inborn error of metabolism), and in maple syrup urine disease, MSUD. It is a (2R)-2-hydroxy monocarboxylic acid and a 2-hydroxy-4-methylvaleric acid. It is a conjugate acid of a (R)-2-hydroxy-4-methylpentanoate. It is an enantiomer of a (S)-2-hydroxy-4-methylpentanoic acid.


The molecule <smiles>Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1</smiles> <smiles>Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1</smiles> is A 1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole that has R configuration. It is also related to or classified as 1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N.OS(=O)(=O)O</smiles> is an aminoglycoside sulfate salt resulting from the reaction of ribostamycin with sulfuric acid. It has a role as an antimicrobial agent, an antibacterial drug and an antibacterial agent. It is an aminoglycoside sulfate salt and an aminoglycoside. It contains a ribostamycin(4+).


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C</smiles> is N-[(4S,7R,8S)-5-[cyclopentyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@H]([C@@]2([C@@]([C@H](OC2)C3=CC(OC)=C(O)C=C3)(C1)[H])[H])C4=CC(OC)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4</smiles> <smiles>O1[C@@H]([C@@]2([C@@]([C@H](OC2)C3=CC(OC)=C(O)C=C3)(C1)[H])[H])C4=CC(OC)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4</smiles> is (+)-Pinoresinol 4-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3,5-dichlorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@H]4[C@@]3(CCC(=O)C4)C</smiles> is an androstanoid that is 5alpha-androst-16-ene substituted by an oxo group at position 3. It is a steroid pheromone found in high concentrations in the saliva of male pigs,. It has a role as a pheromone and a mammalian metabolite. It is a 3-oxo steroid and an androstanoid. It derives from a hydride of a 5alpha-androst-16-ene.


The molecule <smiles>CCCCCC(=O)\C=C\C=C\CCCCCCCC(O)=O</smiles> <smiles>CCCCCC(=O)\C=C\C=C\CCCCCCCC(O)=O</smiles> is an oxooctadecadienoic acid that consists of 9E,11E-octadecadienoic acid with the oxo substituent located at position 13. It has the role of metabolite . It is also related to or classified as 13-oxo-9,11-octadecadienoic acid  . It is also related to or classified as oxo fatty acid .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as octanoyl. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and an octanoate ester.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCNS(=O)(=O)O</smiles> is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (3Z,6Z)-dodeca-3,6-dien-1-yl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (3Z,6Z)-dodeca-3,6-dien-1-ylsulfamate.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCCC([O-])=O)CCC/C=C\C=C\C(CCCCC)=O</smiles> <smiles>C(CCCC([O-])=O)CCC/C=C\C=C\C(CCCCC)=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 13-oxo-9Z,11E-ODE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as oxooctadecadienoate  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as oxo fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C/C(=C/C=O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C</smiles> is an apo carotenoid sesquiterpenoid and an enal. It has a role as a plant growth retardant and a plant metabolite.


The molecule <smiles>C(C[NH3+])C[NH2+]CC[C@@H](C(=O)[O-])[NH3+]</smiles> is the alpha-amino-acid cation formed from carboxynorspermidine by zwitterion formation between the carboxy and alpha-amino groups and protonation of the nitrogen atoms at positions 5 and 9; the major structure of carboxynorspermidine at pH 7.3. It is a conjugate acid of a carboxynorspermidine.


The molecule <smiles>C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)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)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O</smiles> is an anthocyanin cation. It derives from a pelargonidin. It is a conjugate acid of a pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine.


The molecule <smiles>C(C(=O)C(=O)[O-])P(=O)=O</smiles> is a 2-oxo monocarboxylic acid anion arising from deprotonation of the carboxy and hydroxyphosphinyl groups of (hydroxyphosphinyl)pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[hydroxy(oxido)phosphoranyl]pyruvic acid.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O</smiles> is a galactotriose consisting of two beta-D-galatopyranose residues and a D-galactopyranose residue joined in sequence by (1->6) and (1->4) glycosidic bonds.


The molecule <smiles>OC(=O)CCC[C@@H](\C=C\c1ccccc1)c1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1</smiles> <smiles>OC(=O)CCC[C@@H](\C=C\c1ccccc1)c1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1</smiles> is A chartaceone A with 2S, 5''S-configuration. It is also related to or classified as chartaceone A  .


The molecule <smiles>O1C(C=C2C=3C=C4NC=5[C@@]6([C@@]7([C@](O)([C@@]89O[C@@H]8[C@@H](O)[C@H](O[C@H]9CC7)C(=C)C)CC[C@H]6CC5C4=CC3C[C@@H]2C1(C)C)C)C)(C)C</smiles> <smiles>O1C(C=C2C=3C=C4NC=5[C@@]6([C@@]7([C@](O)([C@@]89O[C@@H]8[C@@H](O)[C@H](O[C@H]9CC7)C(=C)C)CC[C@H]6CC5C4=CC3C[C@@H]2C1(C)C)C)C)(C)C</smiles> is Janthitrem D. 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(O1)O[C@H]2[C@@H]([C@H](OC2OC[C@@H]3[C@H]([C@@H](C(O3)O)O)O)CO)O)O)O)O)O</smiles> is a trisaccharide consisting of D-mannopyranose residue and two D-arabinofuranose residues joined in sequence by (1->2) and (1->5) glycosidic bonds. It derives from a D-Manp-(1->2)-D-Araf.


The molecule <smiles>[C@@]123[C@@]4([C@H](C[C@@]5([C@@]1(CCC6=C5COC6=O)C)[H])O4)[C@@H]([C@]7([C@H](CO)C)[C@H]([C@@H]2O3)O7)O</smiles> <smiles>[C@@]123[C@@]4([C@H](C[C@@]5([C@@]1(CCC6=C5COC6=O)C)[H])O4)[C@@H]([C@]7([C@H](CO)C)[C@H]([C@@H]2O3)O7)O</smiles> is A tetracyclic diterpenoid with formula C20H24O7, originally isolated from the roots and leaves of Tripterygium wilfordii. It has the role of xenobiotic metabolite . It has the role of plant metabolite . It has the role of rat metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as diol  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as tetracyclic diterpenoid .


The molecule <smiles>OC(=O)CCC[C@H](\C=C\c1ccccc1)c1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1</smiles> <smiles>OC(=O)CCC[C@H](\C=C\c1ccccc1)c1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1</smiles> is A chartaceone A with 2S, 5''R-configuration. It is also related to or classified as chartaceone A  .


The molecule <smiles>CC(C)C[C@H](C(=O)[O-])NC(=O)C</smiles> is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-acetyl-D-leucine: major species at pH 7.3. It is a conjugate base of a N-acetyl-D-leucine. It is an enantiomer of a N-acetyl-L-leucinate.


The molecule <smiles>CCC(C(C(=O)O)O)C(=O)O</smiles> is the 2-hydroxy-3-ethyl derivative of succinic acid. It derives from a succinic acid. It is a conjugate acid of a 3-ethylmalate(2-).


The molecule <smiles>C(CC(=O)[O-])[C@H](C(=O)[O-])[NH3+].[Na+]</smiles> is an optically active form of monosodium glutamate having D-configuration. It contains a D-glutamate(1-). It is an enantiomer of a monosodium L-glutamate.


The molecule <smiles>C1=CC=C(C=C1)[C@@]2(C[C@@]2([H])NC3CCNCC3)[H]</smiles> <smiles>C1=CC=C(C=C1)[C@@]2(C[C@@]2([H])NC3CCNCC3)[H]</smiles> is GSK-LSD1. It has the role of EC 1.14.11.* (oxidoreductase acting on paired donors, 2-oxoglutarate as one donor, incorporating 1 atom each of oxygen into both donors) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)O)C)C)[O-])O)/C</smiles> is a phenolate anion obtained by deprotonation of the 5-hydroxy group of 27-O-demethylrifamycin SV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 27-O-demethylrifamycin SV.


The molecule <smiles>OC(=O)CCC[C@@H](\C=C\c1ccccc1)c1c(O)cc2O[C@H](CC(=O)c2c1O)c1ccccc1</smiles> <smiles>OC(=O)CCC[C@@H](\C=C\c1ccccc1)c1c(O)cc2O[C@H](CC(=O)c2c1O)c1ccccc1</smiles> is A chartaceone A with 2R, 5''S-configuration. It is also related to or classified as chartaceone A  .


The molecule <smiles>CN1C2=CC=CC=C2SC3=C1C=C(C=C3)CC(=O)O</smiles> is phenothiazine substituted at nitrogen by a methyl group and at C-2 by a carboxymethyl group. It has a role as a non-steroidal anti-inflammatory drug and a drug allergen. It derives from a 10H-phenothiazine.


The molecule <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O</smiles> is A monomethoxyflavone that is quercetin methylated at position 7. It has the role of antioxidant . It has the role of metabolite . It has the role of anti-inflammatory agent . Its functional parent is quercetin . It is a conjugate acid of rhamnetin-3-olate . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as tetrahydroxyflavone  .


The molecule <smiles>O1CC=2[C@]3([C@](CCC2C1=O)(C=4C(CC3)=C(OC)C(=CC4)C(C)C)C)[H]</smiles> <smiles>O1CC=2[C@]3([C@](CCC2C1=O)(C=4C(CC3)=C(OC)C(=CC4)C(C)C)C)[H]</smiles> is A tetracyclic diterpenoid with formula C21H26O3, originally isolated from Tripterygium wilfordii. It has the role of plant metabolite .   It is also related to or classified as gamma-lactone  . It is also related to or classified as tetracyclic triterpenoid , aromatic ether , organic heterotetracyclic compound .


The molecule <smiles>[O-]C(=O)C(=O)\C=C/c1ccccc1C([O-])=O</smiles> <smiles>[O-]C(=O)C(=O)\C=C/c1ccccc1C([O-])=O</smiles> is dicarboxylate anion of (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid. It is also related to or classified as oxo dicarboxylic acid dianion .


The molecule <smiles>OC(=O)CCC[C@H](\C=C\c1ccccc1)c1c(O)cc2O[C@H](CC(=O)c2c1O)c1ccccc1</smiles> <smiles>OC(=O)CCC[C@H](\C=C\c1ccccc1)c1c(O)cc2O[C@H](CC(=O)c2c1O)c1ccccc1</smiles> is A chartaceone A with 2R, 5''R-configuration. It is also related to or classified as chartaceone A  .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a 27-membered polypeptide comprising the sequence Ac-Asp-Pro-Met-Ser-Ser-Thr-Tyr-Ile-Glu-Glu-Leu-Gly-Lys-Arg-Glu-Val-Thr-Ile-Pro-Pro-Lys-Tyr-Arg-Glu-Leu-Leu-Ala-NH2. An acetylated synthetic peptide from human calpastatin that strongly inhibits both calpains I and II but not papain (a cysteine protease) or trypsin (a serine protease). It has a role as an EC 3.4.22.52 (calpain-1) inhibitor and an EC 3.4.22.53 (calpain-2) inhibitor.


The molecule <smiles>C([C@H](C(=O)O)O)S(=O)(=O)O</smiles> is a 3-sulfolactic acid. It is a conjugate acid of a (S)-3-sulfonatolactate(2-). It is an enantiomer of a (R)-3-sulfolactic acid.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3=NC=CS3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3=NC=CS3)C)OC)C</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12C[C@@]3(C)CC[C@H](C(C)=C)[C@]3([H])CCC(C)=CCC[C@]1(C)O2</smiles> <smiles>[H][C@]12C[C@@]3(C)CC[C@H](C(C)=C)[C@]3([H])CCC(C)=CCC[C@]1(C)O2</smiles> is Dolabellane analog-8. It has the role of metabolite . It is also related to or classified as epoxide  .


The molecule <smiles>C1[C@H]([C@@H]([C@H](C(O1)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is a disaccharide that is D-xylopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside. It is a glycoside, a beta-D-galactoside and a glycosylxylose. It derives from a D-xylopyranose.


The molecule <smiles>C/C=C(\\C)/C(=O)OC1CC(C(OC1C)OC(C)CCCCCCC(=O)O)O</smiles> is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside and a monocarboxylic acid. It derives from an ascr#10 and an (8R)-8-hydroxynonanoic acid.


The molecule <smiles>C1C(=O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@@]4([C@H]([C@@H](C[C@@H]5O)C(OC)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C</smiles> <smiles>C1C(=O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@@]4([C@H]([C@@H](C[C@@H]5O)C(OC)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C</smiles> is A pentacyclic triterpenoid with formula C31H48O4, originally isolated from the roots of Tripterygium regelii. 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 secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid , cyclic ketone .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CN=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CN=C4</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)SCC[NH3+]</smiles> is the organic cation that is the conjugate acid of S-acetylcysteamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a S-acetylcysteamine.


The molecule <smiles>C=1C=CC(=C(C1)C(=O)OCC(CC)CCCC(=O)O)C(=O)O</smiles> <smiles>C=1C=CC(=C(C1)C(=O)OCC(CC)CCCC(=O)O)C(=O)O</smiles> is A phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 5-(hydroxymethyl)heptanoic acid. It is a urinary metabolite of diethylhexyl phthalate. It has the role of xenobiotic . It is also related to or classified as phthalic acid monoester .


The molecule <smiles>[H][C@]12C[C@@]3(C)C(=O)C[C@H](C(C)=C)[C@]3([H])CCC(C)=CCC[C@]1(C)O2</smiles> <smiles>[H][C@]12C[C@@]3(C)C(=O)C[C@H](C(C)=C)[C@]3([H])CCC(C)=CCC[C@]1(C)O2</smiles> is Dolabellane analog-7. It has the role of metabolite . It is also related to or classified as ketone  .


The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)C</smiles> is a polyketide obtained by hydrolysis of the pyranone ring of lovastatin. It has a role as an Aspergillus metabolite, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, a teratogenic agent and a drug metabolite. It is a carbobicyclic compound, a dihydroxy monocarboxylic acid, a polyketide and a fatty acid ester. It derives from a lovastatin and a (S)-2-methylbutyric acid. It is a conjugate acid of a mevinolinate.


The molecule <smiles>CNCCC(=O)O</smiles> is a beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a methylamino group. It is a beta-amino acid and a secondary amino compound. It derives from a beta-alanine.


The molecule <smiles>COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)cc1</smiles> <smiles>COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)cc1</smiles> is A monomethoxyflavone that is apigenin in which the hydroxy group at position 7 is methylated. It has the role of metabolite . Its functional parent is apigenin . It is a conjugate acid of genkwanin(1-) . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>CCCCCC#CC/C=C\\CCCCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion and the conjugate base of crepenynic acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of a (9Z)-octadec-9-en-12-ynoic acid.


The molecule <smiles>[C@H]1([C@@H]([C@@H](OC([C@H]1O)C(=O)O)O)O)O</smiles> is a linear copolymer macromolecule composed of homopolymeric blocks of 1->4-linked beta-D-mannuronic acid and alpha-L-guluronic acid residues, covalently linked together in different sequences or blocks. It has a role as a hematologic agent. It is a copolymer macromolecule, a heteroglycan and an exopolysaccharide. It is a conjugate acid of an alginate.


The molecule <smiles>C(=O)(O)P(=O)(O)O</smiles> is phosphoric acid in which one of the hydroxy groups is replaced by a carboxylic acid group. It is used as the trisodium salt as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug, a sodium-dependent Pi-transporter inhibitor and a HIV-1 reverse transcriptase inhibitor. It is a one-carbon compound, a member of phosphonic acids and a carboxylic acid. It derives from a phosphonic acid and a formic acid. It is a conjugate acid of a phosphonatoformate and a phosphonoformate(2-).


The molecule <smiles>[H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)[C@H](C[C@@H]2C(C)=C)OC(C)=O</smiles> <smiles>[H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)[C@H](C[C@@H]2C(C)=C)OC(C)=O</smiles> is (1R,3E,7E,11S,12S,14S)-14-Acetoxy-3,7,18-dolabellatriene. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>O1[C@](CC2=C1C=CC3=C2OC(=O)C=C3)([H])C(OC(=O)/C(/C)=C\C)(C)C</smiles> <smiles>O1[C@](CC2=C1C=CC3=C2OC(=O)C=C3)([H])C(OC(=O)/C(/C)=C\C)(C)C</smiles> is an alpha,beta-unsaturated carboxylic ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol. It has the role of antineoplastic agent . It has the role of hepatoprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It has the role of rat metabolite . Its functional parent is angelic acid . It is also related to or classified as furanocoumarin , alpha,beta-unsaturated carboxylic ester .


The molecule <smiles>C[C@H]1[C@]2(O)[C@@H](C[C@]3([C@]4([C@](CC[C@]13CO2)([C@]5(CC[C@]6(CC[C@@](C[C@]6([C@@]5(CC4)C)[H])(C)C(=O)O)C)C)[H])C)[H])O</smiles> <smiles>C[C@H]1[C@]2(O)[C@@H](C[C@]3([C@]4([C@](CC[C@]13CO2)([C@]5(CC[C@]6(CC[C@@](C[C@]6([C@@]5(CC4)C)[H])(C)C(=O)O)C)C)[H])C)[H])O</smiles> is A tricyclic diterpenoid having formula C30H48O5, originally isolated from the bark of Tripterygium wilfordii. It is also related to or classified as diol  . It is also related to or classified as hydroxy monocarboxylic acid , cyclic hemiketal , hexacyclic triterpenoid .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(3,5-dichlorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Be+2].[O-]S(=O)(=O)[O-]</smiles> is a metal sulfate in which the metal is beryllium (in the +2 oxidation state) and the ratio of beryllium to sulfate is 1:1. It has a role as an allergen. It contains a beryllium(2+).


The molecule <smiles>[H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)[C@@H](O)C[C@@H]2C(C)=C</smiles> <smiles>[H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)[C@@H](O)C[C@@H]2C(C)=C</smiles> is (1R,3E,7E,11S,12S,14S)-14-Hydroxy-3,7,18-dolabellatriene. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=O)C2=O)S(=O)(=O)O</smiles> is an arenesulfonic acid that is 1,2-naphthoquinone substituted at position 4 with a sulfonic acid group. Used principally as a reagent in colorimetric determinations. It has a role as a colorimetric reagent. It is an arenesulfonic acid and a naphthalenone.


The molecule <smiles>S([C@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OCC(O)C(O)(C)C)C=C2)C</smiles> <smiles>S([C@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OCC(O)C(O)(C)C)C=C2)C</smiles> is Bilain B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1</smiles> <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1</smiles> is flavone substituted with hydroxy groups at C-4', -5, -6 and -7. It has the role of metabolite . Its functional parent is apigenin . It is a conjugate acid of scutellarein(1-) . It is also related to or classified as tetrahydroxyflavone  .


The molecule <smiles>C1CN(CCC1C(=O)N2CCC(CC2)C(=O)NCCOCCOCCC(=O)NC(CCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])C(=O)N)C(=O)CCOCCOCCNC(=O)CCCC4=CNC5=CC=CC=C54</smiles> is a dipeptide that consists of two piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a dipeptide.


The molecule <smiles>CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)N4CCC5=CC6=C(C=C54)C7(CCN(CC7)C)CO6</smiles> is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid with the secondary amino group of 1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidine]. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. It has a role as a serotonergic antagonist. It is an organic heterotetracyclic compound, an azaspiro compound, a 1,2,4-oxadiazole and a member of benzamides. It is a conjugate base of a SB 224289(1+).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(CO)O</smiles> is a glycol that is octacosane bearing two hydroxy substituents located at positions 1 and 2. It derives from an octacosane.


The molecule <smiles>[H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)CC[C@@H]2C(C)=C</smiles> <smiles>[H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)CC[C@@H]2C(C)=C</smiles> is (1R,3E,7E,11S,12S)-3,7,18-Dolabellatriene. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>COC1=CC(=NC(=C1)C2=CC=CC=N2)CO</smiles> is a pyridine alkaloid that is 2,2'-bipyridine substituted at position 6 by a hydroxymethyl group and at position 4 by a methoxy group. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a pyridine alkaloid, a monohydroxypyridine and an aromatic ether. It derives from a hydride of a 2,2'-bipyridine.


The molecule <smiles>CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O</smiles> <smiles>CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylic acid 1,1-dioxide with the exocyclic nitrogen of 2-aminopyridine. A non-steroidal anti-inflammatory drug of the oxicam class, it is used to relieve pain and works by preventing the production of endogenous prostaglandins involved in the mediation of pain, stiffness, tenderness and swelling. It has the role of non-steroidal anti-inflammatory drug . It has the role of analgesic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of antirheumatic drug . It has the role of cyclooxygenase 1 inhibitor .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as pyridines , benzothiazine .


The molecule <smiles>CSCC[C@@H](NC(C)=O)C(O)=O</smiles> <smiles>CSCC[C@@H](NC(C)=O)C(O)=O</smiles> is an N-acetyl-D-amino acid in which the amino acid is D-methionine. It is a conjugate acid of N-acetyl-D-methionine(1-) . It is also related to or classified as N-acetylmethionine  . It is also related to or classified as N-acetyl-D-amino acid , D-methionine derivative .


The molecule <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C/C[C@@]1(C)C(=O)C[C@@H]2C(C)=C</smiles> <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C/C[C@@]1(C)C(=O)C[C@@H]2C(C)=C</smiles> is rel-(1R,3Z,7E,11S,12S)-14-Oxo-3,7,18-dolabellatriene. It has the role of metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as dolabellane diterpenoid .


The molecule <smiles>CCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)O</smiles> is an (R)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyoctanoic acid. It is a hydroxy fatty acyl-CoA and a (R)-3-hydroxyacyl-CoA. It derives from an octanoyl-CoA and a (R)-3-hydroxyoctanoic acid. It is a conjugate acid of a (R)-3-hydroxyoctanoyl-CoA(4-).


The molecule <smiles>CCCCCCO</smiles> is a primary alcohol that is hexane substituted by a hydroxy group at position 1. It has a role as a plant metabolite. It is a primary alcohol and a hexanol.


The molecule <smiles>S(CCC1NC(=O)C(NC1=O)CC2=CC=C(O)C=C2)C</smiles> <smiles>S(CCC1NC(=O)C(NC1=O)CC2=CC=C(O)C=C2)C</smiles> is 3-(4-Hydroxybenzyl)-6-[2-(methylsulfanyl)ethyl]-2,5-piperazinedione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> is N-[(4R,7S,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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-])O</smiles> is tetraanion of 3-oxodecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a conjugate base of a 3-oxodecanoyl-CoA.


The molecule <smiles>[H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)C(=O)C[C@@H]2C(C)=C</smiles> <smiles>[H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)C(=O)C[C@@H]2C(C)=C</smiles> is (3S,3aS,6E,10E,12aR)-6,10,12a-trimethyl-3-(prop-1-en-2-yl)-3,3a,4,5,8,9,12,12a-octahydrocyclopenta[11]annulen-1(2H)-one. It has the role of metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as dolabellane diterpenoid .


The molecule <smiles>C1=CC(=O)C(C(=C1)C(=O)O)N</smiles> is an oxo carboxylic acid that is the 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilic acid. It is an oxo carboxylic acid and an amino acid. It is a conjugate acid of a 2,3-dihydro-3-oxoanthranilate. It is a tautomer of a 3-hydroxyanthranilic acid.


The molecule <smiles>CN1C(=O)[N+](=O)C(=O)C(C)(C1=O)C1=CCCCC1</smiles> <smiles>CN1C(=O)[N+](=O)C(=O)C(C)(C1=O)C1=CCCCC1</smiles> is an organic cation that is 1,2,4,6-tetraoxohexahydropyrimidin-1-ium substituted by a cyclohex-1-en-1-yl group at position 5 and methyl groups at positions 3 and 5. It is also related to or classified as organic cation .


The molecule <smiles>C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O</smiles> is a macromolecule consisting of 10-formyltetrahydrofolic acid with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one. It derives from a 10-formyltetrahydrofolic acid.


The molecule <smiles>[H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)C(=O)C[C@H]2C(C)=C</smiles> <smiles>[H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)C(=O)C[C@H]2C(C)=C</smiles> is rel-(1R,3E,7E,11S,12R)-14-Oxo-3,7,18-dolabellatriene. It has the role of metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as dolabellane diterpenoid .


The molecule <smiles>C1=CC=C(C=C1)[C@H](CC(=O)[O-])[NH3+]</smiles> is an optically active form of 3-ammonio-3-phenylpropanoate having (S)-configuration. It is an enantiomer of a (R)-3-ammonio-3-phenylpropanoate. It is a tautomer of a (S)-3-amino-3-phenylpropanoic acid.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CSSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an S-substituted glutathione(1-) resulting from the protonation of the primary amino group and the deprotonation of both of the carboxy groups of S-methylthio glutathione. The major microspecies at pH 7.3. It derives from a glutathionate(1-).


The molecule <smiles>[NH3+]CCCC(=O)C([O-])=O</smiles> <smiles>[NH3+]CCCC(=O)C([O-])=O</smiles> is zwitterionic form of 5-amino-2-oxopentanoic acid. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O1[C@@]2([C@]1(C#CC=C3[C@@H](O)[C@H](OC(=O)C=4C5=C(C(=CC(OC)=C5)C)C=CC4O)C=C3C#C2)[H])[C@@]6(OC(OC6)=O)[H]</smiles> <smiles>O1[C@@]2([C@]1(C#CC=C3[C@@H](O)[C@H](OC(=O)C=4C5=C(C(=CC(OC)=C5)C)C=CC4O)C=C3C#C2)[H])[C@@]6(OC(OC6)=O)[H]</smiles> is (+)-neocarzinostatin chromophore aglycone. It is also related to or classified as naphthalenes , carbonyl compound .


The molecule <smiles>CC1(C)Oc2c(C=C1)c(O)c1ccc(=O)oc1c2C(C)(C)C=C</smiles> <smiles>CC1(C)Oc2c(C=C1)c(O)c1ccc(=O)oc1c2C(C)(C)C=C</smiles> is Nor-dentatin. It has the role of metabolite . It is also related to or classified as coumarins .


The molecule <smiles>CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of dodecanoic acid. It has a role as a mouse metabolite. It derives from a dodecanoic acid. It is a conjugate acid of a S-dodecanoyl-4'-phosphopantetheine(2-).


The molecule <smiles>C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C</smiles> is a diterpenoid that is hexadec-2-en-1-ol substituted by methyl groups at positions 3, 7, 11 and 15. It has a role as a plant metabolite, a schistosomicide drug and an algal metabolite. It is a diterpenoid and a long-chain primary fatty alcohol.


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3,5-dichlorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[NH3+][C@@H](CCC(=O)NCCCC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC(=O)NCCCC([O-])=O)C([O-])=O</smiles> is conjugate base of 4-(L-gamma-glutamylamino)butanoic acid. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](C)C(=O)O</smiles> is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of arachidonic acid. It has a role as a mammalian metabolite. It is a N-acyl-L-alanine and a N-(fatty acyl)-L-alpha-amino acid. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-L-alaninate.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)O</smiles> is a 2-acyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 2-oleoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>CC1=NC=C(C(=C1O)CN[C@@H](CCCCN)C(=O)O)COP(=O)(O)O</smiles> is an L-lysine derivative arising from reductive alkylation of the N(2)-position of L-lysine by pyridoxal-5-phosphate. It has a role as an epitope. It is a L-lysine derivative and an organic phosphate. It derives from a pyridoxal.


The molecule <smiles>COc1c2C=CC(C)(C)Oc2c(c2oc(=O)ccc12)C(C)(C)C=C</smiles> <smiles>COc1c2C=CC(C)(C)Oc2c(c2oc(=O)ccc12)C(C)(C)C=C</smiles> is Dentatin. It has the role of metabolite . It is also related to or classified as coumarins .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)C</smiles> is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and stearoyl (octadecanoyl) respectively. It derives from a N-acetylsphingosine and an octadecanoic acid.


The molecule <smiles>CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)c2ccccc12)C(=O)Nc1ccccn1</smiles> <smiles>CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)c2ccccc12)C(=O)Nc1ccccn1</smiles> is A benzothiazine that is the 1-[(ethoxycarbonyl)oxy]ethyl ether of piroxicam. A prodrug for piroxicam, it is used for the relief of pain and inflammation in musculoskeletal disorders such as rheumatoid arthritis and osteoarthritis. It has the role of non-steroidal anti-inflammatory drug . It has the role of analgesic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of antirheumatic drug . It has the role of prodrug . Its functional parent is piroxicam . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as sulfonamide  . It is also related to or classified as aminopyridine , benzothiazine , etabonate ester , acetal .


The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]5[C@]6([C@@]4(C(=O)C[C@H]([C@@H]6O)O5)C)O)C)CO</smiles> is a withanolide that is 3,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 5 and 27 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 5beta-hydroxy steroid, a cyclic ether, an ergostanoid, a primary alcohol, a secondary alcohol and a withanolide.


The molecule <smiles>COc1ccc2c(c1)[nH]c1cc(OC)c(cc21)C(O)=O</smiles> <smiles>COc1ccc2c(c1)[nH]c1cc(OC)c(cc21)C(O)=O</smiles> is Clausine K. It has the role of metabolite . It is also related to or classified as carbazoles .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-tryptophan; major species at pH 7.3. It is a tryptophan zwitterion and a L-alpha-amino acid zwitterion. It is a tautomer of a L-tryptophan.


The molecule <smiles>C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3(C1=CC(=O)O[C@]2(C5=COC=C5)O)C)O)(C)C)C</smiles> is a limonoid found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tertiary alcohol, a tetracyclic triterpenoid and a secondary alcohol.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are linoleoyl and oleoyl respectively. It has a role as an antigen.


The molecule <smiles>COc1ccc2[nH]c3cc(O)c(C=O)cc3c2c1</smiles> <smiles>COc1ccc2[nH]c3cc(O)c(C=O)cc3c2c1</smiles> is Lansine. It has the role of metabolite . It is also related to or classified as carbazoles .


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(C(=O)NCCC(=O)NCCSC(=O)C(=O)CCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of 2-oxoglutaryl-CoA; major species at pH 7.3. It is a conjugate base of a 2-oxoglutaryl-CoA.


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosylmannose consisting of a beta-D-mannopyranose residue and an alpha-D-mannopyranose residue joined in sequence by a (1->3) glycosidic bond. It is also related to or classified as glycosylmannose .


The molecule <smiles>C/C/1=C\\CC/C(=C/[C@H]([C@H](CC1)C(C)C)O)/C</smiles> is a sesquiterpenoid obtained formally from (-)-germacrene A by hydroxylation at position 6 and hydrogenation across the C(11)-C(12) double bond. It is a sesquiterpenoid and a secondary allylic alcohol. It derives from a hydride of a (-)-germacrene A.


The molecule <smiles>COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC</smiles> is a member of the class of thioureas that is the dimethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal agrochemical. It is a member of thioureas, a carbamate ester, a benzimidazole precursor fungicide and a carbamate fungicide. It derives from a 1,2-phenylenediamine.


The molecule <smiles>Oc1ccc2c(c1)[nH]c1cc(O)c(C=O)cc21</smiles> <smiles>Oc1ccc2c(c1)[nH]c1cc(O)c(C=O)cc21</smiles> is Clausine O. It has the role of metabolite . It is also related to or classified as carbazoles .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide, a member of acetamides and a glycosylglucose derivative.


The molecule <smiles>CC(=O)Nc1ccc(O)c(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c1</smiles> <smiles>CC(=O)Nc1ccc(O)c(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c1</smiles> is acetaminophen glutathione conjugate. Its functional parent is paracetamol . It is also related to or classified as glutathione derivative .


The molecule <smiles>C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4([C@H]([C@@H](C[C@@H]5O)C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C</smiles> <smiles>C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4([C@H]([C@@H](C[C@@H]5O)C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C</smiles> is A pentacyclic triterpenoid with formula C30H48O4, originally isolated from the roots of Tripterygium wilfordii. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)CO</smiles> is A glycosyl alditol consisting of alpha-D-galactopyranose and D-glucitol residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is D-glucitol . Its functional parent is alpha-D-galactose . It is also related to or classified as glycosyl alditol .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA(4-).


The molecule <smiles>COc1ccc2c(c1)[nH]c1c3C=CC(C)(C)Oc3c(C=O)cc21</smiles> <smiles>COc1ccc2c(c1)[nH]c1c3C=CC(C)(C)Oc3c(C=O)cc21</smiles> is 7-Methoxymurrayacine. It has the role of metabolite . It is also related to or classified as carbazoles .


The molecule <smiles>COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)NCC(=O)[O-].[Na+]</smiles> is the sodium salt of rigosertib. It is an anti-cancer agent which has been granted Orphan Drug Designation by the FDA for use in patients with myelodysplastic syndromes (MDS). It has a role as a microtubule-destabilising agent, an antineoplastic agent, an EC 2.7.11.21 (polo kinase) inhibitor and an apoptosis inducer. It contains a rigosertib(1-).


The molecule <smiles>COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC</smiles> is a member of the class of cleistanthins that is cleistanthin A in which the 3,4-di-O-methyl-D-xylopyranosyl group is replaced by a beta-D-glucopyranosyl group. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a diuretic. It is a member of cleistanthins, a beta-D-glucoside and a monosaccharide derivative.