The molecule <smiles>C1=C([C@H]([C@@H]([C@H]([C@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O)CO</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-valienol; major species at pH 7.3. It is a conjugate base of a GDP-valienol.


The molecule <smiles>C1=CC=C(C=C1)N2C=CC=N2</smiles> is a member of the class of pyrazoles that is 1H-pyrazole substituted by a phenyl group at position 1. It is a member of pyrazoles and a member of benzenes. It derives from a hydride of a 1H-pyrazole.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)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)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#14-CoA; major species at pH 7.3. It is a conjugate base of an oscr#14-CoA.


The molecule <smiles>C(\CCCCCCC)=C\C/C=C\C/C=C\C/C=C\CCCC=C</smiles> <smiles>C(\CCCCCCC)=C\C/C=C\C/C=C\C/C=C\CCCC=C</smiles> is an alkapentaene that is tricos-1-ene with 4 cis double bonds at positions 6,9,12 and 15. It has the role of algal metabolite . It is also related to or classified as alkapentaene  .


The molecule <smiles>CCC[C@]1(C2=CC(=C(C(=C2C(=O)O1)C)O)O)OC</smiles> is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methoxy group at position 3, a methyl group at position 7 and a propyl group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a metabolite, an antiviral agent and a Penicillium metabolite. It is a member of 2-benzofurans, a gamma-lactone, a member of catechols and an ether.


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO</smiles> is 2''-galloylhyperin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C2C(C3(C(C4C(CC3O)C5(C(=CC4)CC(OC6OC(C(OC7OC(C(O)C(O)C7O)C)C(O)C6OC8OC(C(O)C(O)C8O)C)CO)CC5)C)C2)C)C(C19OC(O)C(CC9)C)C</smiles> <smiles>O1C2C(C3(C(C4C(CC3O)C5(C(=CC4)CC(OC6OC(C(OC7OC(C(O)C(O)C7O)C)C(O)C6OC8OC(C(O)C(O)C8O)C)CO)CC5)C)C2)C)C(C19OC(O)C(CC9)C)C</smiles> is Spirostane + 2o, -2h, o-hex-dhex-dhex. It is also related to or classified as steroid saponin .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCCC(C)(C)O)/C)/C</smiles> is a carotenol that is 1',2'-dihydro-beta,psi-carotene which carries a hydroxy group at position 1'. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a hydride of a gamma-carotene.


The molecule <smiles>O=C1C(=CO[C@@]2([C@@]1([C@H]3[C@@H](C[C@@H](C)CC3)C=C2)C)C)/C=C/C(=O)[C@@]4([C@@](O)(C=C[C@@H]5[C@@H]4CC[C@H](C5)C)C)C</smiles> <smiles>O=C1C(=CO[C@@]2([C@@]1([C@H]3[C@@H](C[C@@H](C)CC3)C=C2)C)C)/C=C/C(=O)[C@@]4([C@@](O)(C=C[C@@H]5[C@@H]4CC[C@H](C5)C)C)C</smiles> is Subnudatone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CN1C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-40880. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(=O)C=O</smiles> is the dialdehyde that is the smallest possible and which consists of ethane having oxo groups on both carbons. It has a role as a pesticide, an agrochemical and an allergen.


The molecule <smiles>COC1=CC=C(C=C1)C2=NN=C(O2)C(=O)N3CC(C3)OC4=CC=C(C=C4)CN5CC(C5)(CO)CO</smiles> is a diol resulting from hydrolysis of the oxetane ring of AZD1979. It is a diol, a N-acylazetidine, an aromatic ether, an oxadiazole and a tertiary carboxamide. It derives from an AZD1979.


The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/CO)/C)/C</smiles> is an apo carotenoid triterpenoid compound consisting of 8'-apo-beta-carotene having a hydroxy group at the 8'-position and an (R)-hydroxy substituent at the 3-position.


The molecule <smiles>C(\CCCCC)=C\C/C=C\C/C=C\C/C=C\CCCC=C</smiles> <smiles>C(\CCCCC)=C\C/C=C\C/C=C\C/C=C\CCCC=C</smiles> is an alkapentaene that is henicos-1-ene with 4 cis double bonds at positions 6,9,12 and 15. It has the role of lipoxygenase inhibitor . It has the role of algal metabolite . It is also related to or classified as alkapentaene  .


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


The molecule <smiles>CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is methyl alpha-D-arabinoside. It is also related to or classified as alpha-D-arabinoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C(CC)C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C(CC)C</smiles> is an alkylglucosinolate that is the conjugate base of glucocochlearin. It is also related to or classified as alkylglucosinolate .


The molecule <smiles>C(C(=O)C(=O)[O-])P(=O)(O)[O-]</smiles> is a monocarboxylic acid anion obtained by deprotonation of the carboxy and one of the phosphonate OH groups of 3-phosphonopyruvic acid. It derives from a pyruvate and a phosphonate(1-). It is a conjugate base of a 3-phosphonopyruvic acid. It is a conjugate acid of a 3-phosphonatopyruvate(3-).


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-40885. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@@H](CC3=O)OC)C)O)C(=C)C(=O)O2</smiles> is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, a secondary alcohol, an organic heterotricyclic compound, a pseudoguaianolide and an ether.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCC=2C=CC=CC2</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCC=2C=CC=CC2</smiles> is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-phenyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is a conjugate acid of gluconasturtiin(1-) . It is also related to or classified as benzenes , aralkylglucosinolic acid .


The molecule <smiles>CC1=CC=C(/C=C\2/CCN=C2)O1</smiles> <smiles>CC1=CC=C(/C=C\2/CCN=C2)O1</smiles> is A member of the class of pyrrolines that is 1-pyrroline carrying a 5-methyl-2-furanyl)methylene at position 3. It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as pyrroline  . It is also related to or classified as furans , olefinic compound .


The molecule <smiles>C1=C(C=C(C=C1O)S(=O)(=O)O)O</smiles> is a dihydroxybenzenesulfonic acid that is resorcinol in which the hydrogen meta- to both of the hydroxy groups is replaced by a sulfonic acid group. It has a role as a metabolite. It derives from a resorcinol.


The molecule <smiles>COC(=O)c1c(O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C</smiles> <smiles>COC(=O)c1c(O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C</smiles> is A member of the class of tetracenes that is tetracenomycin C in which the methoxy group at position 3 is replaced by a phenolic OH. It has the role of bacterial metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as methyl ester  .   It is also related to or classified as enol ether  .  It is also related to or classified as enone  . It is also related to or classified as polyphenol , triol , tetracenomycin .


The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CNC=N5)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)N</smiles> is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Ala-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the valyl residue at position 86 replaced by alanyl [MBP83-99(A(86))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[V](O)(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[V](O)(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A vanadium coordination entity that is ADP in which a hydrogen of the terminal phosphate group has been replaced by a (trihydroxido)(oxido)vanadium moiety. Its functional parent is ADP . It is also related to or classified as vanadium coordination entity .


The molecule <smiles>CC[C@H](C)[C@H](C(=O)O)N</smiles> is an alloisoleucine and a D-alpha-amino acid. It is an enantiomer of a L-alloisoleucine. It is a tautomer of a D-alloisoleucine zwitterion.


The molecule <smiles>[C@H](C([C@@H](C(=O)O)O)O)(C(=O)O)O</smiles> is an arabinaric acid. It is a conjugate acid of a D-arabinarate(1-). It is an enantiomer of a L-arabinaric acid.


The molecule <smiles>C=CC(C1=CC=C2CCCN21)=O</smiles> <smiles>C=CC(C1=CC=C2CCCN21)=O</smiles> is A member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying an acryloyl substituent at position 5. It has the role of mouse metabolite . It has the role of rat metabolite .  It is also related to or classified as enone  . It is also related to or classified as pyrrolizines , aromatic ketone .


The molecule <smiles>C1=CC(=C(C=C1NC(=O)N)Cl)Cl</smiles> is a member of the class of ureas that is urea substituted by a 3,4-dichlorophenyl group at position 1. It is a metabolite of the herbicide diuron. It has a role as a marine xenobiotic metabolite. It is a dichlorobenzene and a member of phenylureas.


The molecule <smiles>CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)[O-])O)Cl)Cl)O)[NH2+]C</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of devancoaminyl vancomycin. It is a tautomer of a devancoaminyl vancomycin.


The molecule <smiles>[H][C@]1(N)CONC1=O</smiles> <smiles>[H][C@]1(N)CONC1=O</smiles> is A 4-amino-1,2-oxazolidin-3-one that has S configuration. An antibiotic isolated from Erwinia uredovora. It has the role of anticonvulsant . It has the role of EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor . It has the role of anti-HIV agent . It is also related to or classified as 4-amino-1,2-oxazolidin-3-one  .


The molecule <smiles>C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)([C@@H](C)O)O</smiles> is a pyrrolizine alkaloid obtained from senecionine by formal addition of hydrogen peroxide across the ethylidene double bond. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a triol and a tertiary amino compound. It derives from a senecionine.


The molecule <smiles>C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@@]6([C@@H]([C@@H](CC(=O)C6=C5O)C)OC(=O)C)CO)O)O[C@@]2([C@@H]1OC(=O)C)CO)O</smiles> is a biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetoxy groups at C-5 and C-5', hydroxy groups at C-1, C-1', C-8 and C-8', hydroxymethyl groups at C-10a and C-10a', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a member of xanthones, a biaryl, an acetate ester, a polyphenol and a primary alcohol.


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3Br)O)OP(=O)(O1)[O-].[Na+]</smiles> is an organic sodium salt having 8-bromoguanosine 3',5'-cyclic phosphate as the counterion. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro. It has a role as a protein kinase G agonist and a muscle relaxant. It contains an 8-bromo-3',5'-cyclic GMP(1-).


The molecule <smiles>[O-]C(=O)C1=C(Cl)C(Cl)=CC=C1</smiles> <smiles>[O-]C(=O)C1=C(Cl)C(Cl)=CC=C1</smiles> is A chlorobenzoate obtained by deprotonation of the carboxy group of 2,3-dichlorobenzoic acid. The major species at pH 7.3. It is also related to or classified as chlorobenzoate .


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC2=CC=CC=C2)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(3-phenylpropyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.


The molecule <smiles>CCCC[C@H](C(=O)O)N</smiles> is the D-enantiomer of 2-aminohexanoic acid. It is an enantiomer of a L-norleucine. It is a tautomer of a D-norleucine zwitterion.


The molecule <smiles>CC1=CC=C(CC=2C=CNC2)O1</smiles> <smiles>CC1=CC=C(CC=2C=CNC2)O1</smiles> is A diarylmethane in which the two aryl groups are specified as 5-methylfuran-2-yl and pyrrol-3-yl. It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as furans , pyrroles , diarylmethane .


The molecule <smiles>CCC1=C(C(OC2=C1C=CC(=C2CN3CCCC3)O)(C)C)C4=CC=C(C=C4)OC</smiles> is a member of the class of chromenes that is 2H-1-benzopyran substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of pyrrolidines, a monomethoxybenzene, a member of phenols and a member of chromenes.


The molecule <smiles>CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C</smiles> is an N-acylurea that is (8R)-ergoline-8-carboxamide in which the hydrogen attached to the piperidine nitrogen (position 6) is substituted by an allyl group and the hydrogens attached to the carboxamide nitrogen are substituted by a 3-(dimethylamino)propyl group and an N-ethylcarbamoyl group. A dopamine D2 receptor agonist, cabergoline is used in the management of Parkinson's disease and of disorders associated with hyperprolactinaemia. It has a role as a dopamine agonist, an antiparkinson drug and an antineoplastic agent.


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O</smiles> is a kaempferol O-glucoside that is kaempferol attached to an alpha-L-glucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is an alpha-L-glucoside, a kaempferol O-glucoside, a monosaccharide derivative and a trihydroxyflavone. It derives from an alpha-L-glucose.


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and oleoyl respectively. It derives from an oleic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine(1-).


The molecule <smiles>CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=NOC(=C4)C)C(=O)N2C</smiles> <smiles>CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=NOC(=C4)C)C(=O)N2C</smiles> is N-[(2R,4aR,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>O1C(OCC2OC(OC3=C(OC4=C(C3=O)C(O)=C(OC)C(O)=C4)C5=CC(OC)=C(O)C=C5)C(O)C(O)C2O)C(OC(=O)/C=C/C6=CC(OC)=C(O)C=C6)C(O)C(O)C1CO</smiles> <smiles>O1C(OCC2OC(OC3=C(OC4=C(C3=O)C(O)=C(OC)C(O)=C4)C5=CC(OC)=C(O)C=C5)C(O)C(O)C2O)C(OC(=O)/C=C/C6=CC(OC)=C(O)C=C6)C(O)C(O)C1CO</smiles> is Spinacetin 3-(2''-feruloylgentiobioside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CSCCCCCCCCC(=NO)SC[C@@H](C(=O)O)N</smiles> is an S-substituted L-cysteine in which the thiol hydrogen of L-cysteine has been replaced by a 9-(methylthio)nonylhydroximoyl group. It has a role as an Arabidopsis thaliana metabolite. It is a N-hydroxyimidothioate, a S-substituted L-cysteine and a methyl sulfide.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C(C)C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C(C)C</smiles> is A alkylglucosinolate that is the conjugate base of glucoputranjivin. It is also related to or classified as alkylglucosinolate .


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-proline. It derives from a L-tyrosine and a L-proline.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)C(=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[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)OC(=O)C)NC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C</smiles> is a linear amino tetrasaccharide that consists of four 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by (1->4)-linkages. It is a carbohydrate acid derivative and an amino tetrasaccharide.


The molecule <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is dTDP-L-rhamnose. It has the role of human metabolite . It is a conjugate acid of dTDP-L-rhamnose(2-) . It is also related to or classified as dTDP-rhamnose  .


The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=N3)[O-])C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O</smiles> is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as position N1 of FMNH2. It is a conjugate base of a FMNH2(2-) and a FMNH2.


The molecule <smiles>CC1=C(C=CC(=C1)Cl)O[C@@H](C)C(=O)O</smiles> is the (S)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the inactive stereoisomer of the racemic herbicide mecoprop. It is a conjugate acid of a (S)-2-(4-chloro-2-methylphenoxy)propanoate. It is an enantiomer of a (R)-mecoprop.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O</smiles> is an aldono-1,5-lactone obtained from D-gluconic acid. It has a role as an animal metabolite and a mouse metabolite. It is a gluconolactone and an aldono-1,5-lactone. It derives from a D-gluconic acid.


The molecule <smiles>CCC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O</smiles> <smiles>CCC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O</smiles> is A hydroxy-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-hydroxy-3-methyl-N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of glucocleomin(1-) . It is also related to or classified as hydroxy-alkylglucosinolic acid .


The molecule <smiles>[C@@H]1(N2C(NC(C(=C2)C)=O)=O)O[C@@H]([C@H](C1)O)COP(OP(O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)(=O)O)(=O)O</smiles> <smiles>[C@@H]1(N2C(NC(C(=C2)C)=O)=O)O[C@@H]([C@H](C1)O)COP(OP(O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)(=O)O)(=O)O</smiles> is the alpha-anomer of dTDP-L-rhamnose. It has the role of plant metabolite . It is also related to or classified as dTDP-L-rhamnose  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=C1CC1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a diastereoisometic mixture containing (2S,4R)- and (2S,4S)-hypoglycin B. A metabolite of hypoglycin A found in unripe ackee fruit. It has a role as a phytotoxin and a plant metabolite. It contains a (2S,4R)-hypoglycin B and a (2S,4S)-hypoglycin B.


The molecule <smiles>CC(=O)O[C@@H]1[C@H](CN[C@@H]1CC2=CC=C(C=C2)OC)O</smiles> is an antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system. It has a role as an antiparasitic agent, a DNA synthesis inhibitor, a protein synthesis inhibitor, an antineoplastic agent, an antimicrobial agent, a bacterial metabolite and an anticoronaviral agent. It is a monohydroxypyrrolidine and an organonitrogen heterocyclic antibiotic.


The molecule <smiles>N[C@H](C(O)=O)CCC(=O)N[C@@H](CC=1N=CNC1)C(O)=O</smiles> <smiles>N[C@H](C(O)=O)CCC(=O)N[C@@H](CC=1N=CNC1)C(O)=O</smiles> is A glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of histidine. It has the role of mammalian metabolite . It is a conjugate acid of gamma-Glu-His(1-) . It is also related to or classified as glutamyl-L-amino acid .


The molecule <smiles>CCCCC[C@H](C)OC(=O)/C=C/C1=CC(=C(C=C1)O)O</smiles> is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with heptan-2-ol. It has been isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite.


The molecule <smiles>OC(=O)\C=C\C=C\C=C\C=C\CCCCCCCCCCCCCCC</smiles> <smiles>OC(=O)\C=C\C=C\C=C\C=C\CCCCCCCCCCCCCCC</smiles> is tetracosatetraenoic acid n-6. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>O1[C@]2([C@@]3(O)C([C@]([C@@H](OC(=O)C)[C@]4([C@]([C@@H](OC(=O)C)[C@@H]3OC(=O)C)([C@@H](OC(=O)C)C[C@H](O)C4=C)COC(=O)C5=CC=CC=C5)[H])(CC2=O)[H])(C1)C)C</smiles> <smiles>O1[C@]2([C@@]3(O)C([C@]([C@@H](OC(=O)C)[C@]4([C@]([C@@H](OC(=O)C)[C@@H]3OC(=O)C)([C@@H](OC(=O)C)C[C@H](O)C4=C)COC(=O)C5=CC=CC=C5)[H])(CC2=O)[H])(C1)C)C</smiles> is Taxinine m. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O</smiles> is an alditol 1-phosphate that is the 1-O-phospho derivative of mannitol with D-configuration. It has a role as a human metabolite and an Escherichia coli metabolite. It is an alditol 1-phosphate and a hexitol phosphate. It derives from a D-mannitol. It is a conjugate acid of a D-mannitol 1-phosphate(2-).


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)CC(=O)C(=O)C3=C(O)C(OC)=C(O)C=C3O)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)CC(=O)C(=O)C3=C(O)C(OC)=C(O)C=C3O)C(O)=O</smiles> is 6-{4-[2,3-dioxo-3-(2,4,6-trihydroxy-3-methoxyphenyl)propyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/C(C)C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/C(C)C</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-methyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is a conjugate acid of glucoputranjivin(1-) . It is also related to or classified as alkylglucosinolic acid .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a tripeptide composed of L-alanine, L-glutamine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-glutamine and a L-proline.


The molecule <smiles>C1CC(=O)C=C1</smiles> is an enone that is cyclopentanone having a C=C double bond at position 2. It has a role as a Hsp70 inducer. It is an enone and an alicyclic ketone.


The molecule <smiles>C([C@H]([C@@H]([C@@H]([C@H](C(=O)[O-])N)O)O)O)O</smiles> is a galactosaminate that is the conjugate base of D-galactosaminic acid. It is a conjugate base of a D-galactosaminic acid.


The molecule <smiles>CC1=CC=C(C=C1)N=C=O</smiles> is an isocyanate comprising a benzene core with isocyanato and methyl substituents para to each other. It has a role as a hapten and an allergen. It is a member of isocyanates and a member of toluenes.


The molecule <smiles>CC(C)[C@@H](C(=O)[O-])NC(=O)[C@@H]1CCC(=O)N1</smiles> is a peptide anion that is the conjugate acid of pyroglutamylvaline, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of a pyroglutamylvaline.


The molecule <smiles>[NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O</smiles> is conjugate base of N(omega)-phospho-L-arginine having anionic carboxy and phosphate groups and protonated amino and guanidino nitrogens. It is also related to or classified as alpha-amino-acid anion , organophosphate oxoanion .


The molecule <smiles>C1=CC(=CC=C1CCNC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H]([C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])OCC2=COC(=C2)C[NH3+]</smiles> is tetraanion of methanofuran arising from deprotonation of all five carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a methanofuran.


The molecule <smiles>CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the tetraanion obtained by the deprotonation of all the phosphate OH groups of eritoran. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C=1C=C2C(=CC1)N(C=C2CC(C(C(C)C)=O)OC(C)=O)C</smiles> <smiles>C=1C=C2C(=CC1)N(C=C2CC(C(C(C)C)=O)OC(C)=O)C</smiles> is xenocyloin H. Its functional parent is xenocyloin C . It is also related to or classified as xenocyloin  . It is also related to or classified as carboxylic ester  . It is also related to or classified as methylindole  .


The molecule <smiles>[C@H]1(O)C(OCC(OC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)O[C@H](CS(O)(=O)=O)[C@H]([C@@H]1O)O</smiles> <smiles>[C@H]1(O)C(OCC(OC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)O[C@H](CS(O)(=O)=O)[C@H]([C@@H]1O)O</smiles> is A glycosylglycerol derivative that is 1,2-ditetradecanoylglycerol in which the hydroxy hydrogen at position 3 has been replaced by a 6-sulfoquinovopyranosyl residue. It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is tetradecanoic acid . Its functional parent is 6-sulfo-D-quinovose . It is also related to or classified as glycosylglycerol derivative .


The molecule <smiles>C[C@H]1C[C@H](C(=O)/C=C/[C@H]([C@H](OC(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)[C@@H](C)O)C)C</smiles> is an organic cation that is the conjugate acid of neomethymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neomethymycin.


The molecule <smiles>CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C</smiles> is a cadinane sesquiterpenoid that is cadin-4-ene carrying a hydroxy substituent at position 10. It has a role as a plant metabolite, a fungicide and a volatile oil component. It is a cadinane sesquiterpenoid, a carbobicyclic compound, a tertiary alcohol and a member of octahydronaphthalenes.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is an amino disaccharide consisting of N-acetyl-alpha-D-galactopyranosamine and N-acetyl-beta-D-galactofuranosamine residues joined in sequence by a (1->3) glycosidic linkage. It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>CC(C)C1=C(N(C(=O)NC1=O)COCC2=CC=CC=C2)CC3=CC=CC=C3</smiles> is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by benzyloxymethyl, isopropyl, and benzyl groups, respectively. It derives from a uracil.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA.


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@H](C[C@@H]([C@@H](C3=N[C@H](CS3)/C=C(/C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)\\C)C)O)C)C(C)(C)C</smiles> is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton where the isoleucyl residue carries an N-methyl substituent and the side-chain adjacent to the lactone is tert-butyl. It has a role as a metabolite and an antineoplastic agent. It is an apratoxin and a member of 1,3-thiazoles.


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC(=CC=C4)F</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC(=CC=C4)F</smiles> is (6S,7S,8R)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\\C)/C=C/[C@@H]2[C@H]([C@]3(CO3)[C@H]([C@@](O2)(C)O)O)O)C)NC(=O)/C=C\\[C@H](C)OC(=O)C</smiles> is a spiro-epoxide with potent cytotoxic activity against human tumour cells. It is isolated from Pseudomonas sp. no.2663. It has a role as an antineoplastic agent and a bacterial metabolite. It is an acetate ester, a cyclic hemiketal, a member of pyrans, a secondary alcohol, a monocarboxylic acid amide and a spiro-epoxide.


The molecule <smiles>O=C1O[C@H](C(=O)N([C@H]([C@H](O)CC(O[C@@H]([C@@H]1C)CCCCCCC)=O)CC2=CC=CC=C2)C)C(C)C</smiles> <smiles>O=C1O[C@H](C(=O)N([C@H]([C@H](O)CC(O[C@@H]([C@@H]1C)CCCCCCC)=O)CC2=CC=CC=C2)C)C(C)C</smiles> is Hapalosin. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>[C@]12(O[C@]3(C[C@]4([C@@]5(CC[C@]6(C[C@@H](O)CC[C@]6(C)[C@]5(CC[C@@]4(C)[C@]3([C@@H]1C)[H])[H])[H])[H])[H])[H])C(C[C@H](CN2)C)OC(=O)C</smiles> <smiles>[C@]12(O[C@]3(C[C@]4([C@@]5(CC[C@]6(C[C@@H](O)CC[C@]6(C)[C@]5(CC[C@@]4(C)[C@]3([C@@H]1C)[H])[H])[H])[H])[H])[H])C(C[C@H](CN2)C)OC(=O)C</smiles> is an organic heterohexacyclic compound that is soladulcidine carrying an acetoxy substituent at position 23. It has the role of mouse metabolite . It has the role of rat metabolite .  It is also related to or classified as 3beta-hydroxy steroid  .  It is also related to or classified as acetate ester  . It is also related to or classified as azaspiro compound , oxaspiro compound , organic heterohexacyclic compound .


The molecule <smiles>C[C@]1(CC[C@@H]2C(=CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)C1)C=C</smiles> is a pimarane diterpenoid in which the hydrogen at position 3beta has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a pimarane diterpenoid and a secondary alcohol. It derives from a hydride of a 9beta-pimara-7,15-diene.


The molecule <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(C=C4)=O)CC3)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)(C)O)C)[H])[H])C</smiles> <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(C=C4)=O)CC3)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)(C)O)C)[H])[H])C</smiles> is 25-hydroxycholest-1,4-dien-3-one. It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as cholestanoid .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])O)O</smiles> is a member of the class of catechols that is benzene-1,2-diol substituted by a nitro group at position 4.It is the by-product of the hydroxylation of p-nitrophenol. It has a role as a lipoxygenase inhibitor and a human xenobiotic metabolite. It is a C-nitro compound and a member of catechols. It is a conjugate acid of a 2-hydroxy-4-nitrophenolate.


The molecule <smiles>CC(=O)N/C=C(/CC(=O)O)\\C(=O)O</smiles> is a dicarboxylic acid that is succinic acid substituted by a acetamidomethylidene group at position 2. It is a dicarboxylic acid, a member of acetamides and an olefinic compound. It derives from a succinic acid. It is a conjugate acid of a 2-(acetamidomethylidene)succinate(2-).


The molecule <smiles>CC(C)=CC/C=C(\C)/CCO</smiles> <smiles>CC(C)=CC/C=C(\C)/CCO</smiles> is an isogeraniol that has (E)-configuration. It has the role of plant metabolite . It is also related to or classified as isogeraniol  . It is also related to or classified as monoterpenoid .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C=C(C2=O)C(=O)O</smiles> is a dioxo monocarboxylic acid that is 1,4-naphthoquinone substituted at position 2 by a carboxy group. It is a dioxo monocarboxylic acid and a member of 1,4-naphthoquinones. It derives from a 1,4-naphthoquinone. It is a conjugate acid of a 1,4-naphthoquinone-2-carboxylate.


The molecule <smiles>C1=CC=C(C(=C1)N)S/C(=C(/C(=C(/SC2=CC=CC=C2N)\\N)/C#N)\\C#N)/N</smiles> is an aryl sulfide that is (2Z,3Z)-bis[amino(sulfanyl)methylidene]butanedinitrile in which the sulfanyl hydrogens are replaced by 2-aminophenyl groups. An inhibitor of mitogen-activated protein kinase that also exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, an antioxidant, an osteogenesis regulator and a vasoconstrictor agent. It is an enamine, an aryl sulfide, a substituted aniline and a dinitrile.


The molecule <smiles>CC1=C[N+](=CN1CCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N</smiles> is an imidazolium ion formed via cyclo-dimerisation of L-lysine and methylglyoxal. It has a role as an epitope. It is an imidazolium ion, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as tetradecanoyl (myristoyl); major species at pH 7.3. It is a conjugate base of a 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).


The molecule <smiles>C(\CC/C=C/C\C=C\CC\C=C\CC/C=C/CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C)=C/CC</smiles> <smiles>C(\CC/C=C/C\C=C\CC\C=C\CC/C=C/CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C)=C/CC</smiles> is an O-acylcarnitine in which the acyl group is specified as (4E,7E,10E,13E,16E,19E)-docosahexaenoyl. It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as O-acylcarnitine .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O</smiles> is a nucleotide-alditol having cytosine as the nucleobase and ribitol as the alditol portion. It is a conjugate acid of a CDP-ribitol(2-).


The molecule <smiles>CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O</smiles> is a labdane diterpenoid isolated from the Indian Coleus plant. It has a role as a plant metabolite, an anti-HIV agent, a protein kinase A agonist, an adenylate cyclase agonist, an antihypertensive agent and a platelet aggregation inhibitor. It is a labdane diterpenoid, an acetate ester, an organic heterotricyclic compound, a triol, a cyclic ketone and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 18:1 in which the acyl group specified as position 1 is (11Z)-octadecenoyl. It derives from a cis-vaccenic acid.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C4=CC=CC=C4)COC(=O)CC(O)=O</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C4=CC=CC=C4)COC(=O)CC(O)=O</smiles> is 5,6,7-Trihydroxyflavone 7-(6''-malonylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1(C)OC(C)(CCC1O)C=C</smiles> <smiles>CC1(C)OC(C)(CCC1O)C=C</smiles> is A member of the class of oxanes that is oxane substituted by methyl groups at positions 2,2 and 6, by a hydroxy group at position 3 and by an ethenyl group at position 6. It has the role of pheromone . It has the role of flavouring agent . It has the role of plant metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as oxanes , olefinic compound .


The molecule <smiles>CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=N7)/C=C\\8/C([C@@H](C(=N8)/C(=C4\\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[OH3+].[Co]</smiles> is an alkylcob(III)alamin and a member of cob(III)alamins. It has a role as a human metabolite. It is a conjugate acid of a hydroxocobalamin.


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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is an amino tetrasaccharide comprised of a linear sequence of 4-O-sulfo-beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->3) and (1->4). It is also related to or classified as oligosaccharide sulfate , amino tetrasaccharide .


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 galactotriose that is D-galactpyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from a beta-D-Galp-(1->3)-D-Galp.


The molecule <smiles>O(C(CC([O-])=O)C[N+](C)(C)C)C(CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O</smiles> <smiles>O(C(CC([O-])=O)C[N+](C)(C)C)C(CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O</smiles> is an O-acylcarnitine in which the acyl group is specified as (4E,7E,10E,13E,16E)-docosapentaenoyl. It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as O-acylcarnitine .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)/C)/C)/C)C</smiles> is a member of the class of tetralins obtained by formal epoxidation across the 2,3-double bond of menatetrenone. It has a role as a human metabolite and a rat metabolite. It is an epoxide, a member of tetralins, a diketone, an aromatic ketone and an olefinic compound. It derives from a menatetrenone.


The molecule <smiles>CC(=O)CC(=O)C1=C(C=C2CC3=C(C(=CC=C3)O)C(=O)C2=C1O)CC(=O)O</smiles> is a member of the class of anthraquinones that is 10-oxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetic acid bearing two additional hydroxy substituents at positions 4 and 5. An intermediate in the biosynthesis of nogalamycin. It has a role as a bacterial metabolite. It is a member of anthracenes, an oxo monocarboxylic acid, a polyketide, a polyphenol, an aromatic ketone and a cyclic ketone. It derives from an anthrone. It is a conjugate acid of a 12-deoxynogalonate(1-).


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1CCCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1CCCCC(O)=O</smiles> is A monocarboxylic acid that is thromboxane B1 which is lacking two methylenes in the carboxyalkyl chain. It is a urinary metabolite of thromboxane B2. It has the role of rat metabolite . Its functional parent is thromboxane B1 . It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as thromboxanes B  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is dianion of UDP-alpha-D-glucose arising from deprotonation of both free OH groups on the diphosphate moiety. It is a nucleotide-sugar oxoanion, a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-) and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-alpha-D-glucose.


The molecule <smiles>CC(C)=CCC(=C(C)CCO)[H]</smiles> <smiles>CC(C)=CCC(=C(C)CCO)[H]</smiles> is A homoallylic alcohol that is 2,6-dimethylocta-2,5-diene in which a hydrogen of the methyl group at position 8 has been replaced by a hydroxy group. It has the role of plant metabolite . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as primary alcohol  . It is also related to or classified as monoterpenoid .


The molecule <smiles>CC[N+]1=C(C=CC2=C1C=CC(=C2)N(C)C)/C=C/C=C/C3=CC=C(C=C3)N(C)C</smiles> is a cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 6-(dimethylamino)-1-ethylquinolinium-2-yl groups at either end. It has a role as a fluorochrome. It is a tertiary amine and a quinolinium ion.


The molecule <smiles>CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CC[NH+]4CCOCC4.[Cl-]</smiles> is a hydrochloride salt obtained from equimola amounts of moricizine and hydrogen chloride. It has a role as an anti-arrhythmia drug. It contains a moricizine.


The molecule <smiles>[H][C@](O)(CO)[C@@]([H])(O)C(=O)C=O</smiles> <smiles>[H][C@](O)(CO)[C@@]([H])(O)C(=O)C=O</smiles> is A 2-keto-xylose having L-threo configuration; a degradation product of L-ascorbic acid. It is also related to or classified as 2-keto-xylose .


The molecule <smiles>O=C1OC(=CC2=C1C[C@]3([C@]4([C@@H]([C@@]5([C@H](C(C(=O)CC5)(C)C)CC4)C)CC[C@@H]3O2)C)C)C</smiles> <smiles>O=C1OC(=CC2=C1C[C@]3([C@]4([C@@H]([C@@]5([C@H](C(C(=O)CC5)(C)C)CC4)C)CC[C@@H]3O2)C)C)C</smiles> is Chevalone G. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>N1(C(=C(N=C1)C#N)N)C(C=2C=CC=CC2)=O</smiles> <smiles>N1(C(=C(N=C1)C#N)N)C(C=2C=CC=CC2)=O</smiles> is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by benzoyl and cyano groups, respectively. It is also related to or classified as nitrile  . It is also related to or classified as aminoimidazole , N-acylimidazole , primary amino compound .


The molecule <smiles>C1C(N=C(S1)C2=CC=CC=C2O)C(=O)O</smiles> is a monocarboxylic acid consisting of 2-(2-hydroxyphenyl)-4,5-dihydrothiazole having a carboxy group at the 4-position. It is a monocarboxylic acid and an imidothioate.


The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of 7-methyl-GTP; major species at pH 7.3. It derives from a GTP(3-). It is a conjugate base of a 7-methyl-GTP.


The molecule <smiles>CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)O</smiles> is the ester obtained by formal condensation of mandelic acid and 3,3,5-tricyclohexanol. It is a direct-acting smooth muscle relaxant used to dilate blood vessels. It has a role as a vasodilator agent. It is a carboxylic ester and a secondary alcohol. It derives from a mandelic acid and a 3,3,5-trimethylcyclohexanol.


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](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)CO)CO)CO)O)O)O)O</smiles> is a maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It has a role as an Escherichia coli metabolite.


The molecule <smiles>CC(C)=CC/C=C(/C)\CCO</smiles> <smiles>CC(C)=CC/C=C(/C)\CCO</smiles> is an isogeraniol that has (Z)-configuration. It has the role of pheromone . It has the role of plant metabolite . It is also related to or classified as isogeraniol  . It is also related to or classified as monoterpenoid .


The molecule <smiles>OC1=CC(CC(=O)C(O)=O)=CC(O)=C1O</smiles> <smiles>OC1=CC(CC(=O)C(O)=O)=CC(O)=C1O</smiles> is 2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid. Its functional parent is pyruvic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>C(C(=O)[O-])S</smiles> is a monocarboxylic acid anion. It derives from a glycolate. It is a conjugate base of a thioglycolic acid. It is a conjugate acid of a thioglycolate(2-).


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCC/C=C\CCCCCC</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCC/C=C\CCCCCC</smiles> is 18Z-pentacosenoic acid. It is also related to or classified as very long-chain fatty acid  .


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


The molecule <smiles>C1CSCCS1</smiles> <smiles>C1CSCCS1</smiles> is A  dithiane  that is cyclohexane in which the -CH2- units at positions 1 and 2 have been replaced by sulfur atoms. It is also related to or classified as dithiane  .


The molecule <smiles>N1(C(=C(N=C1)C#N)N)NC=2C=CC=CC2</smiles> <smiles>N1(C(=C(N=C1)C#N)N)NC=2C=CC=CC2</smiles> is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by anilino and cyano groups, respectively. It is also related to or classified as nitrile  . It is also related to or classified as aminoimidazole , primary amino compound , secondary amino compound .


The molecule <smiles>CSCC[C@@H](C(=O)N)N</smiles> is an amino acid amide that is L-methionine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-methionine derivative.


The molecule <smiles>C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O2</smiles> is a polycyclic cage that is the methyl ester derivative of platensimycin B4. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a monosaccharide derivative, a member of phenols, a benzoate ester, a polycyclic cage, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin B4.


The molecule <smiles>C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.Cl</smiles> is a hydrochloride obtained by combining amiloride with one molar equivalent of hydrochloric acid. It has a role as a diuretic and a sodium channel blocker. It contains an amiloride(1+).


The molecule <smiles>CCC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O</smiles> <smiles>CCC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O</smiles> is A hydroxy-alkylglucosinolate that is 2-methylbutylglucosinolate which has been hydroxylated at the 2-position of the 2-methylbutyl chain. Its functional parent is 2-methylbutylglucosinolate . It is also related to or classified as hydroxy-alkylglucosinolate .


The molecule <smiles>O1C(CC(=CC1)C)C=C(C)C</smiles> <smiles>O1C(CC(=CC1)C)C=C(C)C</smiles> is A member of the class of pyrans that is 3,6-dihydro-2H-pyran which is substituted at positions 2 and 4 by a 2-methylprop-1-en-1-yl group and a methyl group, respectively. It has the role of flavouring agent . It has the role of animal metabolite . It has the role of plant metabolite . Its functional parent is nerol . It is also related to or classified as monoterpenoid , pyrans , olefinic compound .


The molecule <smiles>C([C@H]([C@H]([C@H](C(=O)CO)O)O)O)OP(=O)(O)O</smiles> is a ketohexose monophosphate consisting of D-psicose having a phosphate group located at the 6-position. It derives from a D-psicose. It is a conjugate acid of a D-psicose 6-phosphate(2-).


The molecule <smiles>OC(=O)C1=C(Cl)C(Cl)=CC=C1</smiles> <smiles>OC(=O)C1=C(Cl)C(Cl)=CC=C1</smiles> is A chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 3 are substituted by chloro groups. It has the role of impurity . It has the role of bacterial xenobiotic metabolite . Its functional parent is benzoic acid . It is a conjugate acid of 2,3-dichlorobenzoate .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as chlorobenzoic acid .


The molecule <smiles>[C@@]12([C@@]3([C@]([C@]4([C@](CC3)(C(C(CC4)=O)(C)C)[H])C)(C[C@](C1=C)(C(=O)[C@H](C2=O)C)C)[H])C)C(=O)OC</smiles> <smiles>[C@@]12([C@@]3([C@]([C@]4([C@](CC3)(C(C(CC4)=O)(C)C)[H])C)(C[C@](C1=C)(C(=O)[C@H](C2=O)C)C)[H])C)C(=O)OC</smiles> is protoaustinoid B. It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  .     It is also related to or classified as carboxylic ester  . It is also related to or classified as cyclic terpene ketone , terpene lactone , organic heterotetracyclic compound , meroterpenoid .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O</smiles> is a 21-hydroxy steroid that consists of pregn-4-ene substituted by hydroxy groups at positions 11 and 21 and oxo groups at positions 3 and 20. Corticosterone is a 21-carbon steroid hormone of the corticosteroid type produced in the cortex of the adrenal glands. It has a role as a human metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone and a glucocorticoid. It derives from a hydride of a pregnane.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCS(C)=O</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCS(C)=O</smiles> is A thia-glucosinolic acid that is glucoerucin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide. Its functional parent is glucoerucin . It is a conjugate acid of glucoraphanin(1-) . It is also related to or classified as sulfoxide  . It is also related to or classified as thia-alkylglucosinolic acid .


The molecule <smiles>N1(C(=C(N=C1)C#N)N)C(=O)N</smiles> <smiles>N1(C(=C(N=C1)C#N)N)C(=O)N</smiles> is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by aminocarbonyl and cyano groups, respectively. It is also related to or classified as nitrile  . It is also related to or classified as aminoimidazole , primary amino compound .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O</smiles> is a cardenolide glycoside consisting of digitoxigenin having an alpha-L-rhamnosyl moiety attached at the O(3)-position. It derives from a digitoxigenin.


The molecule <smiles>CN(CC1=C(C(=CC(=C1)Br)Br)N)C2CCCCC2.Cl</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of bromhexine and hydrogen chloride. It is used as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum). It has a role as a mucolytic. It contains a bromhexine(1+).


The molecule <smiles>COC1=CC2=C(C=CC=C2N3CCN(CC3)CCNC(=O)C4=CC=C(C=C4)F)C=C1.Cl</smiles> is a hydrochloride salt that is obtained by reaction of 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide with one equivalent of hydrogen chloride. Highly potent selective 5-HT1A receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and < 6.0 for 5-HT1A, 5-HT1B, 5-HT1C, 5-HT2 and 5-HT3 receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation mechanism, and may display positive cooperativity. Anxiolytic following central administration in vivo. It has a role as a serotonergic agonist and an anxiolytic drug. It contains a 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide(1+).


The molecule <smiles>C1=CC=C(C=C1)CC2=CN(C(=O)NC2=O)COCCO</smiles> is a pyrimidone that is uracil which is substituted by a 2-hydroxyethoxymethyl group at position 1 and a benzyl group at position 5. It is a primary alcohol, a hydroxyether and a pyrimidone. It derives from a uracil.


The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)OC(C)=O)C)=O)/CCC=C(C)C</smiles> <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)OC(C)=O)C)=O)/CCC=C(C)C</smiles> is A class I yanuthone that is 5,6-epoxy-cyclohex-2-en-1-one which is substituted at positions 3, 4, and 6 by methyl, acetoxy, and trans,trans-farnesyl groups, respectively (the R,R,R stereoisomer). Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 17.5 +-3.9 muM). It has the role of antifungal agent . It has the role of Aspergillus metabolite . Its functional parent is 7-deacetoxyyanuthone A . Its functional parent is (2-trans,6-trans)-farnesol .  It is also related to or classified as acetate ester  . It is also related to or classified as class I yanuthone .


The molecule <smiles>N1(C(=C(N=C1)C#N)N)N</smiles> <smiles>N1(C(=C(N=C1)C#N)N)N</smiles> is an aminoimidazole that is 1H-imidazole which is substituted by amino groups at positions 1 and 5, and by a cyano group at position 4. It is also related to or classified as nitrile  . It is also related to or classified as aminoimidazole , primary amino compound .


The molecule <smiles>C1CC(C1)C(=O)NC[C@@H]2[C@H]([C@@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> <smiles>C1CC(C1)C(=O)NC[C@@H]2[C@H]([C@@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> is N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]cyclobutanecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(CCCCCC(=O)O)CCCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is dodecane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as an EC 1.1.1.1 (alcohol dehydrogenase) inhibitor and a human metabolite. It is a conjugate acid of a dodecanedioate(2-). It derives from a hydride of a dodecane.


The molecule <smiles>CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O</smiles> is a pyridinium ion that is the O-pyrophosphoryl derivative of pyrithiamine. It has a role as an antimicrobial agent. It derives from a pyrithiamine.


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(O)=O)C(O)=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(O)=O)C(O)=O</smiles> is an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine. It has the role of mouse metabolite . It is a conjugate acid of lipid II(3-) . It is also related to or classified as undecaprenyldiphospho-N-acetylmuramoyl peptide .


The molecule <smiles>CCC(/C=C/C=C\\C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid.


The molecule <smiles>C(=O)([C@@H](N)CO)N[C@H](C(=O)O)CCCCN</smiles> <smiles>C(=O)([C@@H](N)CO)N[C@H](C(=O)O)CCCCN</smiles> is A dipeptide composed of L-serine and L-lysine joined by a peptide linkage. It is a constituent of bacterial cell wall peptidoglycan type A11.14 and A3alpha. It has the role of bacterial metabolite . Its functional parent is L-serine . Its functional parent is L-lysine . It is also related to or classified as dipeptide  .


The molecule <smiles>CCS(=O)CCSP(=O)(OC)OC</smiles> <smiles>CCS(=O)CCSP(=O)(OC)OC</smiles> is oxydemeton-methyl. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 2-(ethanesulfinyl)ethanol . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>C[C@H]1CCC[C@@H](O1)CC2CC3=C(C(=CC(=C3)O)OC)C(=O)O2</smiles> is a member of the class of isocoumarins that is asperentin in which the hydroxy group at position 8 has been replaced by a methoxy group. It is a fungal metabolite isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of isocoumarins, a member of phenols, an aromatic ether and a member of pyrans. It derives from an asperentin.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)C)O</smiles> is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is acetyl. A synthetic modification of the natural ganglioside GM2.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\S([O-])(=O)=O)/CCC=CS(=O)C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\S([O-])(=O)=O)/CCC=CS(=O)C</smiles> is A glucosinolate resulting from the removal of the proton from the oxime hydrogen sulfate group of glucoraphenin. Its functional parent is gluconapin(1-) . It is also related to or classified as glucosinolate  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 2-hydroxyhexacosanoyl-CoA; major species at pH 7.3. It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  . It is also related to or classified as fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-glucopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen. It derives from an alpha-D-glucose.


The molecule <smiles>CCCCSP(=O)(SCCCC)SCCCC</smiles> <smiles>CCCCSP(=O)(SCCCC)SCCCC</smiles> is tribufos. It has the role of defoliant . It is also related to or classified as organic thiophosphate .


The molecule <smiles>CCOC1=C(C=CC(=C1)C=O)OC(=O)C(C)C</smiles> is a member of the class of benzaldehydes that is benzaldehyde substituted by an ethoxy group at position 3 and by a (2-methylpropanoyl)oxy group at position 4. It has a role as a flavouring agent. It is an aromatic ether, a member of benzaldehydes and a carboxylic ester.


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


The molecule <smiles>CC(/C=C/C1CCC2=C(O1)C=C(C(=C2C=O)O)CC=C(C)C)O</smiles> is a chromenol that is 3,4-dihydro-2H-chromene substituted by a hydroxy group at position 6, a 3-hydroxybut-1-en-1-yl at position 2, a formyl group at position 5 and a prenyl group at position 7. Isolated from Chaetomium globosum, it exhibits radical scavenging and cytotoxic activity towards several tumour cell lines. It has a role as a radical scavenger and a Chaetomium metabolite. It is a chromenol and an aldehyde.


The molecule <smiles>CS(=O)(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O</smiles> <smiles>CS(=O)(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O</smiles> is glucocheirolin. Its functional parent is propylglucosinolate . It is also related to or classified as sulfone  .


The molecule <smiles>C1C=C[C@H]([C@H]2C1=NC3=C(C=CC=C3N2)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid.


The molecule <smiles>O=C1C=C2[C@@]3(OC[C@@]([C@H]1O3)(OC(=O)C)C)CC[C@]4([C@@]2(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC=CC7C6C5)C)C</smiles> <smiles>O=C1C=C2[C@@]3(OC[C@@]([C@H]1O3)(OC(=O)C)C)CC[C@]4([C@@]2(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC=CC7C6C5)C)C</smiles> is Asperindole B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(CCCCCCCC)CCCCC(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)CCCCN)=O)CCCCN)=O)CCCCN)=O)CO)CSCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)=O</smiles> <smiles>C(CCCCCCCC)CCCCC(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)CCCCN)=O)CCCCN)=O)CCCCN)=O)CO)CSCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)=O</smiles> is A triacyl lipopeptide that is N-palmitoyl-Cys-Ser-Lys-Lys-Lys-Lys in which the side-chain thiol hydrogen on the Cys residue has been replaced by a 2,3-bis(palmitoyloxy)propyl group. It has the role of antineoplastic agent . It has the role of neuroprotective agent . It has the role of Toll-like receptor 2 agonist . It is also related to or classified as lipopeptide antibiotic , pentapeptide , triacyl lipopeptide .


The molecule <smiles>C[C@H]1C[C@H]2C[C@H]([C@@]([C@@H]3[C@@H]2[C@@H]4[C@@H]1CC[C@]([C@H]4CC3)(C)NC=O)(C)[N+]#[C-])C</smiles> is a tetracyclic diterpenoid that is hexadecahydropyrene substituted by isocyano group at position 8, methyl groups at positions 1, 4, 7 and 8 and a formamido group at position 1. Isolated from the tropical marine sponge Cymbastela hooperi, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a tetracyclic diterpenoid, an isocyanide and a member of formamides.


The molecule <smiles>C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo and phenolic hydroxy groups of flavianic acid. It is an organosulfonate oxoanion and a phenolate anion. It is a conjugate base of a flavianic acid.


The molecule <smiles>C(CCC(=O)O)CC(CCS)S</smiles> is a thio-fatty acid that is reduced form of lipoic acid. A potent antioxidant shown to directly destroy superoxide, hydroperoxy and hydroxyl radicals; also has neuroprotective and anti-tumour effects. It has a role as a neuroprotective agent, an antioxidant and a human metabolite. It derives from an octanoic acid. It is a conjugate acid of a dihydrolipoate.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a flavanone glycoside that is (-)-taxifolin substituted by a beta-D-xylopyranosyl residue at position 3. It has a role as a metabolite. It is a beta-D-xyloside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (-)-taxifolin and a beta-D-xylose.


The molecule <smiles>CC(=O)N[C@@H](CCSC)C(=O)[O-]</smiles> is an L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine, obtained by deprotonation of the carboxy group. It is a conjugate base of a N-acetyl-L-methionine. It is an enantiomer of a N-acetyl-D-methionine(1-).


The molecule <smiles>CC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO</smiles> <smiles>CC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO</smiles> is (2R,3R)-1-acetyl-2-(hydroxymethyl)-N-(3-methoxyphenyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=CC=C(C=C1)N2C(=O)C3=CC=CC4=C3C(=CC(=C4N)S(=O)(=O)[O-])C2=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of lissamine flavine FF. It is a conjugate base of a lissamine flavine FF free acid.


The molecule <smiles>CNC(=O)OC1=CC=CC(=C1)N=CN(C)C</smiles> is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It derives from a methylcarbamic acid and a N'-(3-hydroxyphenyl)-N,N-dimethylformamidine.


The molecule <smiles>OC([C@@H](N)CSC(=O)CCCCCCC)=O</smiles> <smiles>OC([C@@H](N)CSC(=O)CCCCCCC)=O</smiles> is an L-cysteine derivative obtained by formal condensation of the carboxy group of octanoic acid with the side-chain thiol group of L-cysteine. Its functional parent is octanoic acid . It is also related to or classified as thioester  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-cysteine derivative .


The molecule <smiles>C[C@@H](O[C@@H]1[C@@H](N)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O</smiles> <smiles>C[C@@H](O[C@@H]1[C@@H](N)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O</smiles> is an amino disaccharide that consists of muramic acid having an N-acetyl-beta-D-glucosaminyl residue attached at position 4. Its functional parent is 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose . It is also related to or classified as amino disaccharide .


The molecule <smiles>CCN(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C=CC)C(=O)CN3CCOCC3</smiles> <smiles>CCN(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C=CC)C(=O)CN3CCOCC3</smiles> is LSM-40888. It is also related to or classified as benzenes , ring assembly , azetidines .


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


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[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](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino disaccharide that consists of N-acetyl-6-O-sulfo-beta-D-glucosamine having an N-acetyl-beta-D-glucosaminyl residue attached at position 4. It is also related to or classified as amino disaccharide , oligosaccharide sulfate .


The molecule <smiles>CCCCCC1=CC(=C(C(=C1C(=O)O)[O-])[C@@H]2C=C(CC[C@H]2C(=C)C)C)O</smiles> is a dihydroxybenzoate that is the conjugate base of cannabidiolic acid, obtained by deprotonation of the carboxy group. It derives from an olivetolate. It is a conjugate base of a cannabidiolic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC</smiles> is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of decan-1-ol. It has a role as a bacterial metabolite. It is a hexadecanoate ester and a wax ester. It derives from a decan-1-ol.


The molecule <smiles>CCP(=O)(O)OCC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is a C-nitro compound that is ethylphosphonic acid esterified with (4-nitrophenyl)methanol; a phosphonate transition state analogue with affinity for catalytic antibody 7B9. It is a C-nitro compound and a phosphonic ester.


The molecule <smiles>CC(C)(C)C(=O)O</smiles> is a branched, short-chain fatty acid composed of propanoic acid having two methyl substituents at the 2-position. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a short-chain fatty acid. It is a conjugate acid of a pivalate.


The molecule <smiles>C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)CC3=CC=NC=C3)CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)CC3=CC=NC=C3)CO)C4=CC=C(C=C4)Br</smiles> is (6R,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(1-oxo-2-pyridin-4-ylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of pyruvic acid, arising from deprotonation of the carboxy group. It has a role as a fundamental metabolite and a cofactor. It derives from a propionate. It is a conjugate base of a pyruvic acid.


The molecule <smiles>N(CCCCC[NH3+])C(=O)C</smiles> <smiles>N(CCCCC[NH3+])C(=O)C</smiles> is an ammonium ion resulting from the protonation of the primary amino group of N-acetylcadaverine. The major microspecies at pH 7.3. Its functional parent is cadaverine(2+) . It is a conjugate acid of N-acetylcadaverine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-16-hydroxyhexadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-16-hydroxyhexadec-2-enoic acid. It is a conjugate acid of an oscr#27(1-).


The molecule <smiles>[C@@H](CC)(N)C(=O)NCC(=O)O</smiles> <smiles>[C@@H](CC)(N)C(=O)NCC(=O)O</smiles> is A dipeptide resulting from the formal condensation of the carboxy group of L-alpha-aminobutyric acid [(2S)-2-aminobutanoic acid] with the amino group of glycine. Its functional parent is L-alpha-aminobutyric acid . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as carboxylic acid  . It is also related to or classified as dipeptide  . It is also related to or classified as glycine derivative , primary amino compound .


The molecule <smiles>C[C@@H](O[C@@H]1[C@@H](N)C(O)O[C@H](CO)[C@H]1O)C(O)=O</smiles> <smiles>C[C@@H](O[C@@H]1[C@@H](N)C(O)O[C@H](CO)[C@H]1O)C(O)=O</smiles> is the pyranose form of muramic acid. Its functional parent is 2-amino-2-deoxy-D-glucopyranose . It is also related to or classified as muramic acid  .


The molecule <smiles>[H+].[C@@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O</smiles> is an altrarate(1-). It has a role as a bacterial metabolite. It is a conjugate base of a L-altraric acid. It is a conjugate acid of a L-altrarate(2-). It is an enantiomer of a D-altrarate(1-).


The molecule <smiles>C[NH+]1CCO[C@H](C2=CC=CC=C2C1)C3=CC=CC=C3</smiles> is an organic cation resulting from the protonation of the tertiary amino group of (R)-nefopam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-nefopam. It is an enantiomer of a (S)-nefopam(1+).


The molecule <smiles>CCCCC/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\CCCC(=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 a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 11-oxo-ETE. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA, an oxo-fatty acyl-CoA and an enone. It derives from an 11-oxo-ETE. It is a conjugate acid of an 11-oxo-ETE-CoA(4-).


The molecule <smiles>C1=CC(=C(C=C1C(=O)O)C(=O)O)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)[O-])N)S(=O)(=O)[O-]</smiles> is the dianion of Alexa Fluor 488 meta-isomer. It has a role as a fluorochrome. It is a xanthene dye and an organosulfonate oxoanion.


The molecule <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c1ccccc1</smiles> <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c1ccccc1</smiles> is an atropine with a 2R-configuration. Its functional parent is (R)-tropic acid . It is also related to or classified as tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate  .


The molecule <smiles>C/C=C(/CC[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O[C@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C)C)C(=O)S)\\C(C)C</smiles> is a steroid saponin that is 4-methylstigmasta-7,24(28)-diene-21-thioic S-acid attached to an alpha-L-quinovopyranosyloxy group at position 3 (the 3beta,4alpha,5alpha,24Z stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a metabolite and a plant metabolite. It is a deoxyglucose derivative, a monosaccharide derivative, a monothiocarboxylic acid, a steroid acid and a steroid saponin.


The molecule <smiles>N[C@H](C(O)=O)CCC(=O)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2</smiles> <smiles>N[C@H](C(O)=O)CCC(=O)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2</smiles> is A glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of tryptophan. It is a conjugate acid of gamma-Glu-Trp(1-) . It is also related to or classified as glutamyl-L-amino acid .


The molecule <smiles>C1(=NC(=C(S1)CCOP(OP(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC=4C3=NC=NC4N)O)O)(=O)O)(=O)O)C)C(O)=O</smiles> <smiles>C1(=NC(=C(S1)CCOP(OP(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC=4C3=NC=NC4N)O)O)(=O)O)(=O)O)C)C(O)=O</smiles> is an 1,3-thiazolemonocarboxylic acid that is ADP in which one of the diphosphate hydrogens has been replaced by a 2-(2-carboxy-4-methyl-1,3-thiazol-5-yl)ethyl group. Its functional parent is ADP . It is a conjugate acid of ADP-5-ethyl-4-methylthiazole-2-carboxylate(3-) . It is also related to or classified as 1,3-thiazolemonocarboxylic acid .


The molecule <smiles>COC1=CC=C(C=C1)C(CC(=O)C2=CC=CC=C2)NC3=CC=C(C=C3)Br</smiles> is an aromatic ketone that is propiophenone substituted at position 3 by (4-bromophenyl)amino and 4-methoxyphenyl groups respectively. It is an organobromine compound, a secondary amino compound, an aromatic ether and an aromatic ketone.


The molecule <smiles>C1=CC=C(C=C1)CC(C(=O)[O-])N</smiles> is an aromatic amino-acid anion that is the conjugate base of phenylalanine, arising from deprotonation of the carboxy group. It is an alpha-amino-acid anion and an aromatic amino-acid anion. It is a conjugate base of a phenylalanine.


The molecule <smiles>CC/C=C\\C[C@H]1[C@H](C=CC1=O)CCCCCC(=O)[O-]</smiles> is an oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid. The major species at pH 7.3. It is a conjugate base of a 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid.


The molecule <smiles>[C@@H](CC)([NH3+])C(=O)NCC(=O)[O-]</smiles> <smiles>[C@@H](CC)([NH3+])C(=O)NCC(=O)[O-]</smiles> is A zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of N-[(2S)-2-aminobutanoyl]glycine. The major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>CCCCCCCCCCCCCC(C)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 a 3-methyl fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-methylpalmitoyl-CoA; major species at pH 7.3. It is a 3-methyl fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-methylpalmitoyl-CoA.


The molecule <smiles>COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O.[Cl-]</smiles> is an anthocyanidin chloride that has peonidin as the cationic component. It has a role as a metabolite, an antineoplastic agent, an apoptosis inducer and an antioxidant. It contains a peonidin.


The molecule <smiles>C[C@H](O)C#CC#CC#CC#CCCCCCCCC(O)=O</smiles> <smiles>C[C@H](O)C#CC#CC#CC#CCCCCCCCC(O)=O</smiles> is A straight-chain, C18 polyunsaturated fatty acid having four conjugated C#C bonds at positions 9, 11, 13 and 15 as well as an (S)-hydroxy group at position 17. It has the role of antiviral agent . It has the role of antineoplastic agent . It has the role of antimalarial .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , acetylenic fatty acid , straight-chain fatty acid , tetrayne .


The molecule <smiles>C(=O)([O-])[C@@H]1[N+](CCC1)(C)C</smiles> <smiles>C(=O)([O-])[C@@H]1[N+](CCC1)(C)C</smiles> is an amino acid betaine that is D-proline zwitterion in which both of the hydrogens attached to the nitrogen are replaced by methyl groups. Its functional parent is D-prolinium . It is also related to or classified as amino-acid betaine .


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)O)O</smiles> is a pentahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 7, 3', 4' and 5'. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase and lipase. It has a role as an EC 3.2.1.1 (alpha-amylase) inhibitor and a plant metabolite. It derives from a hydride of a (2S)-flavan.


The molecule <smiles>C1=CC=C(C(=C1)/C=C\\C(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-(beta-D-glucosyl)oxy-cis-cinnamic acid; major species ar pH 7.3. It is a conjugate base of a 2-(beta-D-glucosyloxy)-cis-cinnamic acid.


The molecule <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CCSC</smiles> <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CCSC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-methionine. Its functional parent is L-methionine . Its functional parent is L-asparagine . It is also related to or classified as dipeptide  .


The molecule <smiles>O[C@@H]1C[C@]2([C@]3([C@@]([C@@]4(C(CC3)C[C@H](O)CC4)C)(CC[C@@]2(C1=O)C)[H])[H])[H]</smiles> <smiles>O[C@@H]1C[C@]2([C@]3([C@@]([C@@]4(C(CC3)C[C@H](O)CC4)C)(CC[C@@]2(C1=O)C)[H])[H])[H]</smiles> is 16-alpha-hydroxyandrosterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C1=CC2=C(C=C1Cl)NC=C2C[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogen at position 6 on the indole ring has been replaced by a chlorine. It is a non-proteinogenic L-alpha-amino acid, a L-tryptophan derivative and an organochlorine compound. It is a tautomer of a 6-chloro-L-tryptophan zwitterion.


The molecule <smiles>[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> <smiles>[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is DY-700. It has the role of fluorochrome . It is also related to or classified as oxonium betaine .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O)[C@@H](O[C@H]1O)C)[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)C)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A disaccharide that is alpha-L-galactopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-L-fucopyranoside. Its functional parent is alpha-L-fucose . Its functional parent is alpha-L-galactose . It is also related to or classified as glycoside  . It is also related to or classified as glycosylgalactose .


The molecule <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CC(C)C</smiles> <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CC(C)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-leucine. Its functional parent is L-leucine . Its functional parent is L-asparagine . It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A 16-hydroxyprednisolone in which the hydroxy group at position 16 adopts alpha-configuration. It is a metabolite of budesonide found in human urine and plasma. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It is also related to or classified as 16-hydroxyprednisolone  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as linoleoyl. It has a role as a mouse metabolite. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(18:0/18:2). It derives from a linoleic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C</smiles> <smiles>[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C</smiles> is an organosulfonate oxoanion obtained by selective deprotonation of the sulfonic acid groups of DY-732. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)[C@H](CC)C</smiles> <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)[C@H](CC)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-isoleucine. Its functional parent is L-isoleucine . Its functional parent is L-asparagine . It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as carboxylic acid  . It is also related to or classified as dipeptide  . It is also related to or classified as primary amino compound .


The molecule <smiles>OC[C@]1(O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O)OP([O-])([O-])=O</smiles> <smiles>OC[C@]1(O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the tetraanion of beta-D-fructofuranose 2,6-bisphosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O</smiles> is a C18 straight-chain saturated fatty acid component of many animal and vegetable lipids. As well as in the diet, it is used in hardening soaps, softening plastics and in making cosmetics, candles and plastics. It has a role as a plant metabolite, a human metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid, a straight-chain saturated fatty acid and a saturated fatty acid. It is a conjugate acid of an octadecanoate. It derives from a hydride of an octadecane.


The molecule <smiles>[NH3+][C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is zwitterionic form of N(6)-[(indol-3-yl)acetyl]-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as N(6)-acyl-L-lysine zwitterion  .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)N=N2)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A  sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is octadecanoyl. A constituent of natural ganglioside GM2. It has the role of antigen . It is a conjugate acid of ganglioside GM2 (18:0) (1-) . It is also related to or classified as N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine , sialotriaosylceramide .


The molecule <smiles>COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@@H]2N1CC5=CC=CC=N5)CO</smiles> <smiles>COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@@H]2N1CC5=CC=CC=N5)CO</smiles> is (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-phenyl-1-(2-pyridinylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>OP([O-])(=O)CCCN(C(C)=O)O</smiles> <smiles>OP([O-])(=O)CCCN(C(C)=O)O</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(OP([O-])(=O)CCCNO)(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(OP([O-])(=O)CCCNO)(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-]</smiles> is an aromatic ketone that is cyclohexa-1,3-dione in which one of the hydrogens at position 2 is substituted by a 4-(methanesulfonyl)-2-nitrobenzoyl group. It has a role as a herbicide, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, a xenobiotic, an environmental contaminant and a carotenoid biosynthesis inhibitor. It is a sulfone, a C-nitro compound, an aromatic ketone and a beta-triketone. It derives from a benzophenone.


The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(OP([O-])(=O)CCCN(C(C)=O)O)(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(OP([O-])(=O)CCCN(C(C)=O)O)(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@@H](C)CO</smiles> is 4-chloro-N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC(O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12CC(O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A 16-hydroxy steroid that is prednisolone carrying a hydroxy group at the 16 position. Its functional parent is prednisolone . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as C21-steroid  . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 21-hydroxy steroid , 16-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(OP([O-])(=O)CCC[NH3+])(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(OP([O-])(=O)CCC[NH3+])(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is an icosapentaenoate that is the conjugate base of all-cis-5,8,11,14,17-icosapentaenoic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of an all-cis-5,8,11,14,17-icosapentaenoic acid.


The molecule <smiles>CC(CNO)C</smiles> <smiles>CC(CNO)C</smiles> is A member of the class of hydroxylamines resulting from the replacement of one of the hydrogens attached to the amino group of 2-methylpropanamine by a hydroxy group. It has the role of bacterial metabolite . Its functional parent is hydroxylamine . Its functional parent is 2-methylpropanamine . It is also related to or classified as hydroxylamines .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is 1-[(5R,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCC</smiles> is A fatty alcohol that is  nonacosane substituted by a hydroxy group at position 10. It has the role of plant metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as ultra-long-chain fatty alcohol .


The molecule <smiles>CC(C(=O)[C@H]1C[C@@H]1[C@@H]([C@H]2CC=CC(=O)O2)OC(=O)C)OC(=O)/C=C\\C3=CC=C(C=C3)O</smiles> is a pyranone that is a carboxylic ester of cis-4-coumaric acid. It is isolated from the whole plant of Hyptis brevipes and has been found to exhibit cytotoxicity against HT-29 and MCF-7 cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a member of cyclopropanes, a member of phenols and a member of 2-pyranones. It derives from a cis-4-coumaric acid.


The molecule <smiles>O1C2=C(C=3C1=CC(OC(=O)C)=C(OC(=O)C)C3)C(OC(=O)C)=C(OC(=O)C)C(=C2OC(=O)C)C4=CC=C(O)C=C4</smiles> <smiles>O1C2=C(C=3C1=CC(OC(=O)C)=C(OC(=O)C)C3)C(OC(=O)C)=C(OC(=O)C)C(=C2OC(=O)C)C4=CC=C(O)C=C4</smiles> is BL II. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>N[C@@H](CCCNC(=N)N)C(N1[C@@H](CCC1)C(O)=O)=O</smiles> <smiles>N[C@@H](CCCNC(=N)N)C(N1[C@@H](CCC1)C(O)=O)=O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-arginine with the amino group of L-proline. Its functional parent is L-arginine . Its functional parent is L-proline . It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][Sn]([H])([H])CC(O)CC</smiles> <smiles>[H][Sn]([H])([H])CC(O)CC</smiles> is A 1-stannylbutan-2-ol carrying no other substituents on the tin atom. It is also related to or classified as 1-stannylbutan-2-ols .


The molecule <smiles>CCC(C)C(=O)OC1(C2=C(C(=CC=C2)O)C(=O)C3=C(C(=C(C=C31)O)C(=O)OC)C)C4=C(C5=C(C=C4)C(=O)C6=CC(=C(C(=C6C5=O)C)C(=O)OC)O)O</smiles> is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a dihydroxyanthraquinone, a methyl ester and a ring assembly.


The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-12882. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1NC=2C=CC=CC2C1C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-]</smiles> <smiles>C=1NC=2C=CC=CC2C1C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-]</smiles> is N-oleoyl-L-tryptophan(1-). Its functional parent is oleate . It is also related to or classified as N-(fatty acyl)-L-tryptophan(1-)  .


The molecule <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> is A sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is tetracos-15-enoyl. A constituent of natural ganglioside GM2. It is also related to or classified as sialotriaosylceramide .


The molecule <smiles>C([C@@H](C(=O)O)N)[S]</smiles> is a cysteinyl radical derived from L-cysteine. It has a role as a fundamental metabolite. It is a cysteinyl radical and a L-amino acid radical. It derives from a L-cysteine. It is an enantiomer of a D-cysteinyl radical.