The molecule <smiles>C1COCCN1CCNC(=O)CC2=CC(=O)NC(=O)N2</smiles> <smiles>C1COCCN1CCNC(=O)CC2=CC(=O)NC(=O)N2</smiles> is 2-(2,4-dioxo-1H-pyrimidin-6-yl)-N-[2-(4-morpholinyl)ethyl]acetamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrimidone , morpholines , tertiary amino compound .


The molecule <smiles>O=S=O</smiles> is a sulfur oxide. It has a role as a food bleaching agent, a refrigerant and an Escherichia coli metabolite.


The molecule <smiles>COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1</smiles> <smiles>COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1</smiles> is A member of the class of  phenothiazines that is 10H-phenothiazine substituted by a (2R)-3-(dimethylamino)-2-methylpropyl group and a methoxy group at positions 10 and 2 respectively. It has the role of anticoronaviral agent . It has the role of non-narcotic analgesic . It has the role of phenothiazine antipsychotic drug . It has the role of serotonergic antagonist . It has the role of dopaminergic antagonist . It has the role of cholinergic antagonist . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It is also related to or classified as tertiary amine  . It is also related to or classified as phenothiazines .


The molecule <smiles>OC[C@@H]1OC(O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1OC(O)[C@@H](O)[C@H]1O</smiles> is an ribofuranose having L-configuration. It is also related to or classified as L-ribose  . It is also related to or classified as ribofuranose  .


The molecule <smiles>CC(C)(/C=N/OC(=O)NC)SC</smiles> is the oxime carbamate resulting from the addition of 2-methyl-2-(methylsulfanyl)propanaldoxime to methyl isocyanate. A member of the class of oxime carbamate insecticides, aldicarb is a mixture of E and Z isomers; it is not known which isomer is more active. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and a nematicide. It derives from a 2-methyl-2-(methylsulfanyl)propanal oxime and a methyl isocyanate.


The molecule <smiles>C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)CC1=O)C</smiles> is a 17beta-hydroxy steroid, an anabolic androgenic steroid and a 3-oxo-5alpha-steroid. It has a role as an anabolic agent and an antineoplastic agent.


The molecule <smiles>C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)\\C)O[C@@H]1C(C)C</smiles> is a milbemycin originally isolated from Streptomyces hygroscopicus with formula C33H48O7 that has insecticidal and anthelmintic proerties. It has a role as an insecticide, an anthelminthic drug and a nematicide.


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative that consists of a branched dodecasaccharide made up from four galactose, six glucose and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester.


The molecule <smiles>C1[C@]2([C@]3([H])COC([C@@]4([C@@]([C@]3(CC[C@@]2([C@](C1)([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)[H])C)[H])(CC[C@@H](C4)O)C)[H])=O)[H]</smiles> <smiles>C1[C@]2([C@]3([H])COC([C@@]4([C@@]([C@]3(CC[C@@]2([C@](C1)([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)[H])C)[H])(CC[C@@H](C4)O)C)[H])=O)[H]</smiles> is 7-oxoteasterone.  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as brassinosteroid , 22-hydroxy steroid , 23-hydroxy steroid .


The molecule <smiles>COCC(=O)N1[C@@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO</smiles> <smiles>COCC(=O)N1[C@@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO</smiles> is (2S,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C(OC)C=C1CC2OC(C1)CC3(O)OC(CC(O)CC(=O)OC(CC4OC(O)(C(OC(=O)C=CC=CCCC)C(=CC(=O)OC)C4)C(C=C2)(C)C)C(O)C)CC(OC(=O)C)C3(C)C</smiles> <smiles>O=C(OC)C=C1CC2OC(C1)CC3(O)OC(CC(O)CC(=O)OC(CC4OC(O)(C(OC(=O)C=CC=CCCC)C(=CC(=O)OC)C4)C(C=C2)(C)C)C(O)C)CC(OC(=O)C)C3(C)C</smiles> is bryostatin 1 is a macrocyclic lactone isolated from the bryozoan Bugula neritina with antineoplastic activity. Bryostatin 1 binds to and inhibits the cell-signaling enzyme protein kinase C, resulting in the inhibition of tumor cell proliferation, the promotion of tumor cell differentiation, and the induction of tumor cell apoptosis. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5.Cl.Cl</smiles> is the dihydrochloride salt of cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester. It is used as a prodrug for cefotiam. It has a role as an antibacterial drug and a prodrug. It contains a cefotiam hexetil ester. It derives from a cefotiam.


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2</smiles> is A  triterpenoid saponin that is asiatic acid attached to a a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 28. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has the role of plant metabolite . Its functional parent is asiatic acid . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>CC(C)N(C[C@@H]1[C@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C</smiles> <smiles>CC(C)N(C[C@@H]1[C@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C</smiles> is 2-(dimethylamino)-N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4R,7R,8R)-N-(3,5-dimethyl-4-isoxazolyl)-14-[[(3-fluoroanilino)-oxomethyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1([NH2+]\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O</smiles> <smiles>[H][C@@]1([NH2+]\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O</smiles> is the linear tetrapyrrole anion that is dinoflagellate luciferin protonated to pH 7.3. It is a conjugate acid of dinoflagellate luciferin(2-) . It is also related to or classified as linear tetrapyrrole anion .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of dTMP; major species at pH 7.3. It has a role as a human metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a dTMP(-).


The molecule <smiles>C(CC[NH+]=C(N)N)CNP(=O)([O-])[O-]</smiles> is conjugate base of N(4)-phosphoagmatine arising from deprotonation of the N-phospho group and protonation of the guanidino group; major species at pH 7.3. It is a conjugate base of a N(4)-phosphoagmatine.


The molecule <smiles>Cl[Pd]Cl</smiles> is a palladium coordination entity consisting of palladium(II) bound to two chlorine atoms. It has a role as a catalyst.


The molecule <smiles>C[C@H](C1=CC=CC=C1)O</smiles> is the (R)-enantiomer of 1-phenylethanol. It has a role as an animal metabolite. It is an enantiomer of a (S)-1-phenylethanol.


The molecule <smiles>NC(C[SeH])C([O-])=O</smiles> <smiles>NC(C[SeH])C([O-])=O</smiles> is selenocysteinate(1-). It is a conjugate acid of selenocysteinate(2-) . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>C1(=CC=CC=C1C(=O)OCC(CCCCC(C)C(=O)O)C)C(=O)O</smiles> <smiles>C1(=CC=CC=C1C(=O)OCC(CCCCC(C)C(=O)O)C)C(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 8-hydroxy-2,7-dimethyloctanoic acid. It is also related to or classified as phthalic acid monoester , dicarboxylic acid .


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2</smiles> is A triterpenoid saponin that is arjunolic acid attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 28. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has the role of antibacterial agent . It has the role of plant metabolite . Its functional parent is arjunolic acid . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-D-Manp with alpha configuration at the anomeric centre of the mannose residue at the reducing end. It is also related to or classified as alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-D-Manp  .


The molecule <smiles>N[C@H]1COC(O)[C@H](O)[C@H]1O</smiles> <smiles>N[C@H]1COC(O)[C@H](O)[C@H]1O</smiles> is 4-amino-4-deoxy-L-arabinopyranose. Its functional parent is L-arabinopyranose . It is also related to or classified as 4-amino-4-deoxy-L-arabinose  .


The molecule <smiles>CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)O.C(CCN)C[C@@H](C(=O)O)N</smiles> is an organoammonium salt obtained by combining clonixin with one molar equivalent of L-lysine. Used for treatment of renal colic, muscular pain and moderately severe migraine attacks. It has a role as a vasodilator agent, a platelet aggregation inhibitor, a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a lipoxygenase inhibitor. It contains a L-lysinium(1+) and a clonixin(1-).


The molecule <smiles>CCO/N=C(/C1=NSC(=N1)NP(=O)(O)O)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-]</smiles> is a cephalosporin having [4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl and {(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino side groups located at positions 3 and 7 respectively. The N-phospho prodrug of ceftaroline, a broad-spectrum antibiotic active against methicillin-resistant Staphylococcus aureus (MRSA). It is used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antibacterial drug, an antimicrobial agent and a prodrug. It is an iminium betaine, a cephalosporin, a member of 1,3-thiazoles, an oxime O-ether, a member of thiadiazoles and an organic phosphoramidate. It derives from a ceftaroline.


The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and arachidonoyl respectively. It derives from an arachidonic acid.


The molecule <smiles>C(COP(=O)(O)OC[C@@H](C(=O)O)N)N=C(N)N</smiles> is the L-enantiomer of lombricine. It is an enantiomer of a D-lombricine. It is a tautomer of a L-lombricine dizwitterion.


The molecule <smiles>C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)[O-])N)I)I)O</smiles> is the anion resulting from the removal of the proton from the carboxylic acid group of 3,3',5-triiodo-L-thyronine. It is an alpha-amino-acid anion, a monocarboxylic acid anion and an iodothyroninate. It is a conjugate base of a 3,3',5-triiodo-L-thyronine.


The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C([O-])=O</smiles> <smiles>C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C([O-])=O</smiles> is A monocarboxylic acid anion obtained by removal of a proton from the carboxy group of 1,6-anhydro-N-acetyl-beta-muramic acid. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


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


The molecule <smiles>C[C@@H](Cl)[C@@]1(O)C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OC\C2=C\CN(C)CC[C@@H](OC1=O)C2=O</smiles> <smiles>C[C@@H](Cl)[C@@]1(O)C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OC\C2=C\CN(C)CC[C@@H](OC1=O)C2=O</smiles> is Doronine. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> is 2-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. 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@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2</smiles> is A triterpenoid saponin that is  maslinic acid attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has the role of antibacterial agent . It has the role of plant metabolite . Its functional parent is maslinic acid . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@@H]1O</smiles> <smiles>CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@@H]1O</smiles> is A linear amino tetrasaccharide comprising beta-anthrose at the non-reducing end and two alpha-L-rhamnose units joined by sequential (1->3)- and (1->2)-linkages. It is also related to or classified as amino trisaccharide .


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


The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C=C\\C=C\\C(C(CCCC(=O)[O-])O)O)O</smiles> is an icosanoid anion that is the conjugate base of (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a lipoxin anion, an icosanoid anion, a long-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoic acid.


The molecule <smiles>C[SnH](C)C</smiles> is an organotin compound that consists of stannane in which three of the four hydrogens are substituted by methyl groups. It has a role as a neurotoxin. It derives from a hydride of a stannane.


The molecule <smiles>COC1=CC2=C(C=C1C3=COC4=CC(=C(C=C4C3=O)OC)O)OCO2</smiles> is an methoxyisoflavone having methoxy substituents at the 6- and 2'-positions, a hydroxy group at position 7 and a methylenedioxy moiety at the 4'- and 5'-positions. It is a methoxyisoflavone, a member of 7-hydroxyisoflavones and a member of benzodioxoles. It derives from an isoflavone. It is a conjugate acid of a dalpatein(1-).


The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C(=O)OC)O)O)C</smiles> is a benzoate ester that is methyl benzoate substituted by hydroxy groups at positions 3 and 4 and a prenyl group at position 5. Isolated from Piper glabratum and Piper acutifolium, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a benzoate ester, a member of catechols and a methyl ester.


The molecule <smiles>N1C=CC(C=C1)=O</smiles> <smiles>N1C=CC(C=C1)=O</smiles> is the simplest member of the class of pyridin-4-ones, that is 1,4-dihydropyridine in which the hydrogens at position 4 have been replaced by an oxo group. It is also related to or classified as 4-pyridones .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC(=O)C=C(C3C=C2)CC(O)=O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC(=O)C=C(C3C=C2)CC(O)=O)CO</smiles> is [7-(beta-D-Glucopyranosyloxy)-2-oxo-2H-chromen-4-yl]acetic acid.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C1CC1CN2[C@H]([C@H](C23CN(C3)C(=O)C4=CC=CC=C4F)C5=CC=CC=C5)CO</smiles> <smiles>C1CC1CN2[C@H]([C@H](C23CN(C3)C(=O)C4=CC=CC=C4F)C5=CC=CC=C5)CO</smiles> is [(2R,3R)-1-(cyclopropylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(2-fluorophenyl)methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(C(C(=O)[O-])O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of glyceric acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a fundamental metabolite. It is a member of glycerates and a hydroxy monocarboxylic acid anion. It derives from a propionate. It is a conjugate base of a glyceric acid.


The molecule <smiles>CC(=O)NCCCCC(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 6-acetamido-2-oxopentanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-acetamidopentanoic acid.


The molecule <smiles>CC1(C)Oc2cc(O)c3C(=O)C[C@H](Oc3c2C=C1)c1ccccc1</smiles> <smiles>CC1(C)Oc2cc(O)c3C(=O)C[C@H](Oc3c2C=C1)c1ccccc1</smiles> is Obovatin. It has the role of metabolite . It is also related to or classified as extended flavonoid .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](OS(O)(=O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](OS(O)(=O)=O)[C@@H](O)[C@@H]1O</smiles> is the monosaccharide sulfate formed by sulfating N-acetyl-D-glucosamine at O(6). It is a conjugate acid of N-acetyl-D-glucosamine 6-sulfate(1-) . It is also related to or classified as monosaccharide sulfate .


The molecule <smiles>CC(C)(C)N1C(=O)C(=C(N1)C2=C(C=C(C=C2)Cl)Cl)C(=O)C3=C(C=C(C=C3)S(=O)(=O)C)Cl</smiles> is a dichlorobenzene, a sulfone, an aromatic ketone and a benzoylpyrazole. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor.


The molecule <smiles>CC(=O)C1=CC(=C(C(=C1)OC)OC)OC</smiles> is a member of the class of acetophenones that is acetophenone substituted by methoxy groups at positions 3, 4 and 5 respectively. It is a member of acetophenones and a member of methoxybenzenes. It derives from an acetophenone.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\CCCC(=O)[O-]</smiles> is an unsaturated fatty acid anion that is the conjugate base of 8-KETE, obtained by deprotonation of the carboxy group. It is an oxo fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of an 8-oxo-ETE.


The molecule <smiles>CC(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of N-acetyl-D-glucosaminic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-gluconate. It is a conjugate base of a N-acetyl-D-glucosaminic acid.


The molecule <smiles>CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC=CC=C3)/C)C</smiles> is a dihydroxyflavone that is chrysin substituted by a geranyl group at position 8. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin.


The molecule <smiles>C1C2C3C(CCC2(C(C1)C([C@H](CCC(C)C)O)C)C)C4(C(CC3)CCCC4)C</smiles> <smiles>C1C2C3C(CCC2(C(C1)C([C@H](CCC(C)C)O)C)C)C4(C(CC3)CCCC4)C</smiles> is a (22S)-22-hydroxy C27-steroid. It is also related to or classified as C27-steroid , 22-hydroxy steroid .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)CC4=CC=NC=C4)CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)CC4=CC=NC=C4)CO</smiles> is (2R,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O</smiles> is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs. It has a role as a tyrosine kinase inhibitor, an antineoplastic agent, a laxative and a plant metabolite. It derives from an emodin anthrone. It is a conjugate acid of an emodin(1-).


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=N4</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=N4</smiles> is (6S,7R,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-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]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (4R,7R,8R)-14-[[cyclopropyl(oxo)methyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NC1=NC2=C(N=CN2[C@@H]2OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)=C[C@H]2O)C(=O)N1</smiles> <smiles>NC1=NC2=C(N=CN2[C@@H]2OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)=C[C@H]2O)C(=O)N1</smiles> is ddhGTP. Its functional parent is GTP . It is a conjugate acid of 3'-deoxy-3',4'-didehydro-GTP(4-) . It is also related to or classified as oxopurine , pyrimidone .


The molecule <smiles>CC(=O)OC1=C(C=C(C=C1OC)/C=C/C=O)OC</smiles> is an acetate ester obtained by the formal condensation of hydroxy group of sinapoyl aldehyde with acetic acid. It is a dimethoxybenzene, a member of cinnamaldehydes and a member of phenyl acetates. It derives from an (E)-sinapaldehyde.


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3[N+](=O)[O-])O)OP(=O)(O1)[O-]</smiles> is a 3',5'-cyclic purine nucleotide that is guanosine 3',5'-cyclic monophosphate(1-) in which the hydrogen at position 8 on the purine fragment has been replaced by a nitro group; major species at pH 7.3. It derives from a 3',5'-cyclic GMP(1-). It is a conjugate base of an 8-nitroguanosine 3',5'-cyclic monophosphate.


The molecule <smiles>C1=CC(=C2C(=C1O)C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a member of the class of xanthones that is xanthone which is substituted by hydroxy groups at positions 1, 3, 5, and 8. A natural product found particularly in Iris nigricans and Gentiana campestris. It has a role as a metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a mutagen, an antioxidant and a radical scavenger. It is a member of xanthones and a tetrol. It derives from a xanthone.


The molecule <smiles>CC1C(C/C=C/C=C/C=C/C(CC(=O)NC2=CC3=C(C(=C2O)CC/C=C(\\C1O)/C)SCC(=O)N3)OC)OC(=O)C4(CC4)NC(=O)C5=CCCCC5</smiles> is an organonitrogen heterocyclic compound that is a 21-membered macrocyclic lactam substituted by a ({1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropyl}carbonyl)oxy group at position 18. It is isolated from Streptomyces sp. TC-1190 and exhibits growth inhibitory effects on a series of human tumour cell lines. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an ether, a lactam, a macrocycle, an organonitrogen heterocyclic compound, an organosulfur heterocyclic compound, a member of phenols, a secondary alcohol and a cyclopropanecarboxylate ester.


The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O</smiles> is a tetrapeptide compound with a succinyl group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal. It has a role as a fluorochrome. It is a tetrapeptide and a member of 7-aminocoumarins.


The molecule <smiles>C1=2[C@]3([C@](CC[C@@]1([C@@]4([C@](C(C2)=O)(C[C@H]([C@H](C4)O)O)[H])C)[H])([C@@](CC3)([H])[C@@H](CCCC(C)(C)O)C)C)O</smiles> <smiles>C1=2[C@]3([C@](CC[C@@]1([C@@]4([C@](C(C2)=O)(C[C@H]([C@H](C4)O)O)[H])C)[H])([C@@](CC3)([H])[C@@H](CCCC(C)(C)O)C)C)O</smiles> is A 3beta-hydroxy steroid that is ecdysone in which the hydroxy group at position 22 is replaced by a hydrogen. Its functional parent is ecdysone . It is also related to or classified as 3beta-hydroxy steroid  .


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)N)O</smiles> is a tetrapeptide composed of L-cysteine, L-methionine, L-threonine and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine, a L-methionine, a L-threonine and a L-tyrosine.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A mannotetraose in which the four mannose units are joined by sequential beta-(1->2)-, alpha-(1->2)- and alpha-(1->2)-linkages. It is also related to or classified as mannotetraose .


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(CCCCCCCC(=O)O)OO</smiles> is a lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 9 of (10E,12Z,15Z)-octadeca-10,12,15-trienoic acid by a hydroperoxy group. It is a conjugate acid of a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate.


The molecule <smiles>CCC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@H]([C@@H]([C@@H]3[C@]5(CC(=O)C(=C([C@@H]5C[C@H]4OC1=O)C)O)C)O)O)C(=O)OC</smiles> is a quassinoid that is the 15-O-propionyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite. It is a delta-lactone, a cyclic ether, an enol, an enone, a methyl ester, an organic heteropentacyclic compound, a propanoate ester, a quassinoid and a triol. It derives from a bruceolide.


The molecule <smiles>CC(C)=CCc1cccc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c1O</smiles> <smiles>CC(C)=CCc1cccc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c1O</smiles> is A trihydroxyflavanone that is (2S)-5,7,2'-trihydroxyflavanone substituted by prenyl groups at positions 8 and 3'. Isolated from Dalea boliviana, it exhibits inhibitory activity against  tyrosinase. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of plant metabolite . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>CCC/C(=N\\OCC(C)OC1=CC=C(C=C1)Cl)/C2=C(CC(CC2=O)C3CCCSC3)O</smiles> is a cyclic ketone that is 3-hydroxycyclohex-2-en-1-one substituted by a N-[2-(4-chlorophenoxy)propoxy]butanimidoyl group at position 2 and by a thian-3-yl group at position 5. It is a herbicide used for the control of grass weeds in rice. It has a role as a herbicide and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an oxime O-ether, a member of monochlorobenzenes, an aromatic ether, an enol, an organosulfur heterocyclic compound and a cyclic ketone.


The molecule <smiles>CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C</smiles> is a monocarboxylic acid that is oxoacetic acid substituted by a (2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino group at position 2. It is an aromatic amide, an ether and a monocarboxylic acid.


The molecule <smiles>C1(=CC=CC=C1C(=O)OCC(CCCC(C)C(=O)O)C)C(=O)O</smiles> <smiles>C1(=CC=CC=C1C(=O)OCC(CCCC(C)C(=O)O)C)C(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 7-hydroxy-2,6-dimethylheptanoic acid. It is also related to or classified as phthalic acid monoester , dicarboxylic acid .


The molecule <smiles>O1[C@@H](N2C=3N(C=4N(C(=O)C3N=C2)C=C(N4)C)C)[C@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](N2C=3N(C=4N(C(=O)C3N=C2)C=C(N4)C)C)[C@H](O)[C@H](O)[C@H]1CO</smiles> is wyosin. It is also related to or classified as nucleobase-containing molecular entity , carbohydrate derivative .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 16alpha and 28-positions. It derives from a hydride of an oleanane.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4</smiles> is LSM-40458. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CO[C@@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3OC)[C@@H]2O)[C@@H](OC)[C@@H]1OC</smiles> <smiles>CO[C@@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3OC)[C@@H]2O)[C@@H](OC)[C@@H]1OC</smiles> is A linear trisaccharide derivative consisting of 2-O-methyl-alpha-L-rhamnose having a 2,3,4-tri-O-methyl-alpha-L-fucosyl-(1->3)-alpha-L-rhamnosyl moiety attached at the 3-position. It is also related to or classified as trisaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O</smiles> is 6-deoxy-D-glucos-6-yl corynomycolate in which the configurations at the 2- and 3-positions of the corynomycolate moiety are both R.


The molecule <smiles>C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N</smiles> is a pyrimidine 2',3'-dideoxyribonucleoside compound having cytosine as the nucleobase. It has a role as an antiviral drug, an antimetabolite and a HIV-1 reverse transcriptase inhibitor.


The molecule <smiles>CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1cc(ccc1O)C(C)(C)C=C</smiles> <smiles>CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1cc(ccc1O)C(C)(C)C=C</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 2', a prenyl group at position 8 and a dimethylallyl group at position 5'. Isolated from Dalea boliviana, it exhibits inhibitory activity against  tyrosinase. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of plant metabolite . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>C=C(CC1=CC=C(C=C1)O)C(=C)CC2=CC3=C(C=C2)OCO3</smiles> is an olefinic compound that is 2,3-dimethylbuta-1,3-diene substituted by a 4-hydroxyphenyl and a 1,3-benzodioxol-5-yl group. It has been isolated from Terminalia sericea. It has a role as an antibacterial agent and a plant metabolite. It is a member of benzodioxoles, a member of phenols and an olefinic compound.


The molecule <smiles>C1C=CN2[C@H]1CC2=O</smiles> is an organic heterobicyclic compound that consists of (5R)-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of carbapenems.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate.


The molecule <smiles>[O-]C(=O)C\C=C/C=C/CCCCCC</smiles> <smiles>[O-]C(=O)C\C=C/C=C/CCCCCC</smiles> is (3Z,5E)-dodecadienoate. It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as polyunsaturated fatty acid anion .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCCC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCCC4</smiles> is N-[(4R,7R,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CO[C@@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@@H](OC)[C@@H]1OC</smiles> <smiles>CO[C@@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@@H](OC)[C@@H]1OC</smiles> is A glycosylrhamnose derivative consisting of alpha-L-rhamnose having a 2,3,4-tri-O-methyl-alpha-L-fucosyl residue attached at the 3-position. It is also related to or classified as glycosylrhamnose derivative .


The molecule <smiles>CC(=O)O.CC(=O)O.C1CCC(CC1)N.N.Cl[Pt]Cl</smiles> is a platinum coordination entity that consists of a central platunum atom bound to chloro (x2), acetate (x2), amino, and cyclohexylamino groups. Used for treatment of advanced prostate cancer. It has a role as an antineoplastic agent.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)[O-]</smiles> is an icosanoid anion that is the conjugate base of 8,9-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an EET(1-). It is a conjugate base of an 8,9-EET.


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@H](OC(=O)CC3=C1C[C@@]1(O)[C@@H](OC(=O)C(\C)=C\C)C(C)(C)[C@H](CC(=O)OC)[C@]2(C)C1=O)c1ccoc1</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@@H](OC(=O)CC3=C1C[C@@]1(O)[C@@H](OC(=O)C(\C)=C\C)C(C)(C)[C@H](CC(=O)OC)[C@]2(C)C1=O)c1ccoc1</smiles> is delta(8,14)-2-hydroxy-6-deoxyswietenine. It has the role of metabolite . It is also related to or classified as limonoid .


The molecule <smiles>CC(=O)NC(CCP(=O)(C)O)C(=O)O</smiles> is a member of acetamides and a member of phosphinic acids. It derives from a glufosinate. It is a conjugate acid of a N-acetylphosphinothricin(2-).


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(N)O)O)O)N</smiles> is the phosphoramadite analogue of AMP. It has a role as a Mycoplasma genitalium metabolite. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of an adenosine 5'-phosphoramidate(1-).


The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> is [(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCOC1=CC(=C2C=C(NC(=C2C#N)N)C3=CC=C(C=C3)NC(=O)C)C=CC1=O</smiles> <smiles>CCOC1=CC(=C2C=C(NC(=C2C#N)N)C3=CC=C(C=C3)NC(=O)C)C=CC1=O</smiles> is N-[4-[6-amino-5-cyano-4-(3-ethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)-1H-pyridin-2-yl]phenyl]acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=CC(OC(C8CC7=CC6C5C[C@@H]4CC3)(C)C)(C)C)C)(CC[C@@H]2O[C@@H]1C(O)(C)C)C</smiles> <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=CC(OC(C8CC7=CC6C5C[C@@H]4CC3)(C)C)(C)C)C)(CC[C@@H]2O[C@@H]1C(O)(C)C)C</smiles> is Shearinine B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(\C)=C\C)[C@]2(O)[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O</smiles> <smiles>COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(\C)=C\C)[C@]2(O)[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O</smiles> is ruageanin B. It has the role of metabolite . It is also related to or classified as limonoid .


The molecule <smiles>CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=C(F)C=C(Cl)C(OC2=C(OCC(O)=O)N=CC=C2)=C1</smiles> <smiles>CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=C(F)C=C(Cl)C(OC2=C(OCC(O)=O)N=CC=C2)=C1</smiles> is an aromatic ether that is benzene substituted by [2-(carboxymethoxy)pyridin-3-yl]oxy, chloro, fluoro, and 3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl groups at position 1, 2, 4 and 5, respectively. It is the active metabolite of the proherbicide epyrifenacil. It has the role of herbicide . It has the role of drug metabolite . It has the role of hepatotoxic agent . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . It has the role of rat metabolite .       It is also related to or classified as monofluorobenzenes  . It is also related to or classified as organofluorine compound  . It is also related to or classified as monocarboxylic acid , pyridines , aromatic ether , pyrimidone , diether , monochlorobenzenes .


The molecule <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=NC=C3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F</smiles> <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=NC=C3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F</smiles> is 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]([C@@H](O)CO)[C@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]([C@@H](O)CO)[C@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an alpha-L-rhamnoside consisting of D-glucitol having an alpha-L-rhamnosyl residue attached at the 3-position. Its functional parent is D-glucitol . It is also related to or classified as alpha-L-rhamnoside  .


The molecule <smiles>C(CNC(=O)C(=O)O)[C@@H](C(=O)O)N</smiles> is a monocarboxylic acid amide obtained by the formal condensation of the amino group at position 4 of L-2,4-diaminobutyric acid with the carboxy group of oxalic acid. It has a role as a metabolite. It is an alpha,omega-dicarboxylic acid and a monocarboxylic acid amide. It derives from a L-2,4-diaminobutyric acid and an oxalic acid.


The molecule <smiles>C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C(=N4)C[C@@H]5[C@H]([C@@H]6CCC(=O)/C(=C/7\\[C@H]([C@@H](/C(=C/C(=N3)[C@H]2CCC(=O)[O-])/[N-]7)CC(=O)[O-])CCC(=O)[O-])/C6=N5)CC(=O)[O-])(C)CC(=O)N)CCC(=O)[O-].[Ni]</smiles> is the penta-anion resulting from the removal of a proton from each of the carboxylic acid groups of coenzyme F430. The major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a coenzyme F430.


The molecule <smiles>Cc1c2ccccc2c(CCC(O)=O)c2ccccc12</smiles> <smiles>Cc1c2ccccc2c(CCC(O)=O)c2ccccc12</smiles> is anthracene substituted at C-9 by a propionic acid group and at C-10 by a methyl group. It is also related to or classified as monocarboxylic acid , anthracenes .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([13C@H]([13C@H](O1)O)O)O)O)O</smiles> is a D-glucose that is alpha-D-glucose-in which the carbon atoms at positions 1 and 2 have been replaced by the (13)C isotope. It has a role as a human metabolite. It is a D-glucose and a (13)C-modified compound.


The molecule <smiles>CNC1=CC=CC=C1C(=O)[O-]</smiles> is an aromatic amino-acid anion resulting from the removal of a proton from the carboxylic acid group of N-methylanthranilic acid. It is an aminobenzoate and an aromatic amino-acid anion. It derives from an anthranilate. It is a conjugate base of a N-methylanthranilic acid.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> is 1-(2,5-difluorophenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C\C=[N+](\O)[O-]</smiles> <smiles>C\C=[N+](\O)[O-]</smiles> is an aci-nitro compound that is the predominant form of ethylnitronate at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of aci-nitroethane(1-) . It is also related to or classified as aci-nitro compound  .


The molecule <smiles>CC[C@H](C)C(=O)O[C@@H]1CC[C@@]([C@]2([C@H]1[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)C[C@@H](C3=CC(=O)OC3)OC(=O)[C@@H](C)CC)COC(=O)C)(CCl)O</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a carbobicyclic compound, a butenolide, an acetate ester, an organochlorine compound and a tertiary alcohol.


The molecule <smiles>CCC(C)C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)O[C@H]4c4ccoc4)[C@]33O[C@@H]3[C@]1(O)C2=O</smiles> <smiles>CCC(C)C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)O[C@H]4c4ccoc4)[C@]33O[C@@H]3[C@]1(O)C2=O</smiles> is A  limonoid based on a mexicanolide-type skeleton isolated from Trichilia connaroides. It has the role of plant metabolite . Its functional parent is 2-methylbutyric acid . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as delta-lactone  .  It is also related to or classified as methyl ester  . It is also related to or classified as furans , bridged compound , organic heteropentacyclic compound , limonoid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9S,10S)-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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosylgalactose consisting of alpha-D-galactose having an alpha-L-rhamnosyl attached at the 3-position. It has the role of epitope . It is also related to or classified as glycosylgalactose .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)O</smiles> is a steroid acid that is 23,24-bisnor-chol-4-en-22-oic acid bearing an additional oxo substituent at position 3. It is a steroid acid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a 3-oxo-23,24-bisnorchol-4-en-22-oate. It derives from a hydride of a pregnane.


The molecule <smiles>CC1=CC(=O)C2=C(O1)C3=C(C=C(C=C3C=C2O)OC)OC</smiles> is a naphtho-gamma-pyrone that is 4H-naphtho[1,2-b]pyran-4-one carrying a methyl substituent at position2, a hydroxy substituent at position 5 and two methoxy substotuents at positions 8 and 10. Originally isolated from Aspergillus niger. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor, an Aspergillus metabolite, a marine metabolite and an antiviral agent. It is a naphtho-gamma-pyrone, an aromatic ether and a member of phenols.


The molecule <smiles>C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C</smiles> is a quaternary ammonium ion that is a depolarising muscle relaxant whose structure comprises a decane-1,10-diamine core in which each amino group carries three methyl substituents. It has a role as a muscle relaxant and a nicotinic acetylcholine receptor agonist. It derives from a hydride of a decane.


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


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5R,6R,9S)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[17OH2]</smiles> is the stable isotope of oxygen with relative atomic mass 16.999131. The least abundant (0.038 atom percent) isotope of naturally occurring oxygen.


The molecule <smiles>COC(=O)C[C@H]1[C@]2(C)C[C@@]3(OC(C)=O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(=O)C(C)(C)O)C4=C1[C@H](OC(C)=O)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> <smiles>COC(=O)C[C@H]1[C@]2(C)C[C@@]3(OC(C)=O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(=O)C(C)(C)O)C4=C1[C@H](OC(C)=O)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> is A  limonoid that is the 1,30-diacetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has the role of plant metabolite . Its functional parent is 2-hydroxyisobutyric acid . Its functional parent is trichagmalin F . Its functional parent is tiglic acid . It is also related to or classified as delta-lactone  .  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 secondary alcohol  .    It is also related to or classified as acetate ester  . It is also related to or classified as furans , bridged compound , organic heteropentacyclic compound , limonoid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is a branched amino oligosaccharide that is a pentacosasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear undecasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O</smiles> is A triacyl lipopeptide consisting of the tripeptide L-cysteinyl-L-seryl-L-serine with the cysteinyl residue carrying N-palmitoyl and S-2,3-bis(palmitoyloxy)propyl groups. It is also related to or classified as triacyl lipopeptide .


The molecule <smiles>C1CN[C@@H]([C@H]1O)C(=O)O</smiles> is the (3S)-trans-diastereomer of 3-hydroxy-L-proline. It has a role as a metabolite. It is a tautomer of a trans-3-hydroxy-L-proline zwitterion.


The molecule <smiles>CC1=C(C(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C)Br</smiles> is a sulfonamide consisting of 5-bromo-4,6-dimethylpyrimidine with a 4-aminobenzenesulfonamido group at the 2-position. A long-acting derivative of sulfamezathine, it is used in the poultry, swine and cattle industries for the treatment of coccidiosis and various bacterial infections. It has a role as an antibacterial agent. It derives from a sulfamethazine.


The molecule <smiles>CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC</smiles> is a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as octanoyl. It derives from an octanoic acid.


The molecule <smiles>C(CC(=O)N[C@@H](CC#N)C(=O)O)[C@@H](C(=O)O)N</smiles> is a dipeptide composed of 3-cyano-L-alanine and L-glutamine joined by a peptide linkage formed from the side-chain of glutamine. It has a role as a plant metabolite and a mouse metabolite. It derives from a L-glutamine and a 3-cyano-L-alanine.


The molecule <smiles>CN1CCN(CC1)CCN</smiles> is a N-alkylpiperazine that is piperazine substituted by a methyl and a 2-aminoethyl group at the N atoms respectively. It has a role as a human metabolite.


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


The molecule <smiles>S(O[C@H]1[C@H](O)C(OS(O)(=O)=O)[C@@H](OC1C(O)=O)OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(OC)C=C4)(O)(=O)=O</smiles> <smiles>S(O[C@H]1[C@H](O)C(OS(O)(=O)=O)[C@@H](OC1C(O)=O)OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(OC)C=C4)(O)(=O)=O</smiles> is Isoscutellarein 4'-methyl ether 8-(2'',4''-disulfatoglucuronide). It is also related to or classified as glucosiduronic acid , flavonoids .


The molecule <smiles>[O-]C(CCCCCCCCCCCCCCCC(C)C)=O</smiles> <smiles>[O-]C(CCCCCCCCCCCCCCCC(C)C)=O</smiles> is A branched-chain saturated fatty acid anion that is the conjugate base of 17-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as branched-chain saturated fatty acid anion , methyl-branched fatty acid anion .


The molecule <smiles>C1CCC(CC1)C2=NN=C(S2)NC(=O)C3=CC=CO3</smiles> <smiles>C1CCC(CC1)C2=NN=C(S2)NC(=O)C3=CC=CO3</smiles> is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-furancarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C[N+](C)(C)CCP(=O)(O)O</smiles> is a quaternary ammonium ion where three methyl groups and one 2-phosphoethyl group are attached to the nitrogen. It has a role as a mouse metabolite. It derives from a phosphonic acid.


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)[C@H]1O[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)[C@H]1O[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A dicarboxylic acid diamide obtained by formal condensation of one molecule of alpha,alpha-trehalose dicarboxylic acid and two molecules of dioctadecylamine. It is also related to or classified as dicarboxylic acid diamide , glycosyl glycoside derivative .


The molecule <smiles>C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N</smiles> is a member of the class of pyrazines resulting from the formal monoacylation of guanidine with the carboxy group of 3,5-diamino-6-chloropyrazine-2-carboxylic acid. It has a role as a sodium channel blocker and a diuretic. It is a member of pyrazines, an organochlorine compound, an aromatic amine and a member of guanidines. It is a conjugate base of an amiloride(1+).


The molecule <smiles>C1=CC(=C(C(=C1)Br)O)Br</smiles> is a dibromophenol that is phenol in which both of the hydrogens that are ortho to the phenolic hydroxy group have been replaced by bromines. It has a role as a marine metabolite. It is a bromohydrocarbon and a dibromophenol. It derives from a 1,3-dibromobenzene.


The molecule <smiles>COC(=O)C[C@H]1[C@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(=O)C(C)(C)O)C4=C1[C@H](OC(C)=O)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> <smiles>COC(=O)C[C@H]1[C@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(=O)C(C)(C)O)C4=C1[C@H](OC(C)=O)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> is A  limonoid that is the 30-acetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has the role of plant metabolite . Its functional parent is 2-hydroxyisobutyric acid . Its functional parent is trichagmalin F . Its functional parent is tiglic acid . It is also related to or classified as delta-lactone  .  It is also related to or classified as methyl ester  . It is also related to or classified as furans , bridged compound , organic heteropentacyclic compound , limonoid .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC=O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC=O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)OCCCCCN)O)O)O)O)NC=O</smiles> is a methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a methyl group. It is a methyl glycoside and a tetrasaccharide derivative.


The molecule <smiles>CCCN1C2=C(C(=O)N(C1=O)C)NC=N2</smiles> is an oxopurine that is 1-methyl-7H-xanthine in which the hydrogen attached to the nitrogen at position 3 has been replaced by a propyl group. It has a role as a bronchodilator agent. It derives from a 1-methyl-7H-xanthine and an enprofylline.


The molecule <smiles>COc1cc(ccc1OC(C)=O)[C@@H](OC(C)=O)C=C</smiles> <smiles>COc1cc(ccc1OC(C)=O)[C@@H](OC(C)=O)C=C</smiles> is an acetate ester that is eugenol acetate substituted by an acetoxy group at position 1. It has the role of plant metabolite . Its functional parent is eugenol .   It is also related to or classified as acetate ester  . It is also related to or classified as monomethoxybenzene , phenylpropanoid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=COC=N4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=COC=N4</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxazolylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> <smiles>NCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is A phosphoethanolamine consisting of ethanolamine having a cytidine 5'-diphosphate moiety attached to the oxygen. It has the role of mouse metabolite . It is a conjugate acid of CDP-ethanolamine(1-) . It is also related to or classified as nucleotide-(amino alcohol)s , phosphoethanolamine .


The molecule <smiles>C1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)C4=CC=C(C=C4)F)O</smiles> <smiles>C1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)C4=CC=C(C=C4)F)O</smiles> is 2-[(3S,6aS,8S,10aS)-1-[(4-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)/C=C/C(=O)C4=CC=CC=C4</smiles> is a a monocarboxylic acid amide that is 2,2-diphenylacetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 4-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl group. It is an enone, a monocarboxylic acid amide and an aromatic ketone.


The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(=O)C(C)(C)O)C4=C1[C@H](O)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> <smiles>COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(=O)C(C)(C)O)C4=C1[C@H](O)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> is A limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has the role of plant metabolite . Its functional parent is 2-hydroxyisobutyric acid . Its functional parent is tiglic acid . It is also related to or classified as delta-lactone  .  It is also related to or classified as methyl ester  .    It is also related to or classified as enoate ester  . It is also related to or classified as furans , bridged compound , organic heteropentacyclic compound , limonoid .


The molecule <smiles>[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H](CO)[C@]3([H])O[C@@H](O[C@H](CO)[C@]4([H])O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H](CO)[C@]3([H])O[C@@H](O[C@H](CO)[C@]4([H])O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A galactotetraose composed of four beta-D-galactofuranose units joined by (1->5)-linkages. It is also related to or classified as galacotetraose .


The molecule <smiles>CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C</smiles> is a malonate ester that is diisopropyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. An insecticide and fungicide used to control a range of diseases including Pyricularia oryzae, Helminthosporium sigmoideum and Fusarium nivale. It has a role as an insecticide, an environmental contaminant, a phospholipid biosynthesis inhibitor and an antifungal agrochemical. It is a malonate ester, a member of dithiolanes and an isopropyl ester. It derives from a malonic acid. It derives from a hydride of a 1,3-dithiolane.


The molecule <smiles>C(/C=C/C=C/C(=O)O)C/C=C/C=C/C(=O)O</smiles> is a dodecatetraenedioic acid with double bonds at positions 2, 4, 8, and 10 (all E isomer). It has a role as a metabolite.


The molecule <smiles>[O-]C(=O)CCC=O</smiles> <smiles>[O-]C(=O)CCC=O</smiles> is the conjugate base of 4-oxobutanoic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 4-oxo monocarboxylic acid anion , aldehydic acid anion .


The molecule <smiles>C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)[O-])C(=O)O</smiles> is conjugate base of N-benzoyl-4-hydroxyanthranilic acid; major species at pH 7.3. It is a conjugate base of a N-benzoyl-4-hydroxyanthranilic acid.


The molecule <smiles>CC1=C(C=C2C(=C1OC)C(=O)C3=C(C2=O)C=C(C=C3)O)O</smiles> is a member of the class of hydroxyanthraquinones that is anthracene-9,10-dione substituted by hydroxy groups at positions 3 and 6, a methoxy group at position 1 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is an aromatic ether and a dihydroxyanthraquinone.


The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8S,9S,10R)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> is 2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COCC(COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COCC(COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is dianion of 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>COC(=O)C[C@H]1[C@]2(C)C[C@@]3(OC(C)=O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(C)=O)C4=C1[C@H](OC(C)=O)[C@@]3(OC(C)=O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> <smiles>COC(=O)C[C@H]1[C@]2(C)C[C@@]3(OC(C)=O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(C)=O)C4=C1[C@H](OC(C)=O)[C@@]3(OC(C)=O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> is A  limonoid that is the 15-acetyl derivative of trichagmalin E. It has been isolated from Trichilia connaroides. It has the role of plant metabolite . Its functional parent is trichagmalin E . Its functional parent is tiglic acid . It is also related to or classified as delta-lactone  .  It is also related to or classified as methyl ester  .    It is also related to or classified as acetate ester  . It is also related to or classified as furans , bridged compound , organic heteropentacyclic compound , limonoid .


The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is A triacyl-sn-glycerol in which the 1-acyl group is tetradecanoyl while the 2- and 3-acyl groups are hexadecanoyl. It has the role of human blood serum metabolite . Its functional parent is hexadecanoic acid . Its functional parent is tetradecanoic acid . It is also related to or classified as triacyl-sn-glycerol  . It is also related to or classified as triacylglycerol 46:0  .


The molecule <smiles>OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A linear trisaccharide composed of D-galactose having a alpha-L-arabinosyl-(1->3)-beta-D-galactosyl moiety attached at the 6-position. It is also related to or classified as trisaccharide .


The molecule <smiles>CC1=CC(=C(C2=CC(=C(C=C2)N)C)C3=CC(=C(C=C3)N)C)C=CC1=N.Cl</smiles> is a hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the minor constituents of Basic fuchsin, together with pararosanilin, rosanilin and magenta II. It has a role as a histological dye and a fluorochrome. It contains a new fuchsin(1+).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCC</smiles> is a triacylglycerol 38:0 in which the acyl groups at positions 1, 2 and 3 are specified as octanoyl, tetradecanoyl and hexadecanoyl respectively. It has a role as a Papio hamadryas metabolite. It is a triacylglycerol 38:0 and a triacyl-sn-glycerol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a hexacosanoic acid.


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C</smiles> is an 11-oxo steroid that is corticosterone in which the hydroxy substituent at the 11beta position has been oxidised to give the corresponding ketone. It has a role as a human metabolite and a mouse metabolite. It is a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, an 11-oxo steroid, a corticosteroid and a primary alpha-hydroxy ketone. It derives from a corticosterone.


The molecule <smiles>COP(=S)(OC1=CC(Cl)=C(Br)C=C1Cl)C1=CC=CC=C1</smiles> <smiles>COP(=S)(OC1=CC(Cl)=C(Br)C=C1Cl)C1=CC=CC=C1</smiles> is an organic phosphonate that is phenylphosphonothioic O,O-acid in which the hydroxy groups are substituted by methoxy and 4-bromo-2,5-dichlorophenoxy groups. It is also related to or classified as dichlorobenzene  . It is also related to or classified as bromobenzenes , organic phosphonate , phosphonic ester .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CN(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CN(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3</smiles> is 2-(dimethylamino)-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(OC(C)=O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](O)C4=C1[C@H](OC(C)=O)[C@@]3(OC(C)=O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> <smiles>COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(OC(C)=O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](O)C4=C1[C@H](OC(C)=O)[C@@]3(OC(C)=O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> is A limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has the role of plant metabolite . Its functional parent is tiglic acid . It is also related to or classified as delta-lactone  .  It is also related to or classified as methyl ester  .    It is also related to or classified as acetate ester  . It is also related to or classified as enoate ester  . It is also related to or classified as furans , bridged compound , organic heteropentacyclic compound , limonoid .


The molecule <smiles>NC1=NC(=O)N(C=C1)[C@@H]1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)=C[C@H]1O</smiles> <smiles>NC1=NC(=O)N(C=C1)[C@@H]1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)=C[C@H]1O</smiles> is an organic triphosphate resulting from the formal condensation of the 5'-hydroxy group of 3'-deoxy-3',4'-didehydro-cytidine with triphosphoric acid. It is a chain terminator for RNA-dependent RNA polymerases. It has the role of EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor . It has the role of antiviral agent . It has the role of antimetabolite . Its functional parent is 3'-deoxy-3',4'-didehydro-cytidine . It is a conjugate acid of 3'-deoxy-3',4'-didehydro-CTP(4-) . It is also related to or classified as pyrimidone , organic triphosphate .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactotriose composed of three beta-D-galactopyranose units joined by (1->3)-linkages. It is also related to or classified as galactotriose .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a multi-methyl-branched fatty acyl-CoA having 2-hydroxyphytanoyl as the S-acyl group. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a phytanoyl-CoA and a 2-hydroxyphytanic acid. It is a conjugate acid of a 2-hydroxyphytanoyl-CoA(4-).


The molecule <smiles>CC1=C(C(=O)C(=CC1=O)OC)C/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</smiles> is a polyprenylbenzoquinone that is 2-decaprenyl-1,4-benzoquinone carrying additional methyl and methoxy substituents at positions 3 and 6 respectively. It has a role as a human metabolite and a bacterial metabolite.


The molecule <smiles>CC1=CCC(=CC1)C(C)CCC=C(C)C</smiles> is a sesquiterpene that is alpha-curcumene in which the p-tolyl group has been reduced to a 4-methylcyclohexa-1,4-dien-1-yl group. It is a sesquiterpene and a cyclohexadiene.


The molecule <smiles>[O-]S(=O)(=S)[O-]</smiles> is a divalent inorganic anion obtained by removal of both protons from thiosulfuric acid. It has a role as a human metabolite. It is a sulfur oxoanion, a sulfur oxide and a divalent inorganic anion. It is a conjugate base of a thiosulfate(1-).


The molecule <smiles>C([C@H]([C@@H](C(=O)O)N)O)OP(=O)(O)O</smiles> is an O-phosphoamino acid and a L-threonine derivative. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 4-(phosphonatooxy)-L-threonine(2-).


The molecule <smiles>COP(=O)(OC)OC=C(Cl)Cl</smiles> is an alkenyl phosphate that is the 2,2-dichloroethenyl ester of dimethyl phosphate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an anthelminthic drug, an EC 3.1.1.8 (cholinesterase) inhibitor, an antibacterial agent and an antifungal agent. It is an alkenyl phosphate, a dialkyl phosphate, an organophosphate insecticide and an organochlorine acaricide.


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


The molecule <smiles>CCC(C)NC(=O)C1=CC(=C2C=CC=CC2=O)ON1</smiles> <smiles>CCC(C)NC(=O)C1=CC(=C2C=CC=CC2=O)ON1</smiles> is N-butan-2-yl-5-(6-oxo-1-cyclohexa-2,4-dienylidene)-2H-isoxazole-3-carboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCOC(=O)COC1=C(OC2=CC(N3C(=O)C=C(N(C)C3=O)C(F)(F)F)=C(F)C=C2Cl)C=CC=N1</smiles> <smiles>CCOC(=O)COC1=C(OC2=CC(N3C(=O)C=C(N(C)C3=O)C(F)(F)F)=C(F)C=C2Cl)C=CC=N1</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of S-3100-CA with ethanol. It is a proherbicide for S-3100-CA  and exhibits high efficacy against a wide range of broad-leaved weeds and grass weeds. It has the role of proherbicide . It has the role of agrochemical . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . Its functional parent is S-3100-CA . It is also related to or classified as ethyl ester  .      It is also related to or classified as monofluorobenzenes  . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyridines , aromatic ether , pyrimidone , diether , monochlorobenzenes .


The molecule <smiles>[C@@H]([C@H]([C@H]([C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O)O)O)(CO)O</smiles> <smiles>[C@@H]([C@H]([C@H]([C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O)O)O)(CO)O</smiles> is A glycoside composed of two beta-D-galactosyl residues and one galactitol unit all joined via (1->6)-linkages. Its functional parent is galactitol . It is also related to or classified as glycoside  .


The molecule <smiles>CC(C#C)OC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl</smiles> is a dicarboximide that is 4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione in which the nitrogen has been substituted by a 5-(but-3-yn-2-yloxy)-4-chloro-2-fluorophenyl group. It is a dicarboximide, a terminal acetylenic compound, an aromatic ether, a member of monofluorobenzenes, a member of monochlorobenzenes and a pyrroline.


The molecule <smiles>CC1=CC(=C(C=C1)C2=N[C@](C(=O)N2)(C)C(C)C)C(=O)O</smiles> is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid in which the chiral centre has R configuration. It is an enantiomer of a 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid.


The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(C)=O)C4=C1[C@H](OC(C)=O)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> <smiles>COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(C)=O)C4=C1[C@H](OC(C)=O)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> is A limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is tiglic acid . It is also related to or classified as delta-lactone  .  It is also related to or classified as methyl ester  .    It is also related to or classified as acetate ester  . It is also related to or classified as enoate ester  . It is also related to or classified as furans , bridged compound , organic heteropentacyclic compound , limonoid .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H](C(O8)O)O)O)O)O)O)O)O)O)O)O)O)O)CO)O)O)O)O</smiles> is an octasaccharide composed of eight arabinofuranose residues in a beta(1->2), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5) and alpha(1->5) linear sequence.


The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@@H](C2=CC=C(C=C2)O)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O)O</smiles> is a flavonolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a polyphenol, a secondary alcohol and a primary alcohol.


The molecule <smiles>N[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> <smiles>N[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> is A UDP-amino sugar having 4-amino-4-deoxy-beta-L-arabinopyranose as the amino sugar component. It has the role of Escherichia coli metabolite . Its functional parent is 4-amino-4-deoxy-beta-L-arabinopyranose . It is a conjugate acid of UDP-4-amino-4-deoxy-beta-L-arabinopyranose(1-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>O(C(=O)N[C@@H](CCCCNC(=O)C=C)C(O)=O)CC1=CC=CC=C1</smiles> <smiles>O(C(=O)N[C@@H](CCCCNC(=O)C=C)C(O)=O)CC1=CC=CC=C1</smiles> is N6-Acryloyl-N2-[(benzyloxy)carbonyl]lysine. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> is 2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)C[C@H]1[C@]2(C)C[C@@]3(OC(C)=O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](O)C4=C1[C@H](OC(=O)C(C)C)[C@@]3(OC(C)=O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> <smiles>COC(=O)C[C@H]1[C@]2(C)C[C@@]3(OC(C)=O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](O)C4=C1[C@H](OC(=O)C(C)C)[C@@]3(OC(C)=O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> is A  limonoid that is the 1,2-diacetyl derivative of trichagmalin C. It has been isolated from Trichilia connaroides. It has the role of plant metabolite . Its functional parent is isobutyric acid . Its functional parent is trichagmalin C . Its functional parent is tiglic acid . It is also related to or classified as delta-lactone  .  It is also related to or classified as methyl ester  .    It is also related to or classified as acetate ester  . It is also related to or classified as furans , bridged compound , organic heteropentacyclic compound , limonoid .


The molecule <smiles>CC1=CC2=NC(=NC(=O)N2N1)C(F)(F)F</smiles> <smiles>CC1=CC2=NC(=NC(=O)N2N1)C(F)(F)F</smiles> is 7-methyl-2-(trifluoromethyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycoside composed of three beta-D-galactosyl residues and one galactitol unit all joined via (1->6)-linkages. Its functional parent is galactitol . It is also related to or classified as glycoside  . It is also related to or classified as tetrasaccharide  .


The molecule <smiles>CC(=CCOP(=O)(O)OP(=O)(O)O)C</smiles> is a prenol phosphate that is a phosphoantigen comprising the O-pyrophosphate of prenol. It has a role as an epitope, a phosphoantigen, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a prenyl diphosphate(3-).


The molecule <smiles>C(CCCC(=O)[O-])CCCC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of of azelaic acid; major species at pH 7.3. It is a dicarboxylic acid dianion and an azelaate. It is a conjugate base of a nonanedioic acid.


The molecule <smiles>CC(=O)OCC(C(=O)C1=CC(=C(C=C1)OC)OC)OC2=CC=CC=C2OC</smiles> is an acetate ester obtained by the formal condensation of the hydroxy group of veratrone with acetic acid. It is an aromatic ketone, a dimethoxybenzene and an acetate ester. It derives from a veratrone.


The molecule <smiles>CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O</smiles> is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate substituted on N-6 by geminal methyl groups. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>[C@@H]1([C@@H]2C[C@H]([C@@H]1/C=C/[C@H](C/C=C\CC)O)OO2)C/C=C\CCCC([O-])=O</smiles> <smiles>[C@@H]1([C@@H]2C[C@H]([C@@H]1/C=C/[C@H](C/C=C\CC)O)OO2)C/C=C\CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin H3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>COC1=C(O)C=CC(=C1)C(C)=O</smiles> <smiles>COC1=C(O)C=CC(=C1)C(C)=O</smiles> is an aromatic ketone that is 1-phenylethanone substituted by a hydroxy group at position 4 and a methoxy group at position 3. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antirheumatic drug . It has the role of peripheral nervous system drug . It has the role of EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor . It has the role of plant metabolite . It is also related to or classified as acetophenones , methyl ketone , aromatic ketone .


The molecule <smiles>CC(C)OC(=O)C1=C(N(N=N1)C2=NON=C2N)CSC3=CC=CC=N3</smiles> <smiles>CC(C)OC(=O)C1=C(N(N=N1)C2=NON=C2N)CSC3=CC=CC=N3</smiles> is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-pyridinylthio)methyl]-4-triazolecarboxylic acid propan-2-yl ester.   It is also related to or classified as isopropyl ester  . It is also related to or classified as pyridines , aryl sulfide , oxadiazole , azole .


The molecule <smiles>CC(C)C1CCC(=C)CC1</smiles> is a monoterpene consisting of methylenecyclohexane having an isopropyl substituent at the 4-position. It derives from a hydride of a p-menthane.


The molecule <smiles>COC(=O)C[C@H]1[C@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(C)=O)C4=C1[C@H](OC(=O)C(C)C)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> <smiles>COC(=O)C[C@H]1[C@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(C)=O)C4=C1[C@H](OC(=O)C(C)C)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> is A limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has the role of plant metabolite . Its functional parent is isobutyric acid . Its functional parent is trichagmalin C . Its functional parent is tiglic acid . It is also related to or classified as delta-lactone  .  It is also related to or classified as methyl ester  .    It is also related to or classified as acetate ester  . It is also related to or classified as furans , bridged compound , organic heteropentacyclic compound , limonoid .


The molecule <smiles>CO[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5OC(O)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)O[C@@H]1C(O)=O</smiles> <smiles>CO[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5OC(O)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)O[C@@H]1C(O)=O</smiles> is A pentasaccharide derivative composed of a 4-O-methyl-beta-D-glucuronic acid (at the non-reducing end) and four beta-D-galactose units all joined via (1->6)-linkages. It is also related to or classified as pentasaccharide derivative .


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


The molecule <smiles>C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC([O-])=O)=O)O)=C/[C@H](C/C=C\CC)O</smiles> <smiles>C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC([O-])=O)=O)O)=C/[C@H](C/C=C\CC)O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin E3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO</smiles> is a 1,3-thiazolium cation that is 5-(2-hydroxyethyl)-4-methyl-1,3-thiazole alkylated at the N3 position by a (2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl group. It has a role as an antimetabolite and a vitamin B1 antagonist.


The molecule <smiles>C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H](CO)N=[N+]=[N-])O)O)C(=O)[O-]</smiles> is the carbohydrate acid derivative anion formed from (allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onic acid by proton loss from the carboxy group. It is a conjugate base of an (allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onic acid.


The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C3C=CC(=C4)O)OC)C</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 1 and a prenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a polyphenol, a member of pterocarpans and an aromatic ether. It derives from a (6aR,11aR)-pterocarpan.


The molecule <smiles>C1=CC=C(C(=C1)O)OS(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the conjugate base of pyrocatechol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a xenobiotic. It is a conjugate base of a pyrocatechol sulfate.


The molecule <smiles>OI([O-])([O-])([O-])([O-])=O</smiles> <smiles>OI([O-])([O-])([O-])([O-])=O</smiles> is orthoperiodate(4-). It is a conjugate acid of orthoperiodate(5-) . It is also related to or classified as orthoperiodate ion .


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)CC4CC4</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)CC4CC4</smiles> is [(8R,9S,10R)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C(C=C1)C(C[NH3+])O</smiles> is an ammonium ion that is the conjugate acid of phenylethanolamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a phenylethanolamine.


The molecule <smiles>O=C1O[C@@H]([C@H](O)[C@@H]2C[C@](C=3C(=O)O[C@H](C3)CCCCCC)(C(=O)OC)[C@@]4(C2)C(=O)O[C@H](C4)O)CC=C1</smiles> <smiles>O=C1O[C@@H]([C@H](O)[C@@H]2C[C@](C=3C(=O)O[C@H](C3)CCCCCC)(C(=O)OC)[C@@]4(C2)C(=O)O[C@H](C4)O)CC=C1</smiles> is 6A-Methylpenicillactone A. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>ClC(C(O)C/C=C\C/C=C\CC)/C=C\C(O)C/C=C\CCCC(O)=O</smiles> <smiles>ClC(C(O)C/C=C\C/C=C\CC)/C=C\C(O)C/C=C\CCCC(O)=O</smiles> is 8,12-dihydroxy-11-chloro-5Z,9Z,14Z,17Z-eicosatetraenoic acid. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2CO)C(=O)CC3=CN=CC=C3)CNC(=O)C</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2CO)C(=O)CC3=CN=CC=C3)CNC(=O)C</smiles> is LSM-40474. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O[C@H]1COC(O)[C@@H](O)[C@H]1O</smiles> <smiles>O[C@H]1COC(O)[C@@H](O)[C@H]1O</smiles> is the L-stereoisomer of ribopyranose. It is also related to or classified as L-ribose  . It is also related to or classified as ribopyranose  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5R,6S,9R)-14-[(4-chlorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactotriose composed of three beta-D-galactose units joined by (1->6)-linkages. It is also related to or classified as galactotriose .


The molecule <smiles>CN(C(=N)N[N+](=O)[O-])N=O</smiles> is an N-nitroguanidine compound having nitroso and methyl substituents at the N'-position It has a role as an alkylating agent. It derives from a nitroguanidine.


The molecule <smiles>CC(=CCC/C(=C/C=C/C(=O)C)/C)C</smiles> is a terpene ketone derived from ring cleavage of the apo carotenoid beta-ionone. It has a role as a fragrance. It derives from a beta-ionone.


The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](O)C4=C1[C@H](OC(=O)C(C)C)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> <smiles>COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](O)C4=C1[C@H](OC(=O)C(C)C)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> is A limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has the role of plant metabolite . Its functional parent is isobutyric acid . Its functional parent is tiglic acid . It is also related to or classified as delta-lactone  .  It is also related to or classified as methyl ester  .    It is also related to or classified as enoate ester  . It is also related to or classified as furans , bridged compound , organic heteropentacyclic compound , limonoid .


The molecule <smiles>CC1=CC2=C(C=C1C)N(C(=N2)N)CCCCC(=O)O</smiles> is a 2-aminobenzimidazole having methyl substituents at the 5- and 6-positions and a 5-carboxypentyl group at the 1-position. It has a role as an epitope. It is a dimethylbenzimidazole and a monocarboxylic acid.


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a 12-HEPE that consists of (5Z,8Z,10E,14Z,17Z)-icosapentaenoic acid in which the 12-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite, a mouse metabolite and a rat metabolite.


The molecule <smiles>[H]OI=O</smiles> <smiles>[H]OI=O</smiles> is iodous acid. It is a conjugate acid of iodite . It is also related to or classified as iodine oxoacid .


The molecule <smiles>C(C(=O)CC(=O)O)C(=O)/C=C\\C(=O)O</smiles> is a beta-diketone and an oxo dicarboxylic acid. It derives from an oct-2-enedioic acid. It is a conjugate acid of a 4-maleylacetoacetate. It is a tautomer of a (2Z,4E)-4-hydroxy-6-oxoocta-2,4-dienedioic acid.


The molecule <smiles>[NH3+]C(C[SeH])C(O)=O</smiles> <smiles>[NH3+]C(C[SeH])C(O)=O</smiles> is an alpha-amino-acid cation resulting from the protonation of the amino group of selenocysteine. It is a conjugate acid of selenocysteine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)C[C@]3(OC(C)=O)[C@](CC4=C(CC[C@@]5(C)[C@@H](OC(=O)C(O)=C45)c4ccoc4)[C@]13C)(OC(C)=O)[C@H]2OC(=O)C(C)=C</smiles> <smiles>COC(=O)C[C@H]1[C@@]2(C)C[C@]3(OC(C)=O)[C@](CC4=C(CC[C@@]5(C)[C@@H](OC(=O)C(O)=C45)c4ccoc4)[C@]13C)(OC(C)=O)[C@H]2OC(=O)C(C)=C</smiles> is A limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has the role of plant metabolite . Its functional parent is methacrylic acid . It is also related to or classified as delta-lactone  .  It is also related to or classified as methyl ester  .    It is also related to or classified as acetate ester  . It is also related to or classified as enoate ester  . It is also related to or classified as furans , bridged compound , organic heteropentacyclic compound , limonoid .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](C)O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](C)O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A linear amino tetrasaccharide composed of alpha-L-rhamnose, alpha-D-galactose, N-acetyl beta-D-glucosamine and alpha-L-rhamnose units joined by sequential (1->3)-, (1->3)- and (1->4)-linkages. It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(=C[C@@H](OS(O)(=O)=O)CC3)C1)C)(CC[C@@]4([C@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3(C(=C[C@@H](OS(O)(=O)=O)CC3)C1)C)(CC[C@@]4([C@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]</smiles> is A steroid sulfate that is 4-androstene-3beta,17beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of 4-androstene-3beta,17beta-diol disulfate anion . It is a conjugate acid of 4-androstene-3beta,17beta-diol disulfate(2-) . It is also related to or classified as steroid sulfate .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycerol that has palmitoyl and palmitoleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid and a hexadecanoic acid.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#30 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#30 and a (3R,16R)-3,16-dihydroxymargaric acid.


The molecule <smiles>C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the conjugate base of 6-deoxy-6-sulfo-D-fructofuranose, obtained by deprotonation of the sulfonate OH group; major species at pH 7.3. It is a conjugate base of a 6-deoxy-6-sulfo-D-fructofuranose.


The molecule <smiles>C(CCCN1C(=O)N(C(=O)N(C1=O)CCCCCCN=C=O)CCCCCCN=C=O)CCN=C=O</smiles> is a derivative of isocyanuric acid having a 6-isocyanatohexyl group at each of the 1-, 3- and 5-positions. It derives from an isocyanuric acid.