The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H](CCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H](CCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an artificial glycosphingolipid composed of the ceramide mimetic C12L (CHEBI:190285) bound to a sialyl Lewis(x) [alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc] oligosaccharide via a beta-linkage. It has the role of epitope . Its functional parent is N-(1-hydroxydodecan-2-yl)tetracosanamide . Its functional parent is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc . It is also related to or classified as artificial glycosphingolipid .


The molecule <smiles>CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1</smiles> <smiles>CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1</smiles> is 2,6-Diaminopurine carrying benzylamino, (2R)-1-hydroxybutan-2-yl and isopropyl substituents at C-6, C-2-N and N-9 respectively. It is an experimental drug candidate in the family of pharmacological cyclin-dependent kinase (CDK) inhibitors. It has the role of antiviral drug . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as 2,6-diaminopurines .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> is A linear amino trisaccharide consisting of a chain of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine residues linked sequentially (1->4) and (1->3). It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O</smiles> is A thiol that is the alpha-anomeric glycoside of L-cysteinyl-D-glucosamine with L-malic acid. It has the role of antioxidant . It has the role of cofactor . It has the role of bacterial metabolite . It is a conjugate acid of bacillithiol(1-) . It is also related to or classified as glycoside  . It is also related to or classified as thiol  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]([H])(C[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@]([H])(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)OC(=O)C(\CO)=C\CC[C@](C)(O[C@]3([H])O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4OC(=O)C(\CO)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)C=C)C=C)[C@H](O)[C@H]3O)C=C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]([H])(C[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@]([H])(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)OC(=O)C(\CO)=C\CC[C@](C)(O[C@]3([H])O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4OC(=O)C(\CO)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)C=C)C=C)[C@H](O)[C@H]3O)C=C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A triterpenoid saponin isolated from the stem bark of Albizia chinensis that exhibits cytotoxic activity against a small panel of human tumour cell lines. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is acacic acid . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])[C@@H](C)O</smiles> is the penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate A. It is a conjugate base of a colistimethate A.


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


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@@H]2[C@H](O)[C@@H](O[C@H](O)[C@H]2O)C</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@@H]2[C@H](O)[C@@H](O[C@H](O)[C@H]2O)C</smiles> is an amino disaccharide that is beta-L-fucose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. Its functional parent is N-acetyl-beta-D-glucosamine . Its functional parent is beta-L-fucose . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>O=C(OCCCCCCCC(C)C)C1=C(N)C=CC(=C1)O</smiles> <smiles>O=C(OCCCCCCCC(C)C)C1=C(N)C=CC(=C1)O</smiles> is BU-4601 A. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is a branched amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via an alpha-linkage and a 3-sulfated galactosyl residue attached at the 3-position via a beta-linkage. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A branched pentasaccharide consisting of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-mannose and N-acetyl-D-glucosamine residues linked (1->4), (1->3) and (1->4), to the galactose residue of which is (1->6)-linked an N-acetyl-beta-D-glucosaminyl residue. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CCCCCCn1cc[n+](C)c1</smiles> <smiles>CCCCCCn1cc[n+](C)c1</smiles> is A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is hexyl. It is also related to or classified as 1-alkyl-3-methylimidazolium  .


The molecule <smiles>CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2</smiles> <smiles>CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2</smiles> is A benzocycloheptapyridine that is 6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine substituted by a chloro group at position 8 and a 1-(ethoxycarbonyl)piperidin-4-ylidene group at position 11. It is a H1-receptor antagonist commonly employed in the treatment of allergic disorders. It has the role of geroprotector . It has the role of H1-receptor antagonist . It has the role of cholinergic antagonist . It has the role of anti-allergic agent . Its functional parent is desloratadine . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as ethyl ester  . It is also related to or classified as organochlorine compound  . It is also related to or classified as N-acylpiperidine , benzocycloheptapyridine .


The molecule <smiles>C[C@H]1[C@H](CC[C@@H](O1)O[C@@]23CO[C@@]4([C@@]2(C(=O)C5=C(C3=O)C=C6C=C(C7=C(C6=C5O)CN(C7=O)C)O)OC(=O)C4)OC)O</smiles> is an organic heterohexacyclic compound isolated from the culture broth of Streptomyces rishiriensis. It is an antibiotic with antibacterial activity. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is an organic heterohexacyclic compound, a gamma-lactone, a trideoxyhexose derivative and a member of phenols. It derives from a L-rhodinose.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CC/C=C\\CCCC(=O)O</smiles> is an octadecatrienoic acid having three double bonds located at positions 5, 9 and 12 (the all-cis-isomer). It has a role as a plant metabolite and an antineoplastic agent.


The molecule <smiles>O[C@H](Cc1ccccc1)C(O)=O</smiles> <smiles>O[C@H](Cc1ccccc1)C(O)=O</smiles> is A 3-phenyllactic acid that has (R)-configuration at the 2 position. It is a conjugate acid of (R)-3-phenyllactate . It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid  . It is also related to or classified as 3-phenyllactic acid  .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A disaccharide that is D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside.  It is also related to or classified as beta-D-galactoside  .  It is also related to or classified as glycoside  . It is also related to or classified as galactooligosaccharide , glycosylgalactose .


The molecule <smiles>[K+].[K+].[K+].[O-]P([O-])([O-])=O</smiles> <smiles>[K+].[K+].[K+].[O-]P([O-])([O-])=O</smiles> is an inorganic potassium salt that is the tripotassium salt of phosphoric acid. It is also related to or classified as inorganic phosphate salt , inorganic potassium salt .


The molecule <smiles>CCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid obtained by formal hydrogenation of the C=C bond of hexadecasphingosine. Its functional parent is hexadecasphing-4-enine .  It is also related to or classified as sphingoid  . It is also related to or classified as aminodiol .


The molecule <smiles>[I-].CCCCn1cc[n+](C)c1</smiles> <smiles>[I-].CCCCn1cc[n+](C)c1</smiles> is an organic iodide salt in which the cationic component is 1-butyl-3-methylimidazolium. It is also related to or classified as organic iodide salt .


The molecule <smiles>[H][C@@]12CC(C)(C)[C@@H](O)C[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)[C@@H](O)C[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by carboxy group at position 28 and hydroxy groups at positions 3, 16 and 21 (the 3beta,16alpha,21beta stereoisomer). It has the role of metabolite . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)OS(=O)(=O)O</smiles> is an aryl sulfate that is paracetamol in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a drug metabolite. It is an aryl sulfate and a member of acetamides. It derives from a paracetamol.


The molecule <smiles>CC1(CC(C(=O)O1)CBr)C</smiles> is a butan-4-olide having a bromomethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an organobromine compound.


The molecule <smiles>NC(=O)c1ccncc1</smiles> <smiles>NC(=O)c1ccncc1</smiles> is A pyridinecarboxamide that is the monocarboxylic acid amide derivative of  isonicotinic acid. Its functional parent is isonicotinic acid . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>O[C@@H](Cc1ccccc1)C([O-])=O</smiles> <smiles>O[C@@H](Cc1ccccc1)C([O-])=O</smiles> is A (2S)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (S)-3-phenyllactic acid. It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid anion  . It is also related to or classified as 3-phenyllactate  .


The molecule <smiles>Oc1ccccc1S(O)(=O)=O</smiles> <smiles>Oc1ccccc1S(O)(=O)=O</smiles> is an arenesulfonic acid that is phenol substituted by a sulfo group at C-2. It has the role of metabolite . Its functional parent is phenol . It is also related to or classified as arenesulfonic acid .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[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](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](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](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>C(=O)([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]</smiles> is the trisodium salt of phosphonoformic acid. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug. It is an organic sodium salt and a one-carbon compound. It contains a phosphonatoformate.


The molecule <smiles>CCCCC/C=C\\C=C\\C(C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 11-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion and a HETE anion. It is a conjugate base of an 11-HETE.


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]([H])(C[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@]([H])(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)OC(=O)C(\CO)=C\CC[C@](C)(O[C@]3([H])O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4OC(=O)C(\CO)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)C=C)C=C)[C@H](O)[C@H]3O)C=C)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]([H])(C[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@]([H])(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)OC(=O)C(\CO)=C\CC[C@](C)(O[C@]3([H])O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4OC(=O)C(\CO)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)C=C)C=C)[C@H](O)[C@H]3O)C=C)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A triterpenoid saponin isolated from the stem bark of Albizia chinensis that exhibits cytotoxic activity against a small panel of human tumour cell lines. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is acacic acid . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCOC</smiles> <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCOC</smiles> is [(8R,9S,10R)-9-[4-(3-methoxyprop-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>OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(oc5cc(O)cc(O)c5c4=O)-c4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[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]3[C@H](Oc4c(oc5cc(O)cc(O)c5c4=O)-c4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A kaempferol O-glucoside that is kaempferol attached to a beta-D-sophorotriosyl residue at position 3 via a glycosidic linkage. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as trihydroxyflavone , trisaccharide derivative , kaempferol O-glucoside .


The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>Oc1cccc(c1)S(O)(=O)=O</smiles> <smiles>Oc1cccc(c1)S(O)(=O)=O</smiles> is an arenesulfonic acid that is phenol substituted by a sulfo group at C-3. It has the role of metabolite . Its functional parent is phenol . It is also related to or classified as arenesulfonic acid .


The molecule <smiles>C(N1C=[N+](C)C=C1)CCC</smiles> <smiles>C(N1C=[N+](C)C=C1)CCC</smiles> is A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is butyl. It is also related to or classified as 1-alkyl-3-methylimidazolium  .


The molecule <smiles>[H][C@]1(OC[C@](O)(COC(=O)c2cc(OC)c(O)c(OC)c2)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1cc(OC)c(OC)c(OC)c1</smiles> <smiles>[H][C@]1(OC[C@](O)(COC(=O)c2cc(OC)c(O)c(OC)c2)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1cc(OC)c(OC)c(OC)c1</smiles> is A disaccharide derivative isolated from the stems of Albizia julibrissin that exhibits antioxidant activity. It has the role of metabolite . It has the role of radical scavenger . Its functional parent is 3,4,5-trimethoxyphenol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as benzoate ester , methoxybenzenes , disaccharide derivative .


The molecule <smiles>C[NH2+]CC(C1=CC=CC=C1)O</smiles> is an ammonium ion that is the conjugate acid of N-methylphenylethanolamine; major species at pH 7.3. It has a role as a human metabolite and a plant metabolite. It is a conjugate acid of a N-methylphenylethanolamine.


The molecule <smiles>C[NH2+]CCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate base of N(6)-methyl-L-lysine, arising from protonation of the two amino groups and deprotonation of the carboxylic acid; major species at pH 7.3. It is a conjugate acid of a N(6)-methyl-L-lysine.


The molecule <smiles>[H][C@]1(CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)C(=O)N1CCOCC1</smiles> <smiles>[H][C@]1(CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)C(=O)N1CCOCC1</smiles> is (3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine. It is also related to or classified as morpholines , anthracenes , bipiperidines , N-acylpiperidine .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)C3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)C3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is lactose in which the hydroxy group at the 3' position has been converted to the corresponding D-galactopyranosyl derivative. Its functional parent is lactose . Its functional parent is D-galactopyranose . It is also related to or classified as partially-defined glycan , trisaccharide .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCCCC[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid obtained by formal hydrogenation of the C=C bond of tetradecasphingosine.  It is also related to or classified as sphingoid  . It is also related to or classified as aminodiol .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[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](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](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](O)[C@@H](CO)O[C@H]2O[C@@H]2[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](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched heptasaccharide derivative consisting of two repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc (joined by a (1->3)-linkage) with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end. It is also related to or classified as glucosamine oligosaccharide , heptasaccharide derivative .


The molecule <smiles>CC(C)NCCN</smiles> is a primary aliphatic amine that is ethane-1,2-diamine substituted by an isopropyl group at the N atom. It has a role as a human metabolite. It is a primary aliphatic amine and a secondary aliphatic amine.


The molecule <smiles>COc1cc(cc(OC)c1O)[C@H]1Oc2cc(ccc2O[C@@H]1CO)\C=C\c1cc(O)cc(O)c1</smiles> <smiles>COc1cc(cc(OC)c1O)[C@H]1Oc2cc(ccc2O[C@@H]1CO)\C=C\c1cc(O)cc(O)c1</smiles> is A lignan that is (2R)-2,3-dihydro-1,4-benzodioxin-2-ylmethanol which is  substituted by a 2-(3,5-dihydroxyphenyl)ethenyl group at position 6 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 3. It is a stilbenolignan isolated from the seeds of Aiphanes aculeata and exhibits potent inhibitory efficacy against cyclooxygenase-1 and -2 (COX-1 and COX-2). It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It is also related to or classified as lignan  . It is also related to or classified as stilbenoid , aromatic ether , benzodioxine .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is an octatriacontatetraenoate that is the conjugate base of (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC=C(C=C5)OC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC=C(C=C5)OC</smiles> is 1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(Cc1ccccc1)C([O-])=O</smiles> <smiles>OC(Cc1ccccc1)C([O-])=O</smiles> is A 2-hydroxy carboxylate that results from the removal of a proton from the carboxylic acid group of 3-phenyllactic acid. Its functional parent is lactate . It is also related to or classified as 2-hydroxy carboxylate  .


The molecule <smiles>O[C@@H](CCCCCCCC(O)=O)\C=C\C=C\CCCCC</smiles> <smiles>O[C@@H](CCCCCCCC(O)=O)\C=C\C=C\CCCCC</smiles> is 9S-hydroxy-10E,12E-octadecadienoic acid. It is also related to or classified as hydroxy polyunsaturated fatty acid , octadecadienoic acid .


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


The molecule <smiles>Oc1ccc(cc1)\C=C\C(=O)CC(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>Oc1ccc(cc1)\C=C\C(=O)CC(=O)\C=C\c1ccc(O)cc1</smiles> is A beta-diketone that is methane in which two of the hydrogens are substituted by 4-hydroxycinnamoyl groups. It has the role of metabolite . It has the role of EC 3.2.1.1 (alpha-amylase) inhibitor . Its functional parent is 4-coumaric acid .  It is also related to or classified as enone  . It is also related to or classified as polyphenol , beta-diketone , diarylheptanoid .


The molecule <smiles>Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O</smiles> <smiles>Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O</smiles> is the organosulfonate oxoanion that is the trianion of Reactive Blue 5, formed by loss of a proton from each of the sulfo groups; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>[H][C@@]12CCC(=C)[C@]3([H])C[C@@]4(O)[C@](O)(CC[C@]44C(=O)C[C@@]5([H])C(=C)CC[C@@]6([H])C(=C)C(=O)O[C@]6([H])[C@@]45[H])[C@]3([H])[C@@]1([H])OC(=O)C2=C</smiles> <smiles>[H][C@@]12CCC(=C)[C@]3([H])C[C@@]4(O)[C@](O)(CC[C@]44C(=O)C[C@@]5([H])C(=C)CC[C@@]6([H])C(=C)C(=O)O[C@]6([H])[C@@]45[H])[C@]3([H])[C@@]1([H])OC(=O)C2=C</smiles> is A sesquiterpene lactone isolated from the whole plants of Ainsliaea macrocephala; exhibits inhibitory activity against production of nitric oxide (NO). It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as spiro compound , sesquiterpene lactone .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)[C@@H](C(=O)[O-])O</smiles> is conjugate base of (2S)-2-hydroxyphytanic acid. It is a (2S)-2-hydroxy monocarboxylic acid anion, an isoprenoid and a long-chain fatty acid anion. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate base of a (2S)-2-hydroxyphytanic acid.


The molecule <smiles>C[C@H]1C[C@](C[C@H]([C@]2([C@H]3[C@]1(CCC3)CCC2C)C)O)(C)C=C</smiles> is a tricyclic diterpenoid which is an intermediate in the biosynthetic pathway leading to the synthesis of the antibiotic, pleuromutilin. It is an organic hydroxy compound, a tricyclic diterpenoid and an alkene.


The molecule <smiles>OC(CCCCC)C=CC=CCCCCCCCC(OC)=O</smiles> <smiles>OC(CCCCC)C=CC=CCCCCCCCC(OC)=O</smiles> is 13(S)-HODE methyl ester.  It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as polyunsaturated fatty ester .


The molecule <smiles>C[C@H](CN)C(O)=O</smiles> <smiles>C[C@H](CN)C(O)=O</smiles> is the (R)-enantiomer of 3-aminoisobutyric acid. It is a conjugate acid of (R)-3-aminoisobutyrate . It is also related to or classified as 3-aminoisobutyric acid  .


The molecule <smiles>[39Ar]</smiles> is a trace radioisotope of argon with atomic mass of 38.964313 and a half-life of 269 years. It has a role as an isotopic tracer.


The molecule <smiles>CCCCCCCCCCCC(=O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCCCCC(=O)[C@@H](N)CO</smiles> is A sphingoid obtained by formal oxidation of the 3-hydroxy group of tetradecasphinganine. It is also related to or classified as sphingoid  .


The molecule <smiles>C12=C(C(=C3OC=CC3=C1OC)OC)OC(C)=CC2=O</smiles> <smiles>C12=C(C(=C3OC=CC3=C1OC)OC)OC(C)=CC2=O</smiles> is A furanochrome in which the basic tricyclic skeleton is substituted at positions 4 and 9 with methoxy groups and at position 7 with a methyl group. A major constituent of the plant Ammi visnaga it is a herbal folk medicine used for various illnesses, its main effect being as a vasodilator. It has the role of bronchodilator agent . It has the role of cardiovascular drug . It has the role of vasodilator agent . It has the role of anti-asthmatic agent . Its functional parent is 5H-furo[3,2-g]chromen-5-one . It is also related to or classified as furanochromone , organic heterotricyclic compound , oxacycle .


The molecule <smiles>[H][C@]1(CS[C@]([H])(N1C)[C@@]1([H])CSC(=N1)c1c(O)cccc1CCCCC)[C@@H](O)C(C)(C)C(O)=O</smiles> <smiles>[H][C@]1(CS[C@]([H])(N1C)[C@@]1([H])CSC(=N1)c1c(O)cccc1CCCCC)[C@@H](O)C(C)(C)C(O)=O</smiles> is A member of the class thiazolidines that is (3S)-3-hydroxy-2,2-dimethyl-3-[(4R)-3-methyl-1,3-thiazolidin-4-yl]propanoic acid which is substituted at position 2 by a (4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl group. A cytotoxic antibiotic, it is produced by the fermentation of Agrobacterium. It has the role of metabolite . It has the role of antimicrobial agent . It is also related to or classified as phenols  . It is also related to or classified as thiazolidines , 3-hydroxy monocarboxylic acid .


The molecule <smiles>C[C@@H]1CC(=O)[C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O</smiles> is a dTDP-sugar having 3-dehydro-4,6-dideoxy-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose.


The molecule <smiles>CN(C)CCC1=CC2=C(C3=C1C=CC4=CC=CC=C43)OCO2</smiles> is an organic heterotetracyclic compound that is 2-(2H-phenanthro[3,4-d][1,3]dioxole in which the hydrogen at position 5 has been replaced by a 2-(dimethylamino)ethyl group. It is a cyclic acetal, an organic heterotetracyclic compound and a tertiary amino compound.


The molecule <smiles>CCC(CC)Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(O)=O</smiles> <smiles>CCC(CC)Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(O)=O</smiles> is A member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 4 have been replaced by pentan-2-ylamino and 2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl groups, respectively. Its functional parent is benzoic acid . It is also related to or classified as primary alcohol  .   It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as benzoic acids , secondary amino compound .


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1C(OC)C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)C</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1C(OC)C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)C</smiles> is Rubrumline N. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F</smiles> is 1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccccc1</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccccc1</smiles> is an acyl-CoA(4-) that is the tetraanion of (R)-phenyllactoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O</smiles> is an androstanoid that is 5beta-androstane substituted by an alpha-hydroxy group at position 3 and an oxo group at position 17. It is a metabolite of testosterone in mammals. It has a role as a human metabolite and a mouse metabolite. It is a 3alpha-hydroxy steroid, a 17-oxo steroid and an androstanoid. It derives from a hydride of a 5beta-androstane.


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A branched hexasaccharide consisting of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-mannose and N-acetyl-D-glucosamine residues linked (1->4), (1->3) and (1->4), to the galactose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[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](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](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](O)[C@@H](CO)O[C@H]2O[C@@H]2[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](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp with configuration alpha at the anomeric centre of the galactose residue at the reducing end. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-D-Galp  .


The molecule <smiles>COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@]2([C@@H]1c1ccccc1)c1ccc(OC)cc1</smiles> <smiles>COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@]2([C@@H]1c1ccccc1)c1ccc(OC)cc1</smiles> is A heterotricyclic compound based on a 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan framework substituted by hydroxy groups at positions C-1 and C-8b, a methoxycarbonyl group at C-2, a phenyl group at C-3, a 4-methoxyphenyl group at C-3a and methoxy groups at C-6 and C-8. A platelet aggregation inhibitor found in Aglaia elliptifolia and Aglaia odorata. It has the role of metabolite . It has the role of platelet aggregation inhibitor . It is also related to or classified as methyl ester  . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OS(=O)(=O)O)C)O5)C)CO</smiles> is a withanolide that is 2,3-dihydrowithaferin A substituted by a sulfoxy group at position 3. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a steroid sulfate, a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an ergostanoid, a primary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.


The molecule <smiles>CC(=O)O[C@H]1CC2=CC=CC=C2N(C3=CC=CC=C13)C(=O)N</smiles> is the acetate ester, with S configuration, of licarbazepine. An anticonvulsant, it is approved for use in Europe and the United States as an adjunctive therapy for epilepsy. It has a role as an anticonvulsant and a drug allergen. It is an acetate ester, a dibenzoazepine, a carboxamide and a member of ureas. It derives from a licarbazepine.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](NC(=O)C)C1O)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](NC(=O)C)C1O)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is an amino trisaccharide consisting of two beta-D-galactopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->6) glycosidic bonds. Its functional parent is beta-(1->6)-galactobiose . Its functional parent is beta-D-Galp-(1->6)-D-GlcNAcp . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>CCCCCCCCCCCCCC(=O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCCCCCCC(=O)[C@@H](N)CO</smiles> is A sphingoid obtained by formal oxidation of the 3-hydroxy group of hexadecasphinganine. It is also related to or classified as sphingoid  .


The molecule <smiles>[Cl-].CCn1cc[n+](C)c1</smiles> <smiles>[Cl-].CCn1cc[n+](C)c1</smiles> is an organic chloride salt in which the cationic component is 1-ethyl-3-methylimidazolium. It is also related to or classified as organic chloride salt , ionic liquid .


The molecule <smiles>Nc1nc2c(nccc2[nH]1)-c1cc(Br)c(Br)[nH]1</smiles> <smiles>Nc1nc2c(nccc2[nH]1)-c1cc(Br)c(Br)[nH]1</smiles> is an imidazopyridine that is 1H-imidazo[4,5-c]pyridin-2-amine substituted by a 4,5-dibromo-1H-pyrrol-2-yl group at position 4. It is an alkaloid isolated from a marine sponge Agelas nakamurai and acts as an inhibitor of the matrix metalloproteinases, the key enzymes involved in tumour growth, migration, angiogenesis, invasion and metastasis. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of matrix metalloproteinase inhibitor . It is also related to or classified as alkaloid  .   It is also related to or classified as organobromine compound  . It is also related to or classified as pyrroles , aromatic amine , imidazopyridine .


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a cholanic acid conjugate anion that is the conjugate base of glycocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a N-acylglycinate and a cholanic acid conjugate anion. It is a conjugate base of a glycocholic acid.


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C)C</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4' and a geranyl group at position 2'. Isolated from Macaranga tanarius and propolis collected in Okinawa, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O</smiles> is a trihydroxyflavone that is vitexin having a beta-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety. It has a role as a plant metabolite. It is a C-glycosyl compound, a disaccharide derivative and a trihydroxyflavone. It derives from a vitexin. It is a conjugate acid of a vitexin 2''-O-beta-L-rhamnoside(1-).


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked sequentially (1->4), (1->2), (1->6), (1->4) and (1->4). It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>CCn1cc[n+](C)c1</smiles> <smiles>CCn1cc[n+](C)c1</smiles> is A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is ethyl. It is also related to or classified as 1-alkyl-3-methylimidazolium  .


The molecule <smiles>[H][C@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H](Oc2cc3c(C(=O)c4c(O)c(C)ccc4[C@@]3(C)OO[C@]3(C)c4ccc(C)c(O)c4C(=O)c4c(C)c(C(O)=O)c(O)cc34)c(C)c2C(O)=O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H](Oc2cc3c(C(=O)c4c(O)c(C)ccc4[C@@]3(C)OO[C@]3(C)c4ccc(C)c(O)c4C(=O)c4c(C)c(C(O)=O)c(O)cc34)c(C)c2C(O)=O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that is adxanthromycin A in which the galactosyl moiety has an additional alpha-D-galactosyl residue attached at position 4. It is isolated from the fermentation broth of Streptomyces. It has the role of metabolite . It has the role of antimicrobial agent . It is also related to or classified as glycoside  .  It is also related to or classified as phenols  . It is also related to or classified as organic peroxide , dicarboxylic acid , anthracenes , disaccharide derivative .


The molecule <smiles>CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxydodecanoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a (R)-3-hydroxylauric acid. It is a conjugate acid of a (R)-3-hydroxylauroyl-CoA(4-).


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


The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl glycoside that is alpha-D-galactopyranose in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative. It is also related to or classified as alpha-D-glucoside  .  It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as glycosyl glycoside .


The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)OC[C@H]3O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)OC[C@H]3O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A disaccharide consisting of beta-D-xylopyranose and D-glucopyranose joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-xylose . Its functional parent is D-glucopyranose . It is also related to or classified as glycoside  . It is also related to or classified as glycosylglucose .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC(O)=O</smiles> is an acyl-CoA that results from formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-hydroxyadipic acid. It is a conjugate acid of 3-hydroxyadipyl-CoA(5-) . It is also related to or classified as 3-hydroxyacyl-CoA  .


The molecule <smiles>[I-].Cn1cc[n+](C)c1</smiles> <smiles>[I-].Cn1cc[n+](C)c1</smiles> is an organic iodide salt in which the cationic component is 1,3-dimethylimidazolium. It is also related to or classified as organic iodide salt .


The molecule <smiles>Cc1ccc2c(C(=O)c3c(C)c(C(O)=O)c(O)cc3[C@]2(C)OO[C@]2(C)c3ccc(C)c(O)c3C(=O)c3c(C)c(C(O)=O)c(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc23)c1O</smiles> <smiles>Cc1ccc2c(C(=O)c3c(C)c(C(O)=O)c(O)cc3[C@]2(C)OO[C@]2(C)c3ccc(C)c(O)c3C(=O)c3c(C)c(C(O)=O)c(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc23)c1O</smiles> is an organic peroxide, which is the 3-alpha-D-galactopyranosyl substituted derivative of the dimer obtained by oxidation at the 10-hydroxy position of (10S)-3,8,10-trihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid. It is isolated from the fermentation broth of Streptomyces. It has the role of metabolite . It has the role of antimicrobial agent .  It is also related to or classified as phenols  .  It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as organic peroxide , dicarboxylic acid , anthracenes , monosaccharide derivative .


The molecule <smiles>COC1=C(C(=C(C=C1)CCCC2=CC(=C(C=C2)O)OC)OC)O</smiles> is a dimethoxybenzene that is 2,6-dimethoxyphenol substituted by a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 3. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has a role as an antineoplastic agent and a plant metabolite. It is a dimethoxybenzene and a polyphenol.


The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=O)O2)[O-]</smiles> is an organic anion that is the conjugate base of 4-hydroxycoumarin, obtained by deprotonation of the 4-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-hydroxycoumarin.


The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCCC5</smiles> <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCCC5</smiles> is (6S,7S,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O[C@H]1CO[C@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@H]1CO[C@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is (R)-vicianin. It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(O)(O)=O</smiles> <smiles>CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(O)(O)=O</smiles> is A phosphosphigolipid that is 15-methylhexadecasphing-4-enine bearing a single phospho substituent at position 1. Its functional parent is 15-methylhexadecasphing-4-enine . It is a conjugate acid of 15-methylhexadecasphing-4-enine 1-phosphate(1-) . It is also related to or classified as sphingoid 1-phosphate  .


The molecule <smiles>COc1ccc(cc1O)-c1coc2cc([O-])cc(O)c2c1=O</smiles> <smiles>COc1ccc(cc1O)-c1coc2cc([O-])cc(O)c2c1=O</smiles> is A phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of pratensein. It is also related to or classified as phenolate anion .


The molecule <smiles>[H][C@]1(O[C@H](CO)[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]1O[C@@]1([H])CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C</smiles> <smiles>[H][C@]1(O[C@H](CO)[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]1O[C@@]1([H])CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C</smiles> is A pentacyclic triterpenoid that is oleanolic acid substituted by a 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl moiety at position O-3.  A natural product found in Luffa acutangula and Viola hondoensis. It has the role of metabolite . Its functional parent is oleanolic acid . It is also related to or classified as glycoside  . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid , disaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O</smiles> is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as palmityl (hexadecyl). It is a conjugate acid of a 1-palmitylglycerone 3-phosphate(2-).


The molecule <smiles>C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O.Cl.Cl</smiles> is the dihydrochloride salt of sapropterin. It is used for the diagnosis and treatment of variant forms of phenylketonuria (hyperphenylalaninaemia) associated with tetrahydrobiopterin deficiency. Natural cofactor for phenylalanine hydroxylase, tyrosine hydroxylase, tryptophan hydroxylase, and nitric oxide synthetase. It has a role as a diagnostic agent and a coenzyme. It contains a sapropterin.


The molecule <smiles>C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> <smiles>C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> is the S-[(R)-lactoyl] derivative of glutathione. It is an intermediate in the pyruvate metabolism. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is (R)-lactic acid . It is a conjugate acid of (R)-S-lactoylglutathionate(1-) . It is also related to or classified as glutathione derivative .


The molecule <smiles>C[C@H]1[C@@]23C(=O)O[C@]4([C@@H]([C@]5(O2)C(=C)[C@]6(CC[C@]5([C@@]3(C4=C)C(=O)O1)C)C=CC(=O)OC6(C)C)O)C</smiles> is a meroterpenoid produced by Aspergillus nidulans. It has an oxygen-bridged pentacyclic structure which incorporates three lactone functionalities and a spiro union.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino decasaccharide comprised of a linear hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl side-chain. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino decasaccharide .


The molecule <smiles>Cn1cc[n+](C)c1</smiles> <smiles>Cn1cc[n+](C)c1</smiles> is A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is methyl. It is also related to or classified as 1-alkyl-3-methylimidazolium  .


The molecule <smiles>Oc1ccccc1Cc1c(O)c(C(=O)CCc2ccccc2)c2oc3ccccc3c(=O)c2c1O</smiles> <smiles>Oc1ccccc1Cc1c(O)c(C(=O)CCc2ccccc2)c2oc3ccccc3c(=O)c2c1O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3, a 2-hydroxybenzyl group at position 2 and a 3-phenylpropanoyl group at position 4. It is isolated from the roots of Uvaria acuminata and exhibits potent cytotoxicity against human promyelocytic leukemia HL-60 cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as phenols  . It is also related to or classified as xanthones , dihydrochalcones .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a C24 straight-chain saturated fatty acid. It has a role as a volatile oil component, a plant metabolite, a human metabolite and a Daphnia tenebrosa metabolite. It is a very long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tetracosanoate.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as linolenoyl (9Z,12Z,15Z-octadecatrienoyl). It derives from an alpha-linolenic acid. It is a conjugate acid of a 1-linolenoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is the six-membered ring form of D-fucose. It is also related to or classified as D-fucose  . It is also related to or classified as fucopyranose  .


The molecule <smiles>C1C2(CN1CC3=NC=CS3)[C@H]([C@H](N2C(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1C2(CN1CC3=NC=CS3)[C@H]([C@H](N2C(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is [(2S,3S)-2-(hydroxymethyl)-3-phenyl-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-1-yl]-phenylmethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCN(CC)C(C)C(=O)c1ccccc1</smiles> <smiles>CCN(CC)C(C)C(=O)c1ccccc1</smiles> is an  aromatic ketone that is propiophenone in which one of the hydrogens alpha- to the carbonyl is substituted by a diethylamino group. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as the hydrochloride as an anoretic in the short term management of obesity. It has the role of appetite depressant . Its functional parent is propiophenone . It is also related to or classified as tertiary amine  . It is also related to or classified as aromatic ketone .


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


The molecule <smiles>CC(=C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3</smiles> is a furanocoumarin that is 8,9-dihydro-2H-furo[2,3-h][1]benzopyran-2-one carrying a prop-1-en-2-yl substituent at position 8. It has a role as a plant metabolite. It is a furanocoumarin and an olefinic compound.


The molecule <smiles>[H]C(=O)CCCCCCCCCCCC(C)C</smiles> <smiles>[H]C(=O)CCCCCCCCCCCC(C)C</smiles> is A fatty aldehyde consisting of tetradecanal substituted at position 13 by a methyl group. It is also related to or classified as long-chain fatty aldehyde  .


The molecule <smiles>CCCCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@@]2(CC[C@@]3(O2)C=CC(=O)C[C@@H]3O)O1</smiles> <smiles>CCCCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@@]2(CC[C@@]3(O2)C=CC(=O)C[C@@H]3O)O1</smiles> is an oxaspiro compound that is 1,7-dioxadispiro[5.1.5.2]pentadec-9-en-11-one substituted by hydroxy groups at positions 4 and 13 and a tridecyl group at position 2 (the (2R,4R,6S,8R,13S stereoisomer). It is isolated from the leaves of Amomum aculeatum and exhibits toxicity against some cancer cell lines like human lung carcinoma, hormone-dependent lung carcinoma and human breast carcinoma. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as enone  . It is also related to or classified as organic heterotricyclic compound , spiroketal , oxaspiro compound .


The molecule <smiles>C1=C(NC(=O)N=C1)N</smiles> is an aminopyrimidine that is pyrimidin-2-one having the amino group located at position 4. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a pyrimidine nucleobase, a pyrimidone and an aminopyrimidine.


The molecule <smiles>CCC/C=C/C=C/C=C\\C(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@H]4[C@H]([C@]3([C@@H]([C@H]2OC(=O)C)C)O)C=C(C4=O)C)CO</smiles> is a phorbol ester that consists of 4-deoxyphorbol bearing O-acetyl and O-[13-(2Z,4E,6E)-deca-2,4,6-trienoyl] substituents at position 12 and 13 respectively.


The molecule <smiles>C=1(C=C(C(=C(C1C)C)C(=O)O)O)O</smiles> <smiles>C=1(C=C(C(=C(C1C)C)C(=O)O)O)O</smiles> is A dihydroxybenzoic acid that is o-orsellinic acid in which the hydrogen at position 5 is substituted by a methyl group. It has the role of fungal metabolite . Its functional parent is o-orsellinic acid . It is a conjugate acid of 5-methylorsellinate . It is also related to or classified as dihydroxybenzoic acid , resorcinols .


The molecule <smiles>[C@]123[C@@]4([C@](C([C@@H](O)CC4)(C)C)(CC[C@]1([C@]5([C@]([C@@]([C@@H](CCC(C(C)C)=C)C)(CC5)[H])(C)CC2)C)[H])[H])C3</smiles> <smiles>[C@]123[C@@]4([C@](C([C@@H](O)CC4)(C)C)(CC[C@]1([C@]5([C@]([C@@]([C@@H](CCC(C(C)C)=C)C)(CC5)[H])(C)CC2)C)[H])[H])C3</smiles> is A pentacyclic triterpenoid that is (9beta)-24-methylene-9,19-cyclolanostane which carries a hydroxy group at position 3beta. It is isolated from several plant species including Euphorbia, Epidendrum, Psychotria and Sideritis. It has the role of plant metabolite .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(O)=O</smiles> <smiles>N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(O)=O</smiles> is A dipeptide that is the N-(L-phenylalanyl) derivative of L-serine. It has the role of metabolite . Its functional parent is L-serine . Its functional parent is L-phenylalanine . It is also related to or classified as dipeptide  .


The molecule <smiles>FC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F</smiles> <smiles>FC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F</smiles> is an imide anion in which the substituents on the negatively charged nitrogen are triflyl groups. It is also related to or classified as imide anion .


The molecule <smiles>[H][C@@]12CC[C@@]3(OC(C)=O)[C@@]4([H])C[C@]5([H])[C@@]6(C)CC[C@H](OC)C5(C4N(CC)C6)[C@]([H])(C1)[C@]3([H])C(=O)O2</smiles> <smiles>[H][C@@]12CC[C@@]3(OC(C)=O)[C@@]4([H])C[C@]5([H])[C@@]6(C)CC[C@H](OC)C5(C4N(CC)C6)[C@]([H])(C1)[C@]3([H])C(=O)O2</smiles> is A diterpene alkaloid isolated from the roots of Delphinium denudatum that exhibits antifungal activity. It has the role of antifungal agent . It is also related to or classified as delta-lactone  .  It is also related to or classified as ether  . It is also related to or classified as tertiary amine  .  It is also related to or classified as acetate ester  . It is also related to or classified as diterpene alkaloid , bridged compound .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)([O-])[O-])O)N=C(NC2=O)N</smiles> is an organophosphate oxoanion arising from deprotonation of the six diphosphate OH groups of guanosine 3',5'-bis(diphosphate); major species at pH 7.3. It is a conjugate base of a guanosine 3',5'-bis(diphosphate) and a guanosine 3',5'-bis(diphosphate)(5-).


The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CC(=O)OC)C1=CC=C(C=C1)Cl)NC(=O)OC(C)C</smiles> is a methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)-L-valine with the amino group of methyl (3S)-3-amino-3-(4-chlorophenyl)propanoate.


The molecule <smiles>[H]C(=O)C(C)O</smiles> <smiles>[H]C(=O)C(C)O</smiles> is A member of the class of  propanals obtained by the reduction of the carboxylic group of lactic acid (2-hydroxypropanoic acid). It has the role of mouse metabolite .  It is also related to or classified as hydroxyaldehyde  . It is also related to or classified as propanals .


The molecule <smiles>CC(C)CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> <smiles>CC(C)CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> is an anionic phospholipid that is the conjugate base of 15-methylhexadecasphinganine 1-phosphate, having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is also related to or classified as sphingoid 1-phosphate(1-)  .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O</smiles> is an oxonium betaine that is the conjugate base of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside, arising from deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is cyanidin cation . It is a conjugate acid of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside(2-) . It is also related to or classified as oxonium betaine .


The molecule <smiles>C1=CC=C(C=C1)S(=O)[O-]</smiles> is an organosulfinate that is the conjugate base of benzenesulfinic acid obtained by deprotonation of the sulfinic acid group. It is a conjugate base of a benzenesulfinic acid.


The molecule <smiles>C1CC(N=C(C1)C(=O)O)C(=O)O</smiles> is an amino dicarboxylic acid consisting of 2,3,4,5-tetrahydrodipyridine having two carboxy groups at the 2- and 6-positions. It has a role as an Escherichia coli metabolite. It is an amino dicarboxylic acid and a tetrahydropyridine. It derives from a dipicolinic acid. It is a conjugate acid of a 2,3,4,5-tetrahydrodipicolinate(2-).


The molecule <smiles>[H][C@]12OC(=O)C=C1[C@@H](O)C[C@@]1([H])[C@]3(C)CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])C[C@@H](OC(C)=O)[C@]21C</smiles> <smiles>[H][C@]12OC(=O)C=C1[C@@H](O)C[C@@]1([H])[C@]3(C)CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])C[C@@H](OC(C)=O)[C@]21C</smiles> is A scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus that exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heteropentacyclic compound , scalarane sesterterpenoid .


The molecule <smiles>CC\\1=C(C2=C(/C1=C\\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)OCCCCO[N+](=O)[O-]</smiles> is a carboxylic ester that is the 4-(nitrooxy)butyl ester of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, an antineoplastic agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an apoptosis inducer and a prodrug. It is an organofluorine compound, a sulfoxide, a carboxylic ester and a nitrate ester. It derives from a sulindac. It derives from a hydride of an indene.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=C(O)C=C(OC)C=C4)=C2)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=C(O)C=C(OC)C=C4)=C2)CO</smiles> is Tridaxidone. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C=CC(=C3)C[C@H](O)C(OC)(C)C)NC2C(C=C)(C)C)C</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C=CC(=C3)C[C@H](O)C(OC)(C)C)NC2C(C=C)(C)C)C</smiles> is Rubrumline F. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> <smiles>N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A dipeptide that is the N-(L-seryl) derivative of L-phenylalanine. It has the role of metabolite . Its functional parent is L-serine . Its functional parent is L-phenylalanine . It is also related to or classified as dipeptide  .


The molecule <smiles>CC/C=C\CCOC(C)=O</smiles> <smiles>CC/C=C\CCOC(C)=O</smiles> is an acetate ester that results from the formal condensation of acetic acid with (Z)-hex-3-en-1-ol. It has the role of metabolite . Its functional parent is acetic acid . Its functional parent is (Z)-hex-3-en-1-ol . It is also related to or classified as acetate ester  . It is also related to or classified as olefinic compound .


The molecule <smiles>[H][C@@]12CC(C)=C([C@H](C)CCCOC(C)=O)[C@@H](O)[C@]1([H])C(=C)C(=O)O2</smiles> <smiles>[H][C@@]12CC(C)=C([C@H](C)CCCOC(C)=O)[C@@H](O)[C@]1([H])C(=C)C(=O)O2</smiles> is A sesquiterpene lactone that is (3aS,4R,7aR)-3a,4,7,7a-tetrahydro-1-benzofuran-2(3H)-one with a methylidene at position C-3, a hydroxy at C-4, a methyl at C-6, and a (2S)-5-(acetyloxy)pentan-2-yl group at position C-5. A natural product found in Inula britannica var chinensis and Inula japonica. It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor .   It is also related to or classified as acetate ester  . It is also related to or classified as organic heterobicyclic compound , sesquiterpene lactone .


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)O)O)O</smiles> is a polyketide obtained by hydrolysis of the pyranone ring of monacolin L. It has a role as an Aspergillus metabolite. It is a dihydroxy monocarboxylic acid, a polyketide and a member of hexahydronaphthalenes. It derives from a monacolin L. It is a conjugate acid of a monacolin L carboxylate.


The molecule <smiles>CCC1=CC=C(C=C1)OS(=O)(=O)O</smiles> is an aryl sulfate that is 4-ethylphenol in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It is an aryl sulfate and a member of benzenes. It derives from a 4-ethylphenol. It is a tautomer of a 4-ethylphenyl sulfate(1-).


The molecule <smiles>CCOP(=O)(OCC)Oc1ccccc1</smiles> <smiles>CCOP(=O)(OCC)Oc1ccccc1</smiles> is diethyl phenyl phosphate. It is also related to or classified as aryl dialkyl phosphate  .


The molecule <smiles>CC(C)NCC(O)COc1ccccc1CC=C</smiles> <smiles>CC(C)NCC(O)COc1ccccc1CC=C</smiles> is A secondary alcohol that is propan-2-ol substituted by a 2-allylphenoxy group at position 1 and an isopropylamino group at position 3. It is a beta-adrenergic antagonist used as a antihypertensive, anti-arrhythmia and a sympatholytic agent. It has the role of beta-adrenergic antagonist . It has the role of antihypertensive agent . It has the role of anti-arrhythmia drug . It has the role of sympatholytic agent . It is also related to or classified as secondary alcohol  . It is also related to or classified as secondary amino compound .


The molecule <smiles>CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(O)=O</smiles> <smiles>CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(O)=O</smiles> is S-acetylphosphopantotheine. It is a conjugate acid of S-acetylphosphopantotheine(2-) . It is also related to or classified as phosphopantetheine .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccco1</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccco1</smiles> is an acyl-CoA having 2-furoyl as the S-acyl group. Its functional parent is coenzyme A . Its functional parent is 2-furoic acid . It is a conjugate acid of 2-furoyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(Cl)cc1</smiles> <smiles>COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(Cl)cc1</smiles> is indole-3-acetic acid substituted on nitrogen with a 4-chlorobenzoyl group and at C-5 by a methoxy group. It is also related to or classified as indole-3-acetic acids , N-acylindole , monochlorobenzenes .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[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](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A mannopentaose consisting of D-mannose in which the hydroxy groups at positions 2 and 6 have each been glycosylated by an alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl group. It is also related to or classified as mannopentaose .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C</smiles> is a member of the class of D3 vitamins that is calciol in which the hydrogen at the 1alpha position is replaced by a hydroxy group. It is an active metabolite of cholecalciferol, which performs important functions in regulation of the calcium balance and the bone metabolism. It has a role as a bone density conservation agent. It is a member of D3 vitamins, a seco-cholestane, a hydroxycalciol and a diol. It derives from a calciol.


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


The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(=O)c1ccccc1</smiles> <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(=O)c1ccccc1</smiles> is A dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy group at position 1 and benzoyloxy groups at positions 2, 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomers). Isolated from the roots of Celastrus orbiculatus and Microtropis fokienensis and exhibits cytotoxic and antitubercular properties. It has the role of antitubercular agent . It has the role of antineoplastic agent . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite .     It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , bridged compound , benzoate ester , cyclic ether , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> is [(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A beta-D-Glcp-(1->4)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is also related to or classified as beta-D-Glcp-(1->4)-D-Galp  .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CCC3=C1[C@H](C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(C)=O)C(C)=O)c1ccc(cc1)N(C)C</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CCC3=C1[C@H](C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(C)=O)C(C)=O)c1ccc(cc1)N(C)C</smiles> is A 20-oxo steroid obtained by acetylation of the 17-hydroxy group of (11beta,17alpha)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-ol (ulipristal). A selective progesterone receptor modulator, which is employed as an emergency  contraceptive. It has the role of contraceptive drug . It has the role of progestin . It has the role of progesterone receptor modulator . Its functional parent is estradiol .  It is also related to or classified as acetate ester  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 20-oxo steroid , steroid ester , tertiary amino compound .


The molecule <smiles>Oc1cc(O)c2c(c1)occ(-c1ccc3OCOc3c1)c2=O</smiles> <smiles>Oc1cc(O)c2c(c1)occ(-c1ccc3OCOc3c1)c2=O</smiles> is A member of the class of 7-hydroxyisoflavones that is pseudobaptigenin  substituted by hydroxy group at position 5. Its functional parent is pseudobaptigenin . It is a conjugate acid of 5-hydroxypseudobaptigenin(1-) .  It is also related to or classified as 7-hydroxyisoflavones  . It is also related to or classified as benzodioxoles .


The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(=O)c1ccccc1</smiles> <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(=O)c1ccccc1</smiles> is A dihydroagarofuran  sesquiterpenoid that is the 15-acetoxy derivative of orbiculin G. It is isolated from Microtropis japonica and exhibits antitubercular activity. It has the role of metabolite . It has the role of antitubercular agent . Its functional parent is orbiculin G . It is also related to or classified as organic heterotricyclic compound , bridged compound , benzoate ester , cyclic ether , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>C/C(=C\\C=C\\C1=[N+](C2=C(C1(C)C)C=C(C=C2)S(=O)(=O)[O-])CCS(=O)(=O)[O-])/C=C/C=C/3\\C(C4=C(N3CCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)C.[Na+].[Na+].[Na+]</smiles> is an organic sodium salt which is the trisodium salt of tetrasulfocyanine acid. It is an in vivo near-IR fluorescent probe for tumour imaging. It has a role as a fluorescent probe. It contains a tetrasulfocyanine(3-).


The molecule <smiles>C1CCC(CC1)C2=CC3=C(C=C2)N4CCN[C@H]5C4=C3CCC5</smiles> is an 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole that is the (R)-enantiomer of tetrindole. It is a conjugate base of a (R)-tetrindole(1+). It is an enantiomer of a (S)-tetrindole.


The molecule <smiles>CC[C@H]1CN2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1CCO</smiles> <smiles>CC[C@H]1CN2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1CCO</smiles> is A pyridoisoquinoline that is 1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoline which is substituted at positions 2, 3, and 8 by 2-hydroxyethyl, ethyl, and hydroxy groups, respectively, and by methoxy groups at positions 9 and 10 (the 2R,3R,11bS stereoisomer). It is a benzo[a]quinolizidine alkaloid isolated from the Indian medicinal plant Alangium lamarckii. It has the role of plant metabolite . It is also related to or classified as primary alcohol  .   It is also related to or classified as phenols  . It is also related to or classified as isoquinoline alkaloid , isoquinolines , aromatic ether , tertiary amino compound , pyridoisoquinoline .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 1-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=O)c1cnc2C(=C3CCN(C)CC3)c3ccccc3CCn12</smiles> <smiles>[H]C(=O)c1cnc2C(=C3CCN(C)CC3)c3ccccc3CCn12</smiles> is an imidazobenzazepine that is 6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine substituted at position 3 by a formyl group and at position 11 by a 1-methylpiperidin-4-ylidene group. An antihistamine used for treatment of allergic conjunctivitis. It has the role of H1-receptor antagonist . It has the role of anti-allergic agent . It is also related to or classified as aldehyde  . It is also related to or classified as piperidines , tertiary amino compound , imidazobenzazepine .


The molecule <smiles>Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c2)S(O)(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O</smiles> <smiles>Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c2)S(O)(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O</smiles> is anthraquinone carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively. It has the role of dye . It is a conjugate acid of Reactive Blue 5(3-) . It is also related to or classified as anthraquinone .


The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](C[C@@](C)(O)[C@]1([H])C=C[C@@](C)(O)[C@]21[H])OC(C)=O</smiles> <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](C[C@@](C)(O)[C@]1([H])C=C[C@@](C)(O)[C@]21[H])OC(C)=O</smiles> is A sesquiterpene lactone and an organic heterotricyclic compound that is 2,3,3a,4,5,6,6a,9,9a,9b-decahydroazuleno[4,5-b]furan substituted by an acetoxy group at position 4, hydroxy groups at positions 6 and 9, methyl groups at positions 6 and 9, a methylidene group at position 3 and an oxo group at position 2. It is a guaianolide isolated from Chrysanthemum boreale and has been shown to exhibit cytotoxic activity against human cancer cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as gamma-lactone  .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA. It is a conjugate base of a (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA.


The molecule <smiles>[2H]C(Cl)(Cl)Cl</smiles> is a deuterated compound that is is an isotopologue of chloroform in which the hydrogen atom is replaced with a deuterium. Commonly used as a solvent in proton MNR spectroscopy. It has a role as a non-polar solvent. It is a deuterated compound and a member of chloromethanes.


The molecule <smiles>C1=CC(=CC(=C1O[C@H]2CC[NH2+]C2)C3=CC(=C(C=C3)F)F)C(=O)NC4=CC=C(C(=C4)C5=CC=C(C=C5)F)O[C@H]6CC[NH2+]C6.[Cl-].[Cl-]</smiles> <smiles>C1=CC(=CC(=C1O[C@H]2CC[NH2+]C2)C3=CC(=C(C=C3)F)F)C(=O)NC4=CC=C(C(=C4)C5=CC=C(C=C5)F)O[C@H]6CC[NH2+]C6.[Cl-].[Cl-]</smiles> is the hydrochloride salt of 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide. It is a beta-catenin/BCL9 protein-protein interaction inhibitor (Ki = 2.1 muM). It has the role of antineoplastic agent . It has the role of Wnt signalling inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4CCCCC4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4CCCCC4</smiles> is (6R,7R,8S)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC([O-])=O</smiles> <smiles>CCCCC([O-])=O</smiles> is A short-chain fatty acid anion that is the conjugate base of valeric acid; present in ester form as component of many steroid-based pharmaceuticals. It has the role of plant metabolite . It is also related to or classified as short-chain fatty acid anion  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)[C@H](O)C[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)[C@H](O)C[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O</smiles> is A cardenolide glycoside that is the 3-(6-deoxy-3-O-methyl-alpha-L-taloside) of 1beta,3beta,14-trihydroxy-5beta-card-20(22)-enolide. It is also related to or classified as cardenolide glycoside .


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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A linear mannopentaose composed of five D-mannose units, connected in sequence by one alpha-(1->3) and three alpha-(1->2) linkages. It is also related to or classified as mannopentaose .


The molecule <smiles>[H][C@]1(CC(N)=O)NC(=O)[C@]([H])(NC1=O)C(C)CC</smiles> <smiles>[H][C@]1(CC(N)=O)NC(=O)[C@]([H])(NC1=O)C(C)CC</smiles> is A member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine substituted by an (aminocarbonyl)methyl group at position 3 and an isobutyl group at position 6. It is isolated from the fungus Cordyceps sinensis and exhibits significant cytotoxicity against L-929, A375 and HeLa cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as 2,5-diketopiperazines  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)[O-])/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 9 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-nonaprenyl-4-hydroxy-5-methoxybenzoic acid.


The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)OC)C</smiles> is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7, a methoxy group at position 4' and a prenyl group at position 8. It has been isolated from Macaranga bicolor. It has a role as a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone and a member of 4'-methoxyflavanones. It derives from a (2S)-flavanone.


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. It is also related to or classified as amino sugar .


The molecule <smiles>CC(=O)SCCN</smiles> <smiles>CC(=O)SCCN</smiles> is S-acetylcysteamine. Its functional parent is cysteamine . It is also related to or classified as thioester  .


The molecule <smiles>O1[C@@H]([C@H](OS(O)(=O)=O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)[C@@H]1O)CO</smiles> <smiles>O1[C@@H]([C@H](OS(O)(=O)=O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)[C@@H]1O)CO</smiles> is A Delta(4)-beta-D-GlcpA-(1->3)-D-GalpNAc4S in which the the carbon bearing the anomeric hydroxy group has beta- configuration. Its functional parent is 4,5-dehydro-D-glucuronic acid . Its functional parent is N-acetyl-beta-D-galactosamine 6-sulfate . It is also related to or classified as Delta(4)-beta-D-GlcpA-(1->3)-D-GalpNAc4S  .


The molecule <smiles>CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C</smiles> is an organic cation that is the conjugate acid of 15-methylhexadecasphing-4-enine-1-phosphocholine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of 15-methylhexadecasphing-4-enine-1-phosphocholine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>NNC(=O)NN</smiles> <smiles>NNC(=O)NN</smiles> is A carbohydrazide obtained by formal condensation between hydrazinecarboxylic acid and hydrazine. Its functional parent is hydrazine . Its functional parent is carbazic acid . It is also related to or classified as carbohydrazide  . It is also related to or classified as one-carbon compound .


The molecule <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1</smiles> <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1</smiles> is A glycosyloxyflavone that is the 7-O-beta-D-galactopyranosyl derivative of acacetin. It is isolated from the flowering heads of Chrysanthemum morifolium and has been found to possess potent anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . Its functional parent is 5,7-dihydroxy-4'-methoxyflavone . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as beta-D-galactoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as monohydroxyflavone .


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)(C)C(=O)O</smiles> is a C20-gibberellin, initially identified in Vicia faba, that is gibberellin A12 in which a hydroxy substituent is present at the 7alpha- position. It has a role as a plant metabolite. It is a C20-gibberellin and a dicarboxylic acid. It is a conjugate acid of a gibberellin A53(2-).


The molecule <smiles>CC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a short-chain (3R)-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R)-hydroxypentanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (R)-3-hydroxypentanoyl-CoA.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O</smiles> is an artificial glycosphingolipid composed of the ceramide mimetic C12L (CHEBI:190285) bound to a Lewis(x) [beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc] oligosaccharide via a beta-linkage. It has the role of epitope . Its functional parent is N-(1-hydroxydodecan-2-yl)tetracosanamide . Its functional parent is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc . It is also related to or classified as artificial glycosphingolipid .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> is A cardenolide glycoside that is the 16-acetate of gitoxin. Its functional parent is gitoxin .  It is also related to or classified as acetate ester  . It is also related to or classified as cardenolide glycoside .


The molecule <smiles>C[C@@H]1C[C@H](O)C=C(C)[C@]11CC[C@H](C1)C(C)=C</smiles> <smiles>C[C@@H]1C[C@H](O)C=C(C)[C@]11CC[C@H](C1)C(C)=C</smiles> is A spiro compound that is spiro[4.5]dec-6-ene which is substituted at positions 2, 6, 8, and 10 by isopropenyl, methyl, hydroxy, and methyl groups, respectively (the (2R,5S,8S,10R)-diastereoisomer).   It is also related to or classified as secondary alcohol  . It is also related to or classified as sesquiterpenoid , spiro compound .


The molecule <smiles>COc1cc(\C=C\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O</smiles> <smiles>COc1cc(\C=C\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O</smiles> is A chalcone having hydroxy substituents at positions 4, 2' and 4', a methoxy substituent at position 3 and a 3-methylbut-2-en-1-yl group at position 5. It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as chalcones  . It is also related to or classified as resorcinols , aromatic ether .


The molecule <smiles>CCC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(C(=O)C[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C</smiles> is a steroid lactone, a 20-hydroxy steroid, a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 6-oxo steroid, a 12-oxo steroid and a phytoecdysteroid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked beta(1->3), at the reducing end. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>N[C@@H](CSCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CSCC(O)=O)C(O)=O</smiles> is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a carboxymethyl group. It has the role of mucolytic . It is a conjugate acid of S-carboxylatomethyl-L-cysteine(1-) . It is also related to or classified as L-cysteine thioether , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>[H][C@@]12[C@H](OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@@]11CCCN1CCc1cc3OCOc3cc21</smiles> <smiles>[H][C@@]12[C@H](OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@@]11CCCN1CCc1cc3OCOc3cc21</smiles> is A cephalotaxine-derived alkaloid ester obtained from Cephalotaxus harringtonia; used for the treatment of chronic or accelerated phase chronic myeloid leukaemia. It has the role of anticoronaviral agent . It has the role of antineoplastic agent . It has the role of protein synthesis inhibitor . It has the role of apoptosis inducer . Its functional parent is cephalotaxine . It is also related to or classified as tertiary alcohol  .   It is also related to or classified as enol ether  . It is also related to or classified as organic heteropentacyclic compound , alkaloid ester .


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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A linear mannotriose consisting of three D-mannose units joined by alpha-(1->3)- and alpha-(1->2)-linkages. It is also related to or classified as mannotriose .


The molecule <smiles>CC1(C)Oc2c(O)cc(\C=C\C(=O)c3ccc(O)cc3O)cc2C(O)C1O</smiles> <smiles>CC1(C)Oc2c(O)cc(\C=C\C(=O)c3ccc(O)cc3O)cc2C(O)C1O</smiles> is A chromenol that is 2,2-dimethyl-3,4-dihydro-2H-chromene-3,4,8-triol substituted by a 3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl moiety at position 6 (the E-isomer). It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as chalcones  . It is also related to or classified as resorcinols , chromenol .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(=O)O)O</smiles> is the S-itaconyl derivative of coenzyme A. It has a role as a mouse metabolite. It is a 3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of an itaconyl-CoA(5-).


The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5CC(=O)OC5)C)C</smiles> is a limonoid that is 20,21,22,23-tetrahydroazadirone substituted by an additional oxo group at position 23. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a limonoid, a tetracyclic triterpenoid and a butan-4-olide. It derives from an azadirone.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO)[C@@H]4OC[C@@](O)([C@H]4O)COC(=O)/C=C/C5=CC(OC)=C(O)C=C5</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO)[C@@H]4OC[C@@](O)([C@H]4O)COC(=O)/C=C/C5=CC(OC)=C(O)C=C5</smiles> is Licorice glycoside A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O</smiles> <smiles>N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O</smiles> is an organic sulfide that is the S-adenosyl derivative of L-homocysteine. It has the role of cofactor . It has the role of epitope . It has the role of EC 2.1.1.79 (cyclopropane-fatty-acyl-phospholipid synthase) inhibitor . It has the role of EC 2.1.1.72 [site-specific DNA-methyltransferase (adenine-specific)] inhibitor . It has the role of fundamental metabolite . It is a conjugate acid of S-adenosyl-L-homocysteinate .  It is also related to or classified as organic sulfide  . It is also related to or classified as homocysteine derivative , adenosines , homocysteines .


The molecule <smiles>O.O.O.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N</smiles> <smiles>O.O.O.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N</smiles> is A hydrate obtained by combining four molecules of perampanel with three molecules of water. Used as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy. It has the role of anticonvulsant . It has the role of AMPA receptor antagonist . It is also related to or classified as hydrate .


The molecule <smiles>C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(=C)C(O)=O</smiles> <smiles>C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(=C)C(O)=O</smiles> is A germacrane sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10, 4-5, and 11-13 positions, and by oxidation of the methyl group at position 12 to the corresponding carboxylic acid. It is a conjugate acid of germacra-1(10),4,11(13)-trien-12-oate . It is also related to or classified as monocarboxylic acid , germacrane sesquiterpenoid .


The molecule <smiles>CC1(C)Oc2c(O)cc(\C=C\C(=O)c3ccc(O)cc3O)cc2C=C1</smiles> <smiles>CC1(C)Oc2c(O)cc(\C=C\C(=O)c3ccc(O)cc3O)cc2C=C1</smiles> is A chromenol that is 2,2-dimethyl-2H-chromen-8-ol substituted by a 3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl group at position 6 (the E-isomer). It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as chalcones  . It is also related to or classified as resorcinols , chromenol .