The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched pentasaccharide consisting of an D-GlcNAc residue at the reducing end with a beta-D-Xyl(1->2)-beta-D-Man(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and a D-Fuc residue attached via an alpha-(1->3)-linkage. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>COC1=CC=CC=C1/C(=N/CC2(CCCC2)C3=CC=CC=C3)/O</smiles> <smiles>COC1=CC=CC=C1/C(=N/CC2(CCCC2)C3=CC=CC=C3)/O</smiles> is 2-methoxy-N-[(1-phenylcyclopentyl)methyl]benzamide. It has the role of potassium channel blocker . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N</smiles> is a fatty amide derived from oleic acid. It has a role as a human metabolite and a plant metabolite.


The molecule <smiles>N[C@@H](Cc1ccc(Oc2ccc(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O</smiles> <smiles>N[C@@H](Cc1ccc(Oc2ccc(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O</smiles> is 3,3'-diiodo-L-thyronine sulfate. Its functional parent is 3,3'-diiodo-L-thyronine . It is also related to or classified as O-sulfoamino acid , aryl sulfate .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O)CO)O)O</smiles> is a branched amino tetrasaccharide that is D-galactopyranose which has been glycosylated at positions 3 and 6 by beta-D-galactopyranosyl-(1->4)-2-acetamido-beta-D-glucopyranosyl and 2-acetamido-beta-D-glucopyranosyl groups, respectively.


The molecule <smiles>C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is A 2-deoxy-D-galactoside consisting of N-acetyl-D-galactosamine attached to L-fucitol via an alpha-(1->2)-linkage. It is also related to or classified as 2-deoxy-D-galactoside , disaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)CCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 4. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as henicosanol .


The molecule <smiles>O=C1O[C@@H](CC(=O)O[C@@H](CC(=O)O[C@@H](CC=2C=C(O)C=C(C2C(O[C@@H](CC(O[C@@H](CC=3C1=C(O)C=C(OC)C3)C)=O)C)=O)O)C)C)C</smiles> <smiles>O=C1O[C@@H](CC(=O)O[C@@H](CC(=O)O[C@@H](CC=2C=C(O)C=C(C2C(O[C@@H](CC(O[C@@H](CC=3C1=C(O)C=C(OC)C3)C)=O)C)=O)O)C)C)C</smiles> is Calcaride A. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)S</smiles> is a sulfanylbenzoic acid that is the 2-sulfanyl derivative of benzoic acid. It has a role as a non-narcotic analgesic and an antipyretic. It is a conjugate acid of a thiosalicylate(1-).


The molecule <smiles>C(C(C(C)(C(=O)[O-])O)C(=O)[O-])C(=O)[O-]</smiles> <smiles>C(C(C(C)(C(=O)[O-])O)C(=O)[O-])C(=O)[O-]</smiles> is A tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of 3-hydroxybutane-1,2,3-tricarboxylic acid; major microspecies at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>CCCCCCCCCCCC(CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=O)CC(CCCCCCCCCCC)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine; major species at pH 7.3. It is a conjugate base of an UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine.


The molecule <smiles>CC1CCC2C(C)=COC(C12)=O</smiles> <smiles>CC1CCC2C(C)=COC(C12)=O</smiles> is nepetalactone. It has the role of insect repellent . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCC(O)CCCCC</smiles> <smiles>CCCCCCCCCCCCCCC(O)CCCCC</smiles> is A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 6. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as icosanol .


The molecule <smiles>O=C1C(OC)=C(NCCCC(=O)O)C[C@](C1)(O)CO</smiles> <smiles>O=C1C(OC)=C(NCCCC(=O)O)C[C@](C1)(O)CO</smiles> is Mycosporine-GABA. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O</smiles> is a hydroxy polyunsaturated fatty acid anion that is the conjugate base of 13-HDoHE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxydocosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoic acid.


The molecule <smiles>Cl[Cd]Cl</smiles> <smiles>Cl[Cd]Cl</smiles> is A cadmium coordination entity in which cadmium(2+) and Cl(-) ions are present in the ratio 2:1. Although considered to be ionic, it has considerable covalent character to its bonding. It is also related to or classified as cadmium coordination entity .


The molecule <smiles>C=1(C=CC(=CC1)OC)C(CN2C=[NH+]C=C2)OCCCC3=CC=C(C=C3)OC</smiles> <smiles>C=1(C=CC(=CC1)OC)C(CN2C=[NH+]C=C2)OCCCC3=CC=C(C=C3)OC</smiles> is an organic cation obtained by protonation of the imidazole group of SKF-96365 free base. It is a conjugate acid of SKF-96365  free base . It is also related to or classified as organic cation .


The molecule <smiles>C1=CC(=CC=C1C(=N)N)OCCCOC2=CC=C(C=C2)C(=N)N</smiles> is a polyether that is the bis(4-guanidinophenyl) ether of propane-1,3-diol. Used (as its isethionate salt) for the treatment of minor eye or eyelid infections, such as conjunctivitis and blepharitis. It has a role as an antimicrobial agent and an antiseptic drug. It is a member of guanidines, an aromatic ether and a polyether. It derives from a propane-1,3-diol. It is a conjugate base of a propamidine(2+).


The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is perfluorooctane. It is also related to or classified as fluoroalkane  . It is also related to or classified as fluorocarbon  .


The molecule <smiles>O(C1=C(C(OC([H])([H])[H])=C(C(=C1[H])/C(=C(/C2=C(C(O[H])=C(O[H])C(=C2[H])[H])[H])\[H])/[H])[H])\C(=C(\C(C([H])([H])[H])(C([H])([H])[H])[H])/[H])\[H])C([H])([H])[H]</smiles> <smiles>O(C1=C(C(OC([H])([H])[H])=C(C(=C1[H])/C(=C(/C2=C(C(O[H])=C(O[H])C(=C2[H])[H])[H])\[H])/[H])[H])\C(=C(\C(C([H])([H])[H])(C([H])([H])[H])[H])/[H])\[H])C([H])([H])[H]</smiles> is polysaccharides containing hexose and pentose sugars and uronic acids, is secreted by root cells as the root grows through the soil. It is also related to or classified as polysaccharide  .


The molecule <smiles>O[C@@H]1[C@@]23N(C(=N[C@H]([C@@H]2N=C(N3)N)CO)N)CC1</smiles> <smiles>O[C@@H]1[C@@]23N(C(=N[C@H]([C@@H]2N=C(N3)N)CO)N)CC1</smiles> is 12alpha-Deoxy-decarbamoylsaxitoxin. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>C(=S)(S)[S-]</smiles> is a thiocarbonyl compound. It is a conjugate base of a carbonotrithioic acid. It is a conjugate acid of a trithiocarbonate.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-), a phosphatidylinositol 34:1(1-) and a 1-acyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol.


The molecule <smiles>C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=O)C(O[C@H](CO)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)COC2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=O)C(O[C@H](CO)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)COC2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with a D-GalNAc-(1->4)-D-GlcNAc moiety attached via a (1->6)-linkage and a [D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc] moiety attached via a (1->3)-linkage. It has the role of carbohydrate allergen . It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CC=CC=N5</smiles> <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CC=CC=N5</smiles> is (6R,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CN(CCC1C2=CC=NC=C2)C(=O)C3=NOC(=C3)COC4=C(C=C(C=C4)F)Cl</smiles> is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines, a member of monochlorobenzenes and a member of monofluorobenzenes.


The molecule <smiles>CCCCCCCCCCCCC(O)CCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC(O)CCCCCCCCCC</smiles> is A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 11. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tricosanol .


The molecule <smiles>C1CCC(CC1)NC(=O)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO</smiles> <smiles>C1CCC(CC1)NC(=O)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO</smiles> is (2R,3S,4R)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C(OCC)C1=C(O)C(=C(OCC)C=C1C)C</smiles> <smiles>O=C(OCC)C1=C(O)C(=C(OCC)C=C1C)C</smiles> is Ethyl 4-ethoxy-2-hydroxy-3,6-dimethylbenzoate. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> is a phosphatidylcholine 30:0 in which the phosphatidyl acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and myristoyl (tetradecanoyl) respectively. It is a phosphatidylcholine 30:0 and a tetradecanoate ester. It derives from a 1-hexadecanoyl-sn-glycero-3-phosphocholine.


The molecule <smiles>CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO</smiles> <smiles>CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO</smiles> is an amino disaccharide compound consisting of N-acetyl-D-galactosaminyl-(1->4)-N-acetyl-D-galactosamine attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage. It is also related to or classified as amino disaccharide .


The molecule <smiles>[NH4+].[NH4+].[O-]S(=O)(=S)[O-]</smiles> is an inorganic ammonium salt composed of ammonium and thiosulfate ions in a 2:1 ratio. It is used in the leaching of gold and silver, as a fertilizer and as a photographic fixing salt. It has a role as a fertilizer, a herbicide safener, a bleaching agent and a reducing agent. It contains a thiosulfate(2-).


The molecule <smiles>[O-]Br=O</smiles> <smiles>[O-]Br=O</smiles> is A monovalent inorganic anion obtained by deprotonation of bromous acid. It is also related to or classified as bromine oxoanion , monovalent inorganic anion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)OS(=O)(=O)O)O)O)O</smiles> is an amino pentasacchride comprising a chain of 3-O-sulfo-beta-D-glucuronic acid, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->4), (1->3) and (1->4). It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO</smiles> <smiles>CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO</smiles> is an amino tetrasaccharide consisting of a D-GalNAc-(1->3)-[D-GalNAc-(1->4)]-D-GalNAc moiety attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage. It has the role of carbohydrate allergen . It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCC(O)CCCC</smiles> <smiles>CCCCCCCCCCCCCCCCC(O)CCCC</smiles> is A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 5. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as henicosanol .


The molecule <smiles>CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc2cc1Nc1ccc(Cl)cc1</smiles> <smiles>CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc2cc1Nc1ccc(Cl)cc1</smiles> is 3-Isopropylimino-3,5-dihydro-phenazine in which the hydrogen at position 5 is substituted substituted by a 4-chlorophenyl group, and that at position 2 is substituted by a (4-chlorophenyl)amino group. A dark red crystalline solid, clofazimine is an antimycobacterial and is one of the main drugs used for the treatment of  multi-bacillary leprosy. However, it can cause red/brown discolouration of the skin, so other treatments are often preferred in light-skinned patients. It has the role of non-steroidal anti-inflammatory drug . It has the role of leprostatic drug . It has the role of dye . It is also related to or classified as phenazines , monochlorobenzenes .


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


The molecule <smiles>S=C=Nc1cccc2ccccc12</smiles> <smiles>S=C=Nc1cccc2ccccc12</smiles> is 1-naphthyl isothiocyanate. It has the role of insecticide . It is also related to or classified as isothiocyanate  .


The molecule <smiles>C=1(C=CC(=CC1)OC)C(CN2C=NC=C2)OCCCC3=CC=C(C=C3)OC</smiles> <smiles>C=1(C=CC(=CC1)OC)C(CN2C=NC=C2)OCCCC3=CC=C(C=C3)OC</smiles> is an ether that is 2-(1H-imidazol-1-yl)-1-(4-methoxyphenyl)ethanol in which the hydrogen of the hydroxy group has been substituted by a 3-(4-methoxyphenyl)propyl group. It has the role of TRP channel blocker .   It is also related to or classified as ether  . It is also related to or classified as imidazoles , monomethoxybenzene .


The molecule <smiles>C[C@H](CCCC(C)CO)[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(CCC(=O)C4)C)O)O)C</smiles> is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 26-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O</smiles> is A beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc having beta-configuration at the reducing end anomeric centre. It is also related to or classified as beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc  .


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


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


The molecule <smiles>S1C(=NC=C1)[C@]2(N=C([C@]3(N=C([C@]4(N=C(C(C)C)SC4)C)SC3)C)SC2)C</smiles> <smiles>S1C(=NC=C1)[C@]2(N=C([C@]3(N=C([C@]4(N=C(C(C)C)SC4)C)SC3)C)SC2)C</smiles> is Mirabazole C. It is also related to or classified as organosulfur compound , organonitrogen compound , heterocyclic compound .


The molecule <smiles>C=1(C=CC(=CC1)OC)C(CN2C=NC=C2)OCCCC3=CC=C(C=C3)OC.[H]Cl</smiles> <smiles>C=1(C=CC(=CC1)OC)C(CN2C=NC=C2)OCCCC3=CC=C(C=C3)OC.[H]Cl</smiles> is the hydrochloride salt of SKF-96365. It is a TRP channel blocker. It has the role of autophagy inducer . It has the role of TRP channel blocker . It has the role of antineoplastic agent . It has the role of calcium channel blocker . It has the role of platelet aggregation inhibitor . It has the role of GABA antagonist . It has the role of apoptosis inducer . It is also related to or classified as hydrochloride .


The molecule <smiles>CC1=C(C2=CC=CC=C2C(=C1C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)O</smiles> is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of six isoprenoid units. It has a role as an electron donor.


The molecule <smiles>ClC1=C(Cl)C(Cl)=C(O)C(=C1Cl)OC</smiles> <smiles>ClC1=C(Cl)C(Cl)=C(O)C(=C1Cl)OC</smiles> is Tetrachloropyrocatechol methyl ether. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCCCCCCCCCCC(O)CCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as icosanol .


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F</smiles> is (6R,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(=C(O)[H])(CCCCCCCCC)[H]</smiles> <smiles>C(=C(O)[H])(CCCCCCCCC)[H]</smiles> is A fatty alcohol 11:1 that is undecanol containing a double bond located at position 1; a minor tautomer of undecanal.  It is also related to or classified as enol  . It is also related to or classified as medium-chain fatty alcohol .


The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C(O)=O</smiles> <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C(O)=O</smiles> is A cephalosporin with  acetoxymethyl and 2(pyridin-4-ylsulfanyl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. It is used (as its sodium salt) as an antibiotic, being effective against gram-negative and gram-positive organisms. It has the role of antibacterial drug . It is a conjugate acid of cephapirin(1-) . It is also related to or classified as cephalosporin  .


The molecule <smiles>N1(C(C=CC(=C1)C(=O)N)=O)C([2H])([2H])[2H]</smiles> <smiles>N1(C(C=CC(=C1)C(=O)N)=O)C([2H])([2H])[2H]</smiles> is 1-(methyl-d3)-2-pyridoxone-5-carboxamide. It is also related to or classified as N-methyl-6-pyridone-3-carboxamide  . It is also related to or classified as deuterated compound .


The molecule <smiles>C/C(=C/C(=O)O)/C=C\\C(=O)O</smiles> is a dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at position 3 is substituted by a methyl group. It derives from a cis,cis-muconic acid.


The molecule <smiles>C(CCCCCCC=C(C(=O)[O-])O)CC</smiles> <smiles>C(CCCCCCC=C(C(=O)[O-])O)CC</smiles> is an unsaturated fatty acid anion obtained by the formal deprotonation of the carboxy group of 2-hydroxydodec-2-enoic acid [the (minor) enol tautomer of 2-oxododecanoic acid]; major microspecies of the enol tautomer at pH 7.3. Its functional parent is dodecanoate .  It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as 2-hydroxy fatty acid anion  . It is also related to or classified as hydroxy monounsaturated fatty acid anion .


The molecule <smiles>[N+]=1(C=CC=C(C1)C(=O)N)C([2H])([2H])[2H]</smiles> <smiles>[N+]=1(C=CC=C(C1)C(=O)N)C([2H])([2H])[2H]</smiles> is 1-methyl nicotinamide-d3. It is also related to or classified as 1-methylnicotinamide  . It is also related to or classified as deuterated compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate that is the N-hexacosanoyl derivative of sphingosine. It derives from a sphingosine and a hexacosanoic acid. It is a conjugate acid of a N-hexacosanoylsphingosine 1-phosphate(2-).


The molecule <smiles>CCCCCCCCCCCCCCCCC(O)CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCC(O)CCCCC</smiles> is A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 6. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as docosanol .


The molecule <smiles>C1CCC(C1)CN2[C@@H]([C@@H]([C@@H]2CO)C3=CC=CC=C3)CNC(=O)C4=CC=NC=C4</smiles> <smiles>C1CCC(C1)CN2[C@@H]([C@@H]([C@@H]2CO)C3=CC=CC=C3)CNC(=O)C4=CC=NC=C4</smiles> is N-[[(2S,3S,4R)-1-(cyclopentylmethyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A fluoroalkanoic acid that is perfluorinated decanoic acid. It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is decanoic acid . It is also related to or classified as fluoroalkanoic acid .


The molecule <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=CC(O)=C(O)C=C4)N(C3=O)C)C)=CC=C1</smiles> <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=CC(O)=C(O)C=C4)N(C3=O)C)C)=CC=C1</smiles> is 3,4-Dihydroxyphenyl-thaxtomin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H]C(=[NH2+])NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C([O-])=O</smiles> <smiles>[H]C(=[NH2+])NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C([O-])=O</smiles> is zwitterionic form of imipenem having an anionic carboxy group and a protonated methaneimidamido group; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>C(C(C(CCCCCCCCC)O)O)(=O)[O-]</smiles> <smiles>C(C(C(CCCCCCCCC)O)O)(=O)[O-]</smiles> is A medium-chain fatty acid anion resulting from the deprotonation of the carboxy group of 2,3-dihydroxydodecanoic acid. Major microspecies at pH 7.3. Its functional parent is dodecanoate . It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as 2-hydroxy fatty acid anion  . It is also related to or classified as 3-hydroxy fatty acid anion  .


The molecule <smiles>OC(=O)C=1C(=C(C(=NC1[2H])[2H])[2H])[2H]</smiles> <smiles>OC(=O)C=1C(=C(C(=NC1[2H])[2H])[2H])[2H]</smiles> is nicotinic-d4 acid. It is also related to or classified as nicotinic acid  . It is also related to or classified as deuterated compound .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CCC(=O)O)O)O</smiles> is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyglutaric acid. It derives from a glutaryl-CoA and a 2-hydroxyglutaric acid. It is a conjugate acid of a 2-hydroxyglutaryl-CoA(5-).


The molecule <smiles>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A fluoroalkanoic acid that is perfluorinated octanoic acid. It has the role of endocrine disruptor . It has the role of surfactant . It has the role of xenobiotic . It has the role of carcinogenic agent . It has the role of environmental contaminant . Its functional parent is octanoic acid . Its functional parent is perfluorooctane . It is also related to or classified as fluoroalkanoic acid .


The molecule <smiles>O=C(OCC)C[C@@H](NC(=O)C)C1=CC=C(O)C=C1</smiles> <smiles>O=C(OCC)C[C@@H](NC(=O)C)C1=CC=C(O)C=C1</smiles> is Ethyl 3(R)-acetamido-3-(4-hydroxyphenyl)propanoate. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1CCC(CC1)C(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)C4=CC(=CC=C4)F)C5=CC=CC=C5)CO</smiles> <smiles>C1CCC(CC1)C(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)C4=CC(=CC=C4)F)C5=CC=CC=C5)CO</smiles> is cyclohexyl-[(2S,3S)-6-[(3-fluorophenyl)-oxomethyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])(CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])(CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])[H])C)[H])C</smiles> is A sterol 3-beta-D-glucoside having 24-methylenecholesterol as the sterol component. Its functional parent is 24-methylenecholesterol . It is also related to or classified as sterol 3-beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CC1=CNC(=C1CCC(=O)O)/C=C\\2/C3=CC=CC=C3NC2=O</smiles> is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 3-(2-carboxyethyl)-4-methyl-1H-pyrrol-2-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1. It has a role as a fibroblast growth factor receptor antagonist. It is a monocarboxylic acid, a member of pyrroles and a member of oxindoles. It derives from a 3-methyleneoxindole.


The molecule <smiles>CC(C(O)=O)c1cccc(Oc2ccccc2)c1</smiles> <smiles>CC(C(O)=O)c1cccc(Oc2ccccc2)c1</smiles> is A monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 2 is substituted by a 3-phenoxyphenyl group. A non-steroidal anti-inflammatory drug, the dihydrate form of the calcium salt is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with  disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of drug allergen . It is a conjugate acid of fenoprofen(1-) . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>COc1cc(C[C@@H]2COC[C@H]2Cc2ccc3OCOc3c2)cc(OC)c1OC</smiles> <smiles>COc1cc(C[C@@H]2COC[C@H]2Cc2ccc3OCOc3c2)cc(OC)c1OC</smiles> is A lignan that consists of tetrahydrofuran substituted by a 5-methyl-1,3-benzodioxole group at position 3 and a 3,4,5-trimethoxybenzyl group at position 4 (the 3S,4S stereoisomer). It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as lignan  . It is also related to or classified as benzodioxoles , methoxybenzenes , cyclic acetal .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(C)O</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 2. It has the role of bacterial metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as icosanol .


The molecule <smiles>CC(C)[C@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=CC=C3)N=N2</smiles> <smiles>CC(C)[C@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=CC=C3)N=N2</smiles> is (4R,7S)-4-(phenylmethyl)-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1N2C(OC(C2(COC(=O)C(CC(C)C)C)C)=O)(CC=3C1=C(O)C4=C5C(=O)C6=C(OC=7C=CC(=CC7C6=O)O[C@@H]8O[C@@H]([C@H](OC(=O)C)[C@@H](C8)O)C)C(C5=CC=C4C3)=O)C</smiles> <smiles>O=C1N2C(OC(C2(COC(=O)C(CC(C)C)C)C)=O)(CC=3C1=C(O)C4=C5C(=O)C6=C(OC=7C=CC(=CC7C6=O)O[C@@H]8O[C@@H]([C@H](OC(=O)C)[C@@H](C8)O)C)C(C5=CC=C4C3)=O)C</smiles> is Neocitreamicin II. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A beta-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position. It has the role of affinity label . It is also related to or classified as beta-D-galactoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C=1(/C(/OC(C1)=O)=C\CO)CO</smiles> <smiles>C=1(/C(/OC(C1)=O)=C\CO)CO</smiles> is A butenolide that is furan-2(5H)-one which is substituted by a hydroxymethyl group at position 4 and a 2-hydroxyethylidene group at position 5 (the 5E isomer). A direct precursor of patulin in cell-free preparations of Penicillium urticae patulin-minus mutants J1 and S11, but not S15. It has the role of mycotoxin . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as butenolide  .


The molecule <smiles>C(C(C(=O)O)N)Cl</smiles> is a chloroalanine obtained by replacement of one of the methyl hydrogens of alanine by a chloro group. It is a non-proteinogenic alpha-amino acid, an organochlorine compound and a chloroalanine.


The molecule <smiles>COc1cc(O)c2c(O)c3c(oc(C)cc3=O)c(-c3c(OC)cc4cc5oc(C)cc(=O)c5c(O)c4c3OC)c2c1</smiles> <smiles>COc1cc(O)c2c(O)c3c(oc(C)cc3=O)c(-c3c(OC)cc4cc5oc(C)cc(=O)c5c(O)c4c3OC)c2c1</smiles> is Aurasperone D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>S([C@]1(N(C(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](O)C=CC3)C)C)C</smiles> <smiles>S([C@]1(N(C(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](O)C=CC3)C)C)C</smiles> is Dehydroxybisdethiobis(methylthio) gliotoxin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=12C(OC(C1)=O)=CC(OC2)O</smiles> <smiles>C=12C(OC(C1)=O)=CC(OC2)O</smiles> is A furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 4 an 6 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. Also known as neopatulin, it is a mycotoxic substance produced by Aspergillus and Penicillium species. It has the role of mycotoxin . It has the role of antibacterial agent . It has the role of Penicillium metabolite . It is also related to or classified as gamma-lactone  . It is also related to or classified as lactol  . It is also related to or classified as furopyran .


The molecule <smiles>CC(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]13CO[C@@]24CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)(C)C)OC(=O)C</smiles> is a triterpenoid saponin that is 3,16-dihydroxy-13,28-epoxyoleanane-21,22-diyl diacetate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a cyclic ether, a hexacyclic triterpenoid, a secondary alcohol, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a hydride of an oleanane.


The molecule <smiles>CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)COC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)COC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O</smiles> is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with two D-GalNAc-(1->4)-D-GlcNAc moities attached via (1->3)- and (1->6)-linkages. It has the role of carbohydrate allergen . It is also related to or classified as glucosamine oligosaccharide , oligosaccharide derivative .


The molecule <smiles>CCCCCCCCCCC(O)CCCCCCCC</smiles> <smiles>CCCCCCCCCCC(O)CCCCCCCC</smiles> is A secondary fatty alcohol that is nonadecane substituted by a hydroxy group at position 9. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as nonadecanol .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)NC4CCCC4)CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)NC4CCCC4)CO</smiles> is (2S,3S,4S)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[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](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[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](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched heptasaccharide derivative consisting of a D-GlcNAc residue at the reducing end with an alpha-D-Man-(1->6)-[beta-D-Xyl-(1->2)]-[alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a (1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It has the role of carbohydrate allergen . It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>C1(C(=CC([C@@H]2[C@H]1O2)=O)CO)=O</smiles> <smiles>C1(C(=CC([C@@H]2[C@H]1O2)=O)CO)=O</smiles> is an epoxide resulting from epoxidation of the 5-6 double bond of 2-(hydroxymethyl)-1,4-benzoquinone (the 5S,6R enantiomer). It has the role of Penicillium metabolite . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as cyclic ketone .


The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)[O-])/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]</smiles> is a cobalt corrinoid that is the conjugate base of adenosylcobyric acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an adenosylcobyric acid.


The molecule <smiles>[H][C@]12C[C@@H]3C[C@]1(CC[C@]3(O)CO)[C@@]1(C)CC[C@@H](O)[C@@](C)(CO)[C@]1([H])CC2</smiles> <smiles>[H][C@]12C[C@@H]3C[C@]1(CC[C@]3(O)CO)[C@@]1(C)CC[C@@H](O)[C@@](C)(CO)[C@]1([H])CC2</smiles> is A tetracyclic diterpenoid that has an tetradecahydro-8,11a-methanocyclohepta[a]naphthalene skeleton with two hydroxymethyl substituents at positions 4 and 9, two methyl substituents at positions 4 and 11b and two hydroxy substituents at positions 3 and 9. An antibiotic with antiviral and antimitotical properties. Aphidicolin is a reversible inhibitor of eukaryotic nuclear DNA replication. It has the role of EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of antiviral drug . It has the role of DNA synthesis inhibitor . It has the role of antimitotic . It has the role of apoptosis inducer . It has the role of fungal metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as tetracyclic diterpenoid .


The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (8R,9R,10R)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C=1C(=CC=C(C1)C(N2CCC(CC2)O)=O)CCCCCCCC</smiles> <smiles>C=1C(=CC=C(C1)C(N2CCC(CC2)O)=O)CCCCCCCC</smiles> is A tertiary carboxamide resulting from the formal condensation between of the carboxy group of p-octylbenzoic acid with the amino group of 4-hydroxypiperidine. It has the role of EC 2.7.1.91 (sphingosine kinase) inhibitor . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as N-acylpiperidine .


The molecule <smiles>C1(C(=C[C@@H]([C@@H]2[C@H]1O2)O)CO)=O</smiles> <smiles>C1(C(=C[C@@H]([C@@H]2[C@H]1O2)O)CO)=O</smiles> is A cyclic ketone that is (-)-phyllostine in which the carbonyl group which is furthest from the hydroxymethyl substituent has been formally reduced to give the corresponding secondary alcohol with S configuration. A metabolite of the patulin pathway in Penicillium urticae. It has the role of Penicillium metabolite . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as epoxide  .  It is also related to or classified as enone  . It is also related to or classified as cyclic ketone .


The molecule <smiles>C(C(C(=O)[O-])O)(C(=O)C(=O)[O-])C(=O)[O-]</smiles> is a tricarboxylic acid trianion that is the conjugate base of 3-oxalomalic acid. It is a conjugate base of a 3-oxalomalic acid.


The molecule <smiles>O=C1C(O)(CC=CC2C3(C(=O)NC(C3C(C)C4(C2O4)C)CC5=CC=CC=C5)OC(CCC1C)=O)C</smiles> <smiles>O=C1C(O)(CC=CC2C3(C(=O)NC(C3C(C)C4(C2O4)C)CC5=CC=CC=C5)OC(CCC1C)=O)C</smiles> is (10E)-18-benzyl-8-hydroxy-6,8,15,16-tetramethyl-2,14-dioxa-19-azatetracyclo[10.8.0.01,17.013,15]icos-10-ene-3,7,20-trione. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(CC[C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)C)C)(C)CO)O</smiles> is a terpene lactone that is 13,28-epoxyolean-11-en-28-one substituted by hydroxy groups at positions 3 and 23. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits anti-HBV activity. It has a role as a metabolite, an anti-HBV agent and a plant metabolite. It is a terpene lactone, a diol and a hexacyclic triterpenoid. It derives from a hydride of an oleanane.


The molecule <smiles>C1CCC(CC1)C(CC1CCCCN1)C1CCCCC1</smiles> <smiles>C1CCC(CC1)C(CC1CCCCN1)C1CCCCC1</smiles> is perhexiline. It has the role of cardiovascular drug . It is also related to or classified as piperidines .


The molecule <smiles>[C@H]1(C(N([C@H](C(=O)O[C@@H](C(N([C@H](C(=O)O[C@@H](C(N([C@H](C(=O)O[C@@H](C(N([C@H](C(=O)O1)CC(C)C)C)=O)C(C)C)CC(C)C)C)=O)C(C)C)CC(C)C)C)=O)C(C)C)CC(C)C)C)=O)C(C)C</smiles> <smiles>[C@H]1(C(N([C@H](C(=O)O[C@@H](C(N([C@H](C(=O)O[C@@H](C(N([C@H](C(=O)O[C@@H](C(N([C@H](C(=O)O1)CC(C)C)C)=O)C(C)C)CC(C)C)C)=O)C(C)C)CC(C)C)C)=O)C(C)C)CC(C)C)C)=O)C(C)C</smiles> is A cyclodepsipeptide consisting of a cyclic tetramer of the depsipeptide D-Hiv-N-methyl-L-leucine (where D-Hiv = D-alpha-hydroxyisovaleric acid). Found in the fungal species Beauveria bassiana and Verticillium lecanii, it has insecticidal properties and is used as a commercial biopesticide to control of insects of agricultural, veterinary and medical significance. For elucidation of the structure, see Suzuki et al., Tetrahedron Lett. 1977 v25, 2167-2170. It has the role of insecticide . It has the role of antineoplastic agent . It has the role of fungal metabolite .  It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as cyclooctadepsipeptide .


The molecule <smiles>CCC(CO)C(=O)[O-]</smiles> is a hydroxy fatty acid anion that is the conjugate base of 2-(hydroxymethyl)butanoic acid. It has a role as a human metabolite. It is a conjugate base of a 2-ethylhydracrylic acid.


The molecule <smiles>C[C@@H]1OC(O[C@@H]2[C@@H](CO)OC(O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1OC(O[C@@H]2[C@@H](CO)OC(O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide compound consisting of a D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage. It has the role of carbohydrate allergen . It is also related to or classified as amino pentasaccharide .


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


The molecule <smiles>OC12CC3CC(C1)OC(=O)C(C3)C2</smiles> <smiles>OC12CC3CC(C1)OC(=O)C(C3)C2</smiles> is 1-hydroxy-4-oxahomoadamantan-5-one. Its functional parent is 4-oxahomoadamantan-5-one . It is also related to or classified as epsilon-lactone .


The molecule <smiles>C([C@H](CC1=CC=CC=C1)NC(=O)C=2C=CC=CC2)O</smiles> <smiles>C([C@H](CC1=CC=CC=C1)NC(=O)C=2C=CC=CC2)O</smiles> is A member of the class of benzamides resulting from the formal condensation of the carboxy group of benzoic acid with the amino group of L-phenylalaninol. It has the role of plant metabolite . It has the role of fungal metabolite . Its functional parent is benzoic acid . Its functional parent is L-phenylalaninol . It is also related to or classified as secondary carboxamide  . It is also related to or classified as primary alcohol  . It is also related to or classified as benzamides .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O</smiles> is a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose in which the galactose residue has beta-configuration at the anomeric centre. It is an oligosaccharide sulfate, a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-glucopyranose and a member of acetamides. It derives from a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc and a 4-deoxy-Delta(4)-beta-D-GlcpA. It is a conjugate acid of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S(2-).


The molecule <smiles>O1C(C)=C(OS(=O)(=O)O)C(=O)C=C1</smiles> <smiles>O1C(C)=C(OS(=O)(=O)O)C(=O)C=C1</smiles> is maltol sulfate. Its functional parent is 3-hydroxy-2-methyl-4-pyrone . It is also related to or classified as aryl sulfate .


The molecule <smiles>C(CCCCCCCC(C(=O)[O-])O)CC</smiles> <smiles>C(CCCCCCCC(C(=O)[O-])O)CC</smiles> is A 2-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 2-hydroxydodecanoic acid. The major microspecies at pH 7.3. Its functional parent is dodecanoate . It is also related to or classified as 2-hydroxy fatty acid anion  .


The molecule <smiles>C([C@H](CC1=CC=CC=C1)NC(=O)C=2C=CC=CC2)(=O)[O-]</smiles> <smiles>C([C@H](CC1=CC=CC=C1)NC(=O)C=2C=CC=CC2)(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anionresulting from the deprotonation of the carboxy group of N-benzoyl-L-phenylalanine. The major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>CC(C)NC[C@@H](C1=CC(=CC(=C1)O)O)O.CC(C)NC[C@@H](C1=CC(=CC(=C1)O)O)O.OS(=O)(=O)O</smiles> is an alkylammonium sulfate obtained by combining (R)-orciprenaline and sulfuric acid in a 2:1 ratio. It contains a (R)-orciprenaline(1+). It is an enantiomer of a (S)-orciprenaline sulfate.


The molecule <smiles>O(C(CCCCCCC/C=C\CCCCCCCC)=O)CC(COC(=O)CCCCCCCCC)O</smiles> <smiles>O(C(CCCCCCC/C=C\CCCCCCCC)=O)CC(COC(=O)CCCCCCCCC)O</smiles> is 1-decanoyl-3-oleoylglycerol. It is also related to or classified as diacylglycerol 28:1  . It is also related to or classified as 1,3-diglyceride  .


The molecule <smiles>O[C@@H](CNC(=O)C1=CC(NC2COC2)=NC=N1)NC1CCC2=C(C1)C=CC=C2</smiles> <smiles>O[C@@H](CNC(=O)C1=CC(NC2COC2)=NC=N1)NC1CCC2=C(C1)C=CC=C2</smiles> is potent and selective PRMT5 inhibitor (Biotechne/Tocris, cat# 6516). It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> <smiles>C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6S,7R,8R)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)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>O([C@H]1N(C(=O)[C@@H](O)[C@@H]([C@@H]1C2=CC=CC=C2)C3=CC=CC=C3)C)C</smiles> <smiles>O([C@H]1N(C(=O)[C@@H](O)[C@@H]([C@@H]1C2=CC=CC=C2)C3=CC=CC=C3)C)C</smiles> is A 3-hydroxy-6-methoxy-1-methyl-4,5-diphenyl-2-piperidinone in which positions 3,4,5 and 6 have S,S,R,R stereochemistry, respectively. It has the role of plant metabolite . It is also related to or classified as 3-hydroxy-6-methoxy-1-methyl-4,5-diphenyl-2-piperidinone  .


The molecule <smiles>C=1C(=CC=CC1)C(=O)N[C@H](COC([C@H](CC=2C=CC=CC2)NC(C=3C=CC=CC3)=O)=O)CC=4C=CC=CC4</smiles> <smiles>C=1C(=CC=CC1)C(=O)N[C@H](COC([C@H](CC=2C=CC=CC2)NC(C=3C=CC=CC3)=O)=O)CC=4C=CC=CC4</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of N-benzoyl-L-phenylalanine with the hydroxy group of N-benzoyl-L-phenylalaninol. A metabolite found in several Pencillium and Aspergillus species, as well as in plants as a product of endophytic fungi. It has the role of antineoplastic agent . Its functional parent is N-benzoyl-L-phenylalaninol . Its functional parent is N-benzoyl-L-phenylalanine .  It is also related to or classified as carboxylic ester  . It is also related to or classified as benzamides , L-phenylalanine derivative .


The molecule <smiles>C[C@@H](NC(=O)C)P(=O)(O)[O-]</smiles> is an organophosphonate oxoanion that is the conjugate base of [(1S)-1-acetamidoethyl]phosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a [(S)-1-acetamidoethyl]phosphonic acid.


The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyl glycoside derivative consisting of a 2-amino-2-deoxy-D-glucopyranose residue and a D-galactopyranose residue joined in sequence by a (1<->1) glycosidic bond. Its functional parent is D-Glcp-(1<->1)-D-Galp . It is also related to or classified as primary amino compound , glycosyl glycoside derivative .


The molecule <smiles>[H]OB([O-])O[H]</smiles> <smiles>[H]OB([O-])O[H]</smiles> is dihydrogenborate. It is a conjugate acid of hydrogenborate . It is also related to or classified as borate ion .


The molecule <smiles>CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C(O)=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1</smiles> <smiles>CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C(O)=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1</smiles> is an N-(adenosin-N(6)-ylcarbonyl)threonine in which the adenosine ring is carrying a 2-methylthio substituent. Its functional parent is adenosine . It is also related to or classified as N-(adenosin-N(6)-ylcarbonyl)threonine , L-threonine derivative .


The molecule <smiles>C(NCC(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)O)CCCCN=[N+]=[N-])CCC(=O)O)=O)CCC(N)=O)C)=O)CC=1C=CC(=CC1)O)CC(=O)O)=O)CC=2C=CC=CC2)=O)CC(C)C)CC(=O)O)=O)CCCCN)=O)C(C)C)CC(=O)O)=O)CCCCN)([C@H](CC=3C=CC(=CC3)O)NC(CCSCCC(OCCOCCOCCOCCC(NCCSCCCO[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)=O)=O)=O</smiles> <smiles>C(NCC(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)O)CCCCN=[N+]=[N-])CCC(=O)O)=O)CCC(N)=O)C)=O)CC=1C=CC(=CC1)O)CC(=O)O)=O)CC=2C=CC=CC2)=O)CC(C)C)CC(=O)O)=O)CCCCN)=O)C(C)C)CC(=O)O)=O)CCCCN)([C@H](CC=3C=CC(=CC3)O)NC(CCSCCC(OCCOCCOCCOCCC(NCCSCCCO[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)=O)=O)=O</smiles> is A glycopeptide that is the combined B- and T-cell epitope of Candida albicans cell wall beta1,2-mannotriose and the cell wall peptide Fba (derived from fructose-bisphosphate aldolase), the peptide moiety consisting of the amino acid sequence Tyr-Gly-Lys-Asp-Val-Lys-Asp-Leu-Phe-Asp-Tyr-Ala-Gln-Glu. It has the role of epitope . It is also related to or classified as azide  . It is also related to or classified as glycopeptide  .


The molecule <smiles>[C@]12([C@H](C[C@@]([C@H](C[C@H]3OC(C([C@@H]3[C@@H](C1)OC(=O)C(C)CC)=C)=O)C)(O2)O)O)C</smiles> <smiles>[C@]12([C@H](C[C@@]([C@H](C[C@H]3OC(C([C@@H]3[C@@H](C1)OC(=O)C(C)CC)=C)=O)C)(O2)O)O)C</smiles> is an organic heterocricyclic compound and germacranolide with formula C20H30O7 isolated from Viguiera linearis. It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as gamma-lactone  .    It is also related to or classified as carboxylic ester  . It is also related to or classified as organic heterotricyclic compound , bridged compound , cyclic hemiketal , germacranolide , sesquiterpenoid .


The molecule <smiles>CC(C)(CNC(=O)CC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2)N.C(=C\\C(=O)O)\\C(=O)O</smiles> is the maleic acid salt of arterolane. It is an antimalarial drug used as a fixed combination with piperaquine. It has a role as an antiplasmodial drug and an antimalarial. It contains an arterolane(1+).


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CCCCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CCCCC=CCC=CCC</smiles> is (3E,8Z,11Z)-tetradecatrienoyl-CoA(4-). It is also related to or classified as trans-3-enoyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


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


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@H]6O)CO)OCCCCCC(OC)=O)O)O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@H]6O)CO)OCCCCCC(OC)=O)O)O)O)O)O</smiles> is A glycoside that consists of six beta-D-glucose residues  all linked sequentially (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It has the role of epitope . It is also related to or classified as glycoside  . It is also related to or classified as methyl ester  . It is also related to or classified as hexasaccharide derivative .


The molecule <smiles>O=C([O-])C(NC(=O)C(NC(=O)CCC(NC(=O)C(NC(=O)C(OC1C(OC2OC(CO)C(O)C(O)C2NC(=O)C)C(OC(O)C1NC(=O)C)CO)C)C)C(=O)[O-])CCCC(C(=O)[O-])[NH3+])C</smiles> <smiles>O=C([O-])C(NC(=O)C(NC(=O)CCC(NC(=O)C(NC(=O)C(OC1C(OC2OC(CO)C(O)C(O)C2NC(=O)C)C(OC(O)C1NC(=O)C)CO)C)C)C(=O)[O-])CCCC(C(=O)[O-])[NH3+])C</smiles> is major species at pH 7.3. It is also related to or classified as N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine(2-)  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> is isorhamnetin-3-O-rutinoside. It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , disaccharide derivative .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)CO)O)O)O</smiles> is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a glucosyl residue at C-20 and a rhamnosylglucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside.


The molecule <smiles>[Ca+2].O(C(C(O[H])(C([O-])=O)[H])(C([O-])=O)[H])[H]</smiles> <smiles>[Ca+2].O(C(C(O[H])(C([O-])=O)[H])(C([O-])=O)[H])[H]</smiles> is calcium tartrate. It is also related to or classified as tartrate salt , organic calcium salt .


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4CC4</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4CC4</smiles> is cyclopropyl-[(8S,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C=1(C=C(C=CC1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C=C/C(=O)[O-])O</smiles> <smiles>C=1(C=C(C=CC1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C=C/C(=O)[O-])O</smiles> is A hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-O-beta-D-glucosyl-trans-caffeic acid. The major specides at pH 7.3. Its functional parent is trans-caffeate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>O1C=2C(C(=O)C(OC3OC[C@H](O)[C@H](O)[C@H]3O)=C1C4=CC(O)=C(O)C=C4)=C(O)C=C(OC5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C2</smiles> <smiles>O1C=2C(C(=O)C(OC3OC[C@H](O)[C@H](O)[C@H]3O)=C1C4=CC(O)=C(O)C=C4)=C(O)C=C(OC5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C2</smiles> is quercetin 3-O-arabinoside 7-O-rhamnoside. It is also related to or classified as trihydroxyflavone , disaccharide derivative , quercetin O-glycoside .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1N=C(NC3=O)[O-])O)O)O</smiles> is the hexaanion of coenzyme alpha-F420-3 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3. It is a ribitol phosphate and a tetracarboxylic acid anion. It is a conjugate base of a coenzyme alpha-F420-3(5-).


The molecule <smiles>CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> <smiles>CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is the organophosphate oxoanion that is the tetraanion formed from 3-oxohexanoyl-CoA by loss of two protons from the 5'-diphospho linkage and two protons from the 3'-phospho group; major micropspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@@]12C[C@@](C[C@H](N)C(O)=O)(O[C@]1([H])[C@H](NC)[C@H](O)CO2)C(O)=O</smiles> <smiles>[H][C@@]12C[C@@](C[C@H](N)C(O)=O)(O[C@]1([H])[C@H](NC)[C@H](O)CO2)C(O)=O</smiles> is A furopyran that is (3aR,7aR)-hexahydro-2H-furo[3,2-b]pyran substituted by carboxy, (2S)-2-amino-2-carboxyethyl, hydroxy and methylamino groups at positions 2, 2, 6, and 7, respectively (the 2R,3aR,6S,7R,7aR-stereoisomer). A convulsant isolated from the marine sponge Dysidea herbacea that has high affinity for kainate ionotropic glutamate receptors. It has the role of excitatory amino acid agonist . It has the role of neurotoxin . It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as hydroxy carboxylic acid , amino dicarboxylic acid , secondary amino compound , furopyran .


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


The molecule <smiles>CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2</smiles> is the N-substituted diamine that is 1,4-phenylenediamine substituted at one N with an isopropyl group and at the other with a phenyl group. It has a role as an antioxidant and an allergen.


The molecule <smiles>N(C(C(C(NCCN(CC(NCCN)=O)CC(NCCN)=O)=O)CCOCCOCCN=[N+]=[N-])=O)CCN(CC(NCCN)=O)CC(NCCN)=O</smiles> <smiles>N(C(C(C(NCCN(CC(NCCN)=O)CC(NCCN)=O)=O)CCOCCOCCN=[N+]=[N-])=O)CCN(CC(NCCN)=O)CC(NCCN)=O</smiles> is A dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl branch and with a 2-[2-(2-azidoethoxy)ethoxy]ethyl substituent at C-2. It is also related to or classified as dendrimer macromolecule .


The molecule <smiles>C1=CC(=C(C=C1/C=C/C(O[C@@H]2[C@H](O)C[C@](C[C@H]2O)(C(OC)=O)O)=O)O)O</smiles> <smiles>C1=CC(=C(C=C1/C=C/C(O[C@@H]2[C@H](O)C[C@](C[C@H]2O)(C(OC)=O)O)=O)O)O</smiles> is 4-O-E-caffeoylquinic acid methyl ester. Its functional parent is 4-O-trans-caffeoylquinic acid . It is also related to or classified as quinic acid .


The molecule <smiles>C[C@H]1[C@@]2(O1)CC(=C)[C@@](C(=O)OCC3=CC[N+]4([C@H]3[C@@H](CC4)OC2=O)[O-])(C)O</smiles> is a pyrrolizine alkaloid that is jacozine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a spiro-epoxide, a tertiary alcohol and a tertiary amine oxide. It derives from a jacozine.


The molecule <smiles>C(=C\C/C=C\C/C=C\CCCCCC([O-])=O)\C/C=C\CCCCC</smiles> <smiles>C(=C\C/C=C\C/C=C\CCCCCC([O-])=O)\C/C=C\CCCCC</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of all-cis-docosa-7,10,13,16-tetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative  . It is also related to or classified as docosatetraenoate  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as polyunsaturated fatty acid anion .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCCCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCCCC=CCC=CCC</smiles> is (2E,8Z,11Z)-tetradecatrienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>[H+].[Cl-].COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC</smiles> <smiles>[H+].[Cl-].COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC</smiles> is the hydrochloride salt of erlotinib. It has the role of antineoplastic agent . It has the role of protein kinase inhibitor .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as hydrochloride .


The molecule <smiles>CS(O)(=O)=O.CS(O)(=O)=O.Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1</smiles> <smiles>CS(O)(=O)=O.CS(O)(=O)=O.Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1</smiles> is the dimethanesulfonate salt of almitrine. It has the role of central nervous system stimulant . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-42004. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=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)(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino heptasaccharide consisting of a beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc tetrasaccharide backbone, to the galactosyl residue distal to the reducing end is (1->4)-linked a beta-DGlcNAc residue, while Neu5Ac residues are linked to this same galactosyl residue and the GlcNAc residue via (2->3) and (2->6) glycosidic linkages respectively. An antigen for the monoclonal antibody RM2, it is used as a histological marker for prostate cancer. It is also related to or classified as neuraminic acids , amino heptasaccharide .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is GDP-6-deoxy-alpha-D-talose. It is a conjugate acid of GDP-6-deoxy-alpha-D-talose(2-) . It is also related to or classified as GDP-hexose  .


The molecule <smiles>OC(=O)[C@H](CS(O)(=O)=O)OP(O)(O)=O</smiles> <smiles>OC(=O)[C@H](CS(O)(=O)=O)OP(O)(O)=O</smiles> is (2R)-O-phospho-3-sulfolactic acid. Its functional parent is rac-lactic acid . It is a conjugate acid of (2R)-2-O-phosphonato-3-sulfonatolactate(4-) . It is also related to or classified as carboxyalkyl phosphate , carboxyalkanesulfonic acid .


The molecule <smiles>CNC(=O)[C@@]1(C(=O)C2=C(C3=C(C4=CC=CC=C4N31)OC)NC5=C2C=C(C=C5)Cl)O</smiles> is an organic heteropentacyclic compound that is cladoniamide E in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heteropentacyclic compound, an organochlorine compound, a tertiary alcohol and a secondary carboxamide.


The molecule <smiles>CC/C=C\\C[C@@H]1[C@@H](CCC1=O)CCCCCCCC(=O)O</smiles> is a carbocyclic fatty acid that is octanoic (caprylic) acid substituted at position 8 by a 3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl group (the 1R,2R-diastereomer). It is a carbocyclic fatty acid, an oxo fatty acid and a monounsaturated fatty acid. It derives from an octanoic acid. It is a conjugate acid of an 8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 36:0 in which the acyl groups at positions 1 and 2 are tetradecanoyl and docosanoyl respectively. It is a phosphatidylcholine 36:0 and a tetradecanoate ester. It derives from a docosanoic acid.


The molecule <smiles>O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO</smiles> <smiles>O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO</smiles> is A tetrasaccharide that is beta-lactose in which the hydroxy groups at the 3 and 2' positions have each been glycosylated by an alpha-L-fucosyl group. Its functional parent is beta-lactose . Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-Glcp . It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp  . It is also related to or classified as tetrasaccharide  .


The molecule <smiles>CC/C=C\\C/C=C\\[C@@H](/C=C\\CCCCCCCC(=O)O)OO</smiles> is a hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 11 of (9Z,12Z,15Z)-octadecatrienoic acid by a hydroperoxy group (the 11R-stereoisomer). It derives from an alpha-linolenic acid. It is a conjugate acid of a (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate.


The molecule <smiles>COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O</smiles> is a flavonolignan isolated from Silybum marianum and has been shown to exhibit inhibitory activities against lipoxygenase and prostaglandin synthetase. It has a role as a radical scavenger, a lipoxygenase inhibitor, a prostaglandin antagonist and a metabolite. It is a flavonolignan, a member of 1-benzofurans, a polyphenol, an aromatic ether and a secondary alpha-hydroxy ketone.


The molecule <smiles>O=C(O)[C@H]1N=C(C=2NC3=C(C2C1)NC([C@](O)(C(=O)C)C)=C3)C</smiles> <smiles>O=C(O)[C@H]1N=C(C=2NC3=C(C2C1)NC([C@](O)(C(=O)C)C)=C3)C</smiles> is Subtipyrroline B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=C)C(CC1=C2C(=C(C3=C1OC4=C(C3=O)C=C(C=C4)O)O)C=CC(O2)(C)C)OO</smiles> is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by a 2-hydroperoxy-3-methylbut-3-en-1-yl moiety at position 12, hydroxy groups at positions 5 and 8 and geminal methyl groups at position 2. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, a member of pyranoxanthones and a peroxol.


The molecule <smiles>C1=CC(=C(C=C1CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O</smiles> is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 2, 4, 6, 3' and 4' respectively. It has been isolated from Alphitonia excelsa. It has a role as a plant metabolite. It derives from an aurone.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O)O</smiles> is a glucotriose that is alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranoside in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranoside. An unusual trisaccharide abundant in the silverleaf whitefly, Bemisia argentifolii. It is a glucotriose and a glycosyl glycoside derivative.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O)CO)O)O)O)O)O)O)O</smiles> is a xylose phosphate that is 3-O-(6-O-phosphono-alpha-D-mannopyranosyl)-alpha-D-mannopyranose in which the dihydrogen phosphate group is condensed with the anomeric hydroxy group of alpha-D-xylose. It is a conjugate acid of a 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose(1-).


The molecule <smiles>Oc1c(O)c(=O)c1=O</smiles> <smiles>Oc1c(O)c(=O)c1=O</smiles> is A carbon oxoacid that consists of 1,2-diketocyclobut-3-ene bearing two enolic hydroxy substituents at positions 3 and 4. It has the role of metabolite . It is a conjugate acid of hydrogensquarate . It is also related to or classified as carbon oxoacid , alicyclic ketone .


The molecule <smiles>CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a trans-2,3-didehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans-oct-2-enoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-), a medium-chain fatty acyl-CoA(4-) and a 4-saturated trans-2-enoyl-CoA(4-). It is a conjugate base of a trans-oct-2-enoyl-CoA.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O)O</smiles> is a linear amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O</smiles> <smiles>CC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion that is the  conjugate base of 2-methylcitric acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@@H]4[C@@]1(C5=CC(=O)[C@H]([C@@]5(CC4)C)[C@@H]6CC(=O)OC6)C)C)O)OC(=O)C)C</smiles> is a limonoid found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a butan-4-olide, a limonoid, a pentacyclic triterpenoid and a secondary alcohol. It derives from a tiglic acid.


The molecule <smiles>[NH3+][C@@H]1CONC1=O</smiles> <smiles>[NH3+][C@@H]1CONC1=O</smiles> is an organic cation that is the conjugate acid of D-cycloserine, obtained by protonation of the amino group. It is a conjugate acid of D-cycloserine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O1[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]3[C@H](O)[C@H](OC(O)[C@@H]3O)CO)CO</smiles> <smiles>O1[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]3[C@H](O)[C@H](OC(O)[C@@H]3O)CO)CO</smiles> is A glucotriose consisting of two molecules of alpha-D-glucopyranose and a D-glucopyranose moiety joined together in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is alpha-maltose . Its functional parent is nigerose . It is also related to or classified as glucotriose .


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)CC(C)C</smiles> is an N-acyl-L-alanine resulting from the formal condensation of carboxy group of isovaleric acid with the amino group of L-alanine. It has a role as a human blood serum metabolite. It derives from an isovaleric acid.


The molecule <smiles>CCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4s3)c(=O)oc2c1</smiles> <smiles>CCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4s3)c(=O)oc2c1</smiles> is 3-(benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile. It has the role of fluorochrome . It is also related to or classified as benzothiazoles , 7-aminocoumarins .


The molecule <smiles>C1=CC(=CC=C1/C=C\\C(=O)O[C@@H]([C@H](C(=O)O)O)C(=O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of cis-coumaric acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It derives from a meso-tartaric acid and a cis-4-coumaric acid.


The molecule <smiles>C1=C(OC(=C1)C(=O)[O-])C=O</smiles> is a furancarboxylate that is the conjugate base of 5-formyl-2-furoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a furancarboxylate and an aldehydic acid anion. It is a conjugate base of a 5-formyl-2-furoic acid.


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)N</smiles> is a dipeptide formed from L-phenylalanine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a L-tyrosine.


The molecule <smiles>COC1=CC(=O)C(=C(C1=O)CCCCCCC/C=C\\C/C=C\\CC=C)O</smiles> is a member of the family of benzoquinones, sorgoleone is 2-hydroxy-5-methoxy-1,4-benzoquinone in which the hydrogen at position 3 is substituted by a (4Z,7Z)-pentadeca-1,4,7-trien-15-yl group. It is a conjugate acid of a sorgoleone(1-).


The molecule <smiles>[N+]([O-])(=O)C1=C2C(=C3C(=C1)C(OC)=CC=C3)C=4OCOC4C=C2C(O[C@@H]5CC(=CCCC(=CCCC(=C5)C([H])=O)C)C)=O</smiles> <smiles>[N+]([O-])(=O)C1=C2C(=C3C(=C1)C(OC)=CC=C3)C=4OCOC4C=C2C(O[C@@H]5CC(=CCCC(=CCCC(=C5)C([H])=O)C)C)=O</smiles> is A sesquiterpenoid obtained by formal condensation of the carboxy group of aristolochic acid with the hydroxy group of (1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-ol. It has the role of plant metabolite . Its functional parent is aristolochic acid A .     It is also related to or classified as macrocycle  . It is also related to or classified as enal  . It is also related to or classified as sesquiterpenoid , aromatic ether , C-nitro compound , organic heterotetracyclic compound , cyclic acetal , aromatic ester .


The molecule <smiles>C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N</smiles> is a 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that has R configuration at the chiral centre. The active enantiomer, it acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer (NSCLC) It has a role as an antineoplastic agent, a biomarker and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is an enantiomer of an ent-crizotinib.


The molecule <smiles>CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine compound having hexanoyl as the acyl substituent. It has a role as a human metabolite. It is an O-acylcarnitine and a hexanoate ester.


The molecule <smiles>O[As](=O)([O-])[O-]</smiles> is an arsenate ion resulting from the removal of two protons from arsenic acid. It is a conjugate base of an arsenate(1-). It is a conjugate acid of an arsenate(3-).


The molecule <smiles>CC/C=C\\C[C@H]([C@H](C=CC=CC=CC/C=C\\C/C=C\\CCC(=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of 16(S)-glutathionyl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of a 16(S)-glutathionyl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain fatty acid comprising of 29 carbon atoms. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a prostaglandin A1.


The molecule <smiles>[NH3+][C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is dizwitterionic form of meso-2,6-diaminopimelic acid arising from migration of protons from both carboxy groups to the amino groups; major species at pH 7.3. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of meso-2,6-diaminopimelate(2-) . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC(=O)C1=C(C(=C(C=C1O)O)C(=O)C)[O-]</smiles> is a phenolate anion that is the conjugate base of 2,4-diacetylphloroglucinol, obtained by deprotonation of one of the two hydroxy groups at position 1 and 5. Major microspecies at pH 7.3. It has a role as an antifungal agent. It is a conjugate base of a 2,4-diacetylphloroglucinol.


The molecule <smiles>CCNC1=NC(=NC(=N1)SC)NC(C)(C)C</smiles> is a methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by a tert-butylamino and an ethylamino group at positions 2 and 4 respectively. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a methylthio-1,3,5-triazine and a diamino-1,3,5-triazine.


The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)C</smiles> is an organonitrogen heterocyclic compound that is aconitane bearing hydroxy groups at the 1alpha, 8, and 14alpha positions and substituted at on the nitrogen and at positions 4 and 16beta by ethyl, methyl, and methoxy groups, respectively. It has a role as a phytotoxin. It is a tertiary amino compound, a tertiary alcohol, a secondary alcohol, an alkaloid, an organonitrogen heterocyclic compound and a bridged compound. It derives from a hydride of an aconitane.


The molecule <smiles>Cc1c(CC(O)=O)c(=O)oc2c(F)c(O)c(F)cc12</smiles> <smiles>Cc1c(CC(O)=O)c(=O)oc2c(F)c(O)c(F)cc12</smiles> is (6,8-difluoro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid. Its functional parent is 6,8-difluoro-7-hydroxy-4-methylcoumarin . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C[C@@H]1[C@H]2[C@@H](CC3=C1[C@@H](C[C@@]4([C@H]3C[C@]5([C@H]4CC[C@@H]6C(=C5)C=CC(=O)OC6(C)C)O)C)O)C=C(C(=O)O2)C</smiles> is a hexacyclic triterpenoid isolated from the leaves and stems of Kadsura longipedunculata and has been found to exhibit cytotoxicity aganist human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a hexacyclic triterpenoid, a terpene lactone, a tertiary alcohol and a secondary alcohol.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a trisaccharide consisting of two beta-D-glucopyranose residues and a beta-D-galactopyranose residue joined in sequence by (1->4) glycosidic bonds. It derives from a beta-cellobiose and a beta-D-galactose.


The molecule <smiles>C[C@H](C(O)=O)[C@](O)(CC(O)=O)C(O)=O</smiles> <smiles>C[C@H](C(O)=O)[C@](O)(CC(O)=O)C(O)=O</smiles> is (2R,3S)-2-methylcitric acid. It is a conjugate acid of (2R,3S)-2-methylcitrate(3-) . It is also related to or classified as 2-methylcitric acid  .


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)C(O)C4O)CO)C3)C=5C=C(OC)C(O)=C(O)C5)CO[C@@H]6OC([C@H](O)C(O)C6O)C</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)C(O)C4O)CO)C3)C=5C=C(OC)C(O)=C(O)C5)CO[C@@H]6OC([C@H](O)C(O)C6O)C</smiles> is Laricitrin 3-rutinoside-7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O</smiles> is a member of the class of glucocorticoids that is Delta(1)-progesterone substituted at positions 11beta and 17 by hydroxy groups, at position 6alpha by a methyl group and at position 9 by a fluoro group. Used for the treatment of corticosteroid-responsive inflammation of the palpebral and bulbar conjunctiva, cornea and anterior segment of the globe. It has a role as an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It derives from a Delta(1)-progesterone.


The molecule <smiles>CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1OP(O)(O)=O</smiles> <smiles>CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1OP(O)(O)=O</smiles> is 4-O-phosphohygromycin B. Its functional parent is hygromycin B .  It is also related to or classified as ortho ester  . It is also related to or classified as aminoglycoside phosphate .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)N</smiles> is a dipeptide formed L-leucine and L-valine residues. It has a role as a metabolite. It derives from a L-leucine and a L-valine.


The molecule <smiles>CC(CCCCCC/C=C\\CCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a long-chain fatty acid that is the 17-O-beta-D-glucoside of (9Z)-17-hydroxyoctadec-9-enoic acid. It is a beta-D-glucoside, a long-chain fatty acid and a monounsaturated fatty acid. It derives from a (9Z)-17-hydroxyoctadec-9-enoic acid. It is a conjugate acid of a (9Z)-17-hydroxyoctadec-9-enoate 17-O-beta-D-glucoside.


The molecule <smiles>CSCCCC(C(=O)[O-])N</smiles> is the alpha-amino-acid anion that is the conjugate base of homomethionine obtained by deprotonation of the carboxy group. It is an alpha-amino-acid anion and a sulfur-containing amino-acid anion. It is a conjugate base of a homomethionine.


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


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-leucine, L-aspartic acid and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-aspartic acid and a glycine.


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)N)O</smiles> is an optically active form of tyrosine having L-configuration. It has a role as an EC 1.3.1.43 (arogenate dehydrogenase) inhibitor, a nutraceutical, a micronutrient and a fundamental metabolite. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a tyrosine and a L-alpha-amino acid. It derives from a L-tyrosinal. It is a conjugate base of a L-tyrosinium. It is a conjugate acid of a L-tyrosinate(1-). It is an enantiomer of a D-tyrosine. It is a tautomer of a L-tyrosine zwitterion.


The molecule <smiles>COC1=CC(=CC(=C1OC(=O)[C@H](CC(=O)[O-])O)OC)/C=C/C(=O)[O-]</smiles> is dicarboxylate anion of sinapic acid (S)-malate ester It is a conjugate base of a sinapic acid (S)-malate ester.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=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 obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodocosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It derives from a 3-oxodocosanoic acid. It is a conjugate acid of a 3-oxodocosanoyl-CoA(4-).


The molecule <smiles>O1[C@@H](O)[C@@H](C(=O)C=2C1=CC(O)=CC2O)C3=CC=C(OC)C=C3</smiles> <smiles>O1[C@@H](O)[C@@H](C(=O)C=2C1=CC(O)=CC2O)C3=CC=C(OC)C=C3</smiles> is A hydroxyisoflavanone bearing three hydroxy substituents at positions 2, 5 and 7 in addition to a methoxy substituent at position 4'. It has the role of plant metabolite . It is also related to or classified as lactol  . It is also related to or classified as hydroxyisoflavanone , methoxyisoflavanone .


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1</smiles> is the (+)-enantiomer of catechin and a polyphenolic antioxidant plant metabolite. It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as catechin  .


The molecule <smiles>C(OCCl)Cl</smiles> is an ether that is dimethyl ether in which one of the hydrogens attached to each of the methyl group has replaced by a chlorine. It has a role as a carcinogenic agent and an alkylating agent. It is an ether and an organochlorine compound.


The molecule <smiles>CC1=C/C(=C(\\C2=CC=C(C=C2)N)/C3=CC(=C(C=C3)N)C)/C=CC1=N</smiles> is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-amino-3-methylphenyl groups. The hydrochloride salt is the histological dye 'magenta II'. It has a role as a histological dye and a fluorochrome. It is an imine and a substituted aniline. It is a conjugate base of a magenta II(1+).


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)[NH3+]</smiles> is a dTDP-4-amino-4,6-dideoxy-D-glucose(1-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-amino-4,6-dideoxy-alpha-D-glucose.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\\CO)/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@](C)(CC/C=C(\\C)/C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@](C)(CC/C=C(\\CO)/C(=O)O[C@H]4C[C@@]5([C@@H](C[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)[C@@H]5CC4(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)C)O)O)C=C)O)O)O</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 a role as an antineoplastic agent and a plant metabolite. It derives from an acacic acid.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O</smiles> is a dTDP-6-deoxy-L-talose in which the anomeric centre of the pyranose fragment has beta-configuration. It is a conjugate acid of a dTDP-6-deoxy-beta-L-talose(2-).


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is nuatigenin 3-beta-D-glucopyranoside. Its functional parent is nuatigenin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as steroid saponin , monosaccharide derivative .


The molecule <smiles>CN(C)CCNC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12</smiles> <smiles>CN(C)CCNC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12</smiles> is HCK-123 dye. It has the role of fluorochrome . It is also related to or classified as benzoxadiazole .


The molecule <smiles>CC(=CCC/C(=C/COC(=O)CC(=O)C)/C)C</smiles> is a monoterpenoid that is the carboxylic ester obtained by the formal condensation of geraniol with acetoacetic acid. It has a role as a human blood serum metabolite. It is a monoterpenoid and a carboxylic ester. It derives from a geraniol and an acetoacetic acid.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCC/C=C\\CCCC(=O)O</smiles> is an icosatrienoic acid in which the three double bonds have Z configuration and are located at positions 5, 11 and 14. It has a role as a plant metabolite and an anti-inflammatory agent. It is a conjugate acid of a (5Z,11Z,14Z)-icosatrienoate.


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


The molecule <smiles>C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 7 and 4' and a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a C-glycosyl compound and a hydroxyisoflavone. It derives from an isoflavone.


The molecule <smiles>C([C@H]([C@@H]([C@H]([C@@H](CO)O)O)O)O)O</smiles> is the D-enantiomer of iditol. It has a role as a fungal metabolite. It is an enantiomer of a L-iditol.


The molecule <smiles>C1=CC=C(C=C1)C(=O)N[C@H](CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]</smiles> is the 4-nitroanilide of N-benzoyl-D-arginine. It is a C-nitro compound, a secondary carboxamide and a member of N-benzoyl-D-arginines. It is a conjugate base of a N-benzoyl-D-argininium-4-nitroanilide(1+).


The molecule <smiles>CC1=C(CC[C@]2([C@H]1CCC3=C2C=CC(=C3)C(C)C)C)C(=O)O</smiles> is an abietane diterpenoid with formula C20H26O2, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, an alpha,beta-unsaturated monocarboxylic acid and a tricyclic diterpenoid.


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


The molecule <smiles>CNC(=N[N+](=O)[O-])NCC1=CN=C(S1)Cl</smiles> is an N-nitro compound consisting of 2-nitroguanidine having a (2-chloro-1,3-thiazol-5-yl)methyl group at position 1 and a methyl group at position 3. It has a role as a nicotinic acetylcholine receptor agonist, a neonicotinoid insectide, an environmental contaminant and a xenobiotic. It is a 2-nitroguanidine derivative, a member of 1,3-thiazoles and an organochlorine compound. It derives from a 2-nitroguanidine and a 2-chlorothiazole.


The molecule <smiles>CC1CCC(C(C1)O)C(C)(C)O</smiles> is a p-menthane monoterpenoid in which p-menthane carries hydroxy groups at C-3 and C-8. It derives from a hydride of a p-menthane.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O</smiles> is a cardiolipin in which the phosphatidyl acyl groups at positions 1, 1' and 2 are specified as linoleoyl, while that at position 2' is specified as oleoyl. It derives from a linoleic acid and an oleic acid. It is a conjugate acid of a 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin(2-).


The molecule <smiles>C1C(OC(=N1)C2=CC3=CC(=C(C=C3O2)N(CC(=O)[O-])CC(=O)[O-])OCCOC4=CC=CC=C4N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+].[K+].[K+]</smiles> is a member of 1,3-oxazoles and an organic potassium salt. It has a role as a fluorochrome. It contains a fura-2(5-).


The molecule <smiles>O1[C@@H]([C@@]2([C@](C1)(C(OC2)=O)[H])[H])C3=CC(OC)=C(O)C=C3</smiles> <smiles>O1[C@@H]([C@@]2([C@](C1)(C(OC2)=O)[H])[H])C3=CC(OC)=C(O)C=C3</smiles> is A lignan that is tetrahydro-1H,3H-furo[3,4-c]furan-1-one carrying a 4-hydroxy-3-methoxyphenyl substituent at position 4. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as lignan  . It is also related to or classified as gamma-lactone  . It is also related to or classified as furofuran .


The molecule <smiles>COc1ccc(c(O)c1OC)-c1c(C)c(nc(c1N)-c1ccc2C(=O)C(OC)=C(N)C(=O)c2n1)C(O)=O</smiles> <smiles>COc1ccc(c(O)c1OC)-c1c(C)c(nc(c1N)-c1ccc2C(=O)C(OC)=C(N)C(=O)c2n1)C(O)=O</smiles> is complex cytotoxic antibiotic obtained from Streptomyces flocculus or S. rufochronmogenus. It is used in advanced carcinoma and causes leukopenia. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It is also related to or classified as quinolone , pyridines .


The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)OC)O</smiles> is a pentacyclic triterpenoid that is the 23-monomethyl ester of gypsogenic acid. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a hydroxy carboxylic acid, a pentacyclic triterpenoid and a carboxylic ester. It derives from a gypsogenic acid. It derives from a hydride of an oleanane.


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O)O</smiles> is the monocarboxylic acid anion obtained by removal of a proton from the carboxy groups of (2xi)-D-gluco-heptonic acid. It is a monocarboxylic acid anion and a carbohydrate acid anion. It is a conjugate base of a (2xi)-D-gluco-heptonic acid.


The molecule <smiles>CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It has a role as a histological dye. It contains a 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate.


The molecule <smiles>CCCCCCCCCCC(=O)O</smiles> is a straight-chain, eleven-carbon saturated medium-chain fatty acid found in body fluids; the most fungitoxic of the C7:0 - C18:0 fatty acid series. It has a role as a human metabolite and an antifungal agent. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an undecanoate. It derives from a hydride of an undecane.


The molecule <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@H](CC4=CC=CC=C4)NC3=O)C)=CC=C1</smiles> <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@H](CC4=CC=CC=C4)NC3=O)C)=CC=C1</smiles> is Thaxtomin C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[N+](C)([11CH3])CCO.[Cl-]</smiles> is a quaternary ammonium salt that is the chloride salt of (11)C-choline. An intravenous radioactive diagnostic agent used as a tracer during positron emission tomography scans to help detect sites of recurrent prostate cancer. It has a role as a radioactive tracer, a radioactive imaging agent and a diagnostic agent. It is a chloride salt, a quaternary ammonium salt and an (11)C-modified compound. It contains an (11)C-choline.


The molecule <smiles>CC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of resolvin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion. It is a conjugate base of a resolvin E2.