The molecule <smiles>[K+].[O-]S(=O)(=O)CCN1CCOCC1</smiles> <smiles>[K+].[O-]S(=O)(=O)CCN1CCOCC1</smiles> is the organic potassium salt that is the potassium salt of 2-(N-morpholino)ethanesulfonic acid. It is also related to or classified as organic potassium salt .


The molecule <smiles>O1B(O[B-]2(OB(O[B-]1(O[H])O2)O[H])O[H])O[H].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O</smiles> <smiles>O1B(O[B-]2(OB(O[B-]1(O[H])O2)O[H])O[H])O[H].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O</smiles> is A hydrate that is the decahydrate form of disodium tetraborate. It has the role of buffer .  It is also related to or classified as mineral  . It is also related to or classified as hydrate .


The molecule <smiles>CCOC1CCC(=O)O1</smiles> is a butan-4-olide that is gamma-butyrolactone substituted by an ethoxy group at position 5. It has a role as a metabolite. It derives from a gamma-butyrolactone.


The molecule <smiles>CC[NH3+].CC([O-])=O</smiles> <smiles>CC[NH3+].CC([O-])=O</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of acetic acid and ethylamine. It is also related to or classified as organoammonium salt .


The molecule <smiles>C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2</smiles> is a benzyl ester resulting from the formal condensation of the carboxy group of nicotinic acid with benzyl alcohol. It has been used as a rubefacient. It has a role as a vasodilator agent. It derives from a nicotinic acid.


The molecule <smiles>C1=CC(=C(C(=C1Cl)CC(=O)[O-])Cl)Cl.[Na+]</smiles> is an organic sodium salt comprising equimolar amounts of chlorfenac(1-) anions and sodium cations. An obsolete herbicide. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a chlorfenac(1-).


The molecule <smiles>OP(O)(O)=O.NC(CO)(CO)CO</smiles> <smiles>OP(O)(O)=O.NC(CO)(CO)CO</smiles> is A phosphate salt resulting from the reaction of equimolar amounts of tris and phosphoric acid. It has the role of buffer . It is also related to or classified as phosphate salt .


The molecule <smiles>[Na+].[Na+].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2</smiles> <smiles>[Na+].[Na+].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2</smiles> is disodium tetraborate.  It is also related to or classified as mineral  . It is also related to or classified as inorganic sodium salt .


The molecule <smiles>O=C1O[C@](N(O)N=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> <smiles>O=C1O[C@](N(O)N=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> is Conflamide I. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O(CCCCCCC(/C=C\CCCCC)C)C(=O)C</smiles> <smiles>O(CCCCCCC(/C=C\CCCCC)C)C(=O)C</smiles> is an acetate ester derived from (8Z)-7-methyl-8-tetradecen-1-ol. It is also related to or classified as acetate ester  .


The molecule <smiles>C[C@H]1C=CC(=O)O[C@H]1/C=C/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C</smiles> is a leptomycin having all-trans double bonds and a seventh methyl substituent at position 17. It has a role as an antifungal agent and a bacterial metabolite. It is a leptomycin and a hydroxy polyunsaturated fatty acid. It derives from a tetracosanoic acid.


The molecule <smiles>[NH3+]CCO.[O-][N+]([O-])=O</smiles> <smiles>[NH3+]CCO.[O-][N+]([O-])=O</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethanolamine. It has the role of protic solvent . It is also related to or classified as organoammonium salt , ionic liquid .


The molecule <smiles>CC1=CC(=CC(=C1)OC2=NC=CC(=N2)C3=C(N=CN3C4CCNCC4)C5=CC=C(C=C5)F)C</smiles> is a piperidinylimidazole that is 1H-imidazole carrying a piperidin-4-yl group, 4-fluorophenyl group and a 2-(3,5-dimethylphenoxy)pyrimidin-4-yl group at positions 1, 4 and 5 respectively. It is a potent inhibitor of p38alpha mitogen-activated protein kinase and BRD4. It has a role as a bromodomain-containing protein 4 inhibitor and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of monofluorobenzenes, an aryloxypyrimidine and a piperidinylimidazole.


The molecule <smiles>C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=CC6=C(C=C5)C=C(C=C6)C(=O)O)O</smiles> is a naphthoic acid that is 6-phenylnaphthylene-2-carboxyic acid in which the phenyl substituent has been substituted at positions 3 and 4 by adamant-1-yl and hydroxy groups, respectively. It acts as a selective agonist of retinoic acid receptor (RAR)gamma and induces cell cycle arrest and apoptosis in various cancer cells. It has a role as an apoptosis inducer and a retinoic acid receptor gamma agonist. It is a member of adamantanes, a monocarboxylic acid, a naphthoic acid and a member of phenols.


The molecule <smiles>OC(CC(O)=O)=C</smiles> <smiles>OC(CC(O)=O)=C</smiles> is A 3-hydroxymonocarboxylic acid that is the 3-hydroxy derivative of 3-butenoic acid. It is also related to or classified as 3-hydroxymonocarboxylic acid  . It is also related to or classified as enol  .


The molecule <smiles>CCCCCCCCCCCO</smiles> is a fatty alcohol that is undecane substituted by a hydroxy group at position 1. It has a role as a metabolite. It is a fatty alcohol and a primary alcohol.


The molecule <smiles>[O-][N+]([O-])=O.OCC[NH2+]CCO</smiles> <smiles>[O-][N+]([O-])=O.OCC[NH2+]CCO</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and diethanolamine. It has the role of protic solvent . It is also related to or classified as organoammonium salt , ionic liquid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, beta-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-lactose.


The molecule <smiles>CN(C)CCO[C@@H](C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=C\\C(=O)O)\\C(=O)O</smiles> is the maleic acid salt of (S)-carbinoxamine. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antiparkinson drug. It contains a (S)-carbinoxamine.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)N)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)C)O[C@@H]5[C@H](O[C@H]([C@H]([C@H]5O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)N)O[C@@H]8[C@H](O[C@@H]([C@H]([C@H]8O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@@H]1[C@@H](C[C@@](O[C@@H]1[C@@H](CO)O)(C(=O)O)O)O)CO)CO)NC(=O)C)NC(=O)C)O)NC(=O)C)O)O)O)NC=O</smiles> is an amino oligosaccharide that is a branched decasaccharide derivative comprised of a mannose residue to which is linked an N-acetylgalactosaminyl residue at O-2, a glucosyl residue at O-3 and a beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc tetrasaccharide chain at O-4, all linked to an [alpha-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo branched trisaccharide unit. It is an amino oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CC(CCC(C)C)=NO</smiles> <smiles>CC(CCC(C)C)=NO</smiles> is A ketoxime derived from 5-methylhexan-2-one. Its functional parent is 5-methyl-2-hexanone . It is also related to or classified as ketoxime  .


The molecule <smiles>O=C(O)[C@H](CC1=CC=CC=C1)CC(=O)[C@H](C(=O)[C@@H](N=C(N)N)CCCN=C(N)N)CC2=CC=CC=C2</smiles> <smiles>O=C(O)[C@H](CC1=CC=CC=C1)CC(=O)[C@H](C(=O)[C@@H](N=C(N)N)CCCN=C(N)N)CC2=CC=CC=C2</smiles> is Ketomemicin B4. It is also related to or classified as benzenes , organic amino compound .


The molecule <smiles>OC(=O)\C=C\CN\C=C1\N=C(OC1=O)c1ccccc1</smiles> <smiles>OC(=O)\C=C\CN\C=C1\N=C(OC1=O)c1ccccc1</smiles> is A monocarboxylic acid that is but-2-enoic acid in which one of the hydrogens at position 4 is substituted by a [(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino moiety.   It is also related to or classified as enamine  . It is also related to or classified as monocarboxylic acid , 1,3-oxazoles .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)C)O</smiles> is a N-acylsphingosine 1-phosphate in which the N-acyl group is specified as acetyl. It derives from a N-acetylsphingosine. It is a conjugate acid of a N-acetylsphingosine 1-phosphate(2-).


The molecule <smiles>C1C(CN=C1C(=O)O)O</smiles> is a 1-pyrrolinecarboxylic acid having a hydroxy substituent at the 4-position. It has a role as a mouse metabolite. It is a dehydroamino acid and a 1-pyrrolinecarboxylic acid. It is a conjugate acid of a 4-hydroxy-1-pyrroline-2-carboxylate.


The molecule <smiles>S([C@@H]1NC(=O)/C(=C/C2=CC=C(OCC=C(C)C)C=C2)/NC1=O)C</smiles> <smiles>S([C@@H]1NC(=O)/C(=C/C2=CC=C(OCC=C(C)C)C=C2)/NC1=O)C</smiles> is SCH-56396. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC=C(C=C1)NC=C2C(=O)N(C(=S)S2)CC(=O)O</smiles> <smiles>C1=CC=C(C=C1)NC=C2C(=O)N(C(=S)S2)CC(=O)O</smiles> is 2-[5-(anilinomethylidene)-4-oxo-2-sulfanylidene-3-thiazolidinyl]acetic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)CCCC(C)CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CC(C)CCCC(C)CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine compound having 4,8-dimethylnonanoyl as the acyl substituent. Its functional parent is carnitine . It is also related to or classified as O-(dimethylnonanoyl)carnitine  . It is also related to or classified as carboxylic ester  . It is also related to or classified as ammonium betaine .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#37. It derives from an oscr#37. It is a conjugate acid of an oscr#37-CoA(4-).


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@H](CCC/C=C\CCCCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@H](CCC/C=C\CCCCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (3S)-hydroxy-(7Z)-octadec-7-enoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](C(O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)OC[C@H]([C@@H]([C@@H]([C@H](CO)NC(=O)C)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)OC5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)NC(=O)C)O)O)CO)OC6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)O</smiles> is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with two[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc] moieties attached via (1->3)- and (1->6)-linkages. It has a role as a carbohydrate allergen.


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1cc(O)cc(O)c1</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1cc(O)cc(O)c1</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3,5-dihydroxyphenylacetyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C=C1CC[C@@]2([H])[C@]1(C)[C@@]3(CC(C)(C)C[C@]3([H])C2)[H]</smiles> <smiles>C=C1CC[C@@]2([H])[C@]1(C)[C@@]3(CC(C)(C)C[C@]3([H])C2)[H]</smiles> is A sesquiterpene produced by a sesquiterpene synthase from stereum hirsutum. It has the role of fungal metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as tricyclic hydrocarbon .


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO</smiles> is N-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C([C@H]([C@@H](C(=O)CO)O)O)O</smiles> is the D-enantiomer of xylulose. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an enantiomer of a L-xylulose.


The molecule <smiles>CCCCCCCCCCCCCC(=O)CC(=O)CCCC</smiles> is a beta-diketone that is icosane in which the methylene hydrogens at positions 5 and 7 have been replaced by oxo groups. It has a role as a mouse metabolite and a rat metabolite. It derives from a hydride of an icosane.


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C(O)=O</smiles> is an amino hexasaccharide comprising an iduronic acid residue, an acetylated galactosamine residue, sulfated on O-4, a glucuronic acid residue, and two galactose residues, linked to a xylose residue at the reducing end. It is an intermediate in the dermatan sulfate degradation pathway. It is also related to or classified as amino hexasaccharide .


The molecule <smiles>CN1[C@@H]2CCC[C@H]1CC(=O)C2</smiles> is an azabicycloalkane alkaloid that is 9-azabicyclo[3.3.1]nonane substituted by a methyl group at position 9 and an oxo group at position 3. It is found in pomegranate trees. It has a role as a plant metabolite. It is an alkaloid, a cyclic ketone, a tertiary amino compound and an azabicycloalkane.


The molecule <smiles>CCCCCC(=O)CC(=O)CC(=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>CCCCCC(=O)CC(=O)CC(=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 an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,5,7-trioxododecanoic acid. It is a conjugate acid of 3,5,7-trioxododecanoyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as medium-chain fatty acyl-CoA .


The molecule <smiles>C\\1=CC(=O)O/C1=C\\C(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxo-3-(5-oxofuran-2-ylidene)propanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2-oxo-3-(5-oxofuran-2-ylidene)propanoic acid.


The molecule <smiles>O[As]([O-])[O-]</smiles> <smiles>O[As]([O-])[O-]</smiles> is an arsenite ion resulting from the removal of a proton from two of the hydroxy groups of arsenous acid. It is a conjugate acid of arsenite(3-) . It is also related to or classified as arsenite ion , divalent inorganic anion .


The molecule <smiles>CC1=CC=CC=C1NC2=C(C(=CC(=N2)C)COC)C#N</smiles> <smiles>CC1=CC=CC=C1NC2=C(C(=CC(=N2)C)COC)C#N</smiles> is 4-(methoxymethyl)-6-methyl-2-(2-methylanilino)-3-pyridinecarbonitrile. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>O[C@@H](Cc1ccc(F)cc1)[C@H](c1ccc(cc1)C#N)n1cncn1</smiles> <smiles>O[C@@H](Cc1ccc(F)cc1)[C@H](c1ccc(cc1)C#N)n1cncn1</smiles> is A triazole that is benzonitrile substituted by a (1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. Its functional parent is benzonitrile . It is also related to or classified as secondary alcohol  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as triazoles .


The molecule <smiles>C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3</smiles> is a member of triazoles and a nitrile. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor.


The molecule <smiles>C1=CC(=CN=C1)C(=O)O</smiles> is a pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 3 is replaced by a carboxy group. It has a role as an antidote, an antilipemic drug, a vasodilator agent, a metabolite, a B vitamin, an EC 3.5.1.19 (nicotinamidase) inhibitor, an Escherichia coli metabolite and a mouse metabolite. It is a pyridinemonocarboxylic acid and a pyridine alkaloid. It is a conjugate acid of a nicotinate.


The molecule <smiles>OS(=O)S(O)=O</smiles> <smiles>OS(=O)S(O)=O</smiles> is dithionous acid. It is a conjugate acid of dithionite(1-) . It is also related to or classified as sulfur oxoacid .


The molecule <smiles>C1=CC=C2C(=C1)C=C(C(=N2)Cl)C=NNC3=CC=C(C=C3)C(=O)O</smiles> <smiles>C1=CC=C2C(=C1)C=C(C(=N2)Cl)C=NNC3=CC=C(C=C3)C(=O)O</smiles> is 4-[2-[(2-chloro-3-quinolinyl)methylidene]hydrazinyl]benzoic acid.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]2O)CO)O)O[C@@H]([C@@H]1O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]2O)CO)O)O[C@@H]([C@@H]1O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residu joined in sequence by (1->3) glycosidic bonds. Its functional parent is beta-D-Galp-(1->3)-beta-D-GlcpNAc . Its functional parent is alpha-D-GalpNAc-(1->3)-beta-D-Galp . It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CC(C)C[C@H](NC(=O)CCN)C(=O)N[C@@H](C)C(=O)NCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)CCN)C(=O)N[C@@H](C)C(=O)NCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O</smiles> is an oligopeptide composed of the tripeptide unit beta-alanyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-{3-[(L-tryptophylamino)methyl]benzoyl}-L-leucyl-L-threonyl-L-valine. It has the role of peptidomimetic . It is also related to or classified as oligopeptide  .


The molecule <smiles>CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC</smiles> is a member of the class of phenylureas that is N-methyl urea substituted by a methoxy group at position 1 and a 3,4-dichlorophenyl group at position 3. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a dichlorobenzene and a member of phenylureas. It derives from a N-methyl urea.


The molecule <smiles>O.O.O.O.O.O.O.[Fe+2].S([O-])([O-])(=O)=O.[NH4+].S([O-])([O-])(=O)=O.[NH4+]</smiles> <smiles>O.O.O.O.O.O.O.[Fe+2].S([O-])([O-])(=O)=O.[NH4+].S([O-])([O-])(=O)=O.[NH4+]</smiles> is A hydrate that is the heptahydrate form of ferrous ammonium sulfate. It is also related to or classified as hydrate .


The molecule <smiles>CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2</smiles> is the parent of the class of 2-acetamidofluorenes, being an ortho-fused polycyclic arene that consists of 9H-fluorene bearing an acetamido substituent at position 2. It is a carcinogenic and mutagenic derivative of fluorene. It has a role as an antimitotic, a carcinogenic agent, a mutagen and an epitope. It derives from a hydride of a fluorene.


The molecule <smiles>[NH4+].[NH4+].[Fe++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles> <smiles>[NH4+].[NH4+].[Fe++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles> is A compound of ammonium, iron and sulfate in which the ratio of ammonium to iron(2+) to sulfate ions is 2:1:2. It has the role of ferroptosis inducer . It is also related to or classified as iron molecular entity , ammonium salt , metal sulfate .


The molecule <smiles>C[C@H]1CC[C@@H]([C@@H]1C=O)[C@@H](C)C=O</smiles> is an iridodial that is (1R,2R)-2-[(2R)-1-oxopropan-2-yl]cyclopentanecarbaldehyde substituted by a methyl group at position 2 (2S-stereoisomer). It has a role as a plant metabolite.


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C)C(=O)NCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C)C(=O)NCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O</smiles> is an oligopeptide composed of the tripeptide unit L-alpha-glutamyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-{3-[(L-tryptophylamino)methyl]benzoyl}-L-leucyl-L-threonyl-L-valine. It has the role of peptidomimetic . It is also related to or classified as oligopeptide  .


The molecule <smiles>CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)Cl)N)Cl)O</smiles> is the ammonium ion that is the conjugate acid of clenbuterol, formed by protonation of the secondary amine nitrogen atom. It is a conjugate acid of a clenbuterol.


The molecule <smiles>C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O[C@H](C)[C@@H](C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)O[C@H](C)[C@@H](C6=CC(=C(C=C6)OC)OC)O)OC)C</smiles> is a lignan isolated from Saururus cernuus and Saururus chinensis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxybenzene, a member of benzodioxoles, a lignan, a member of oxolanes and a secondary alcohol.


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)[NH+](C)C</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)[NH+](C)C</smiles> is A sphingoid base(1+) that is the conjugate acid of N,N-dimethylsphingosine, obtained by protonation of the primary amino group; major species at pH 7.3. Its functional parent is sphingosine(1+) . It is a conjugate acid of N,N-dimethylsphingosine . It is also related to or classified as sphingoid base(1+)  .


The molecule <smiles>CCOC(=O)C1=C(C2=CC=CC=C2O1)NC(=O)CN3CCN(CC3)C</smiles> <smiles>CCOC(=O)C1=C(C2=CC=CC=C2O1)NC(=O)CN3CCN(CC3)C</smiles> is 3-[[2-(4-methyl-1-piperazinyl)-1-oxoethyl]amino]-2-benzofurancarboxylic acid ethyl ester. It is also related to or classified as amino acid amide .


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C)C(=O)NCCN(CC(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)C(=O)Cc1c[nH]c2ccccc12</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C)C(=O)NCCN(CC(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)C(=O)Cc1c[nH]c2ccccc12</smiles> is an oligopeptide composed of the tripeptide unit L-alpha-glutamyl-L-leucyl-L-alanyl which is attached via an amide bond to the amino terminus of the pseudopeptide fragment 3-({[N-(2-aminoethyl)-N-(indol-3-ylacetyl)glycyl]amino}methyl)benzoyl, which is in turn attached via an amide bond to the amino terminus of the tripeptide unit L-leucyl-L-threonyl-L-valine. It has the role of peptidomimetic . It is also related to or classified as oligopeptide  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid.


The molecule <smiles>Cc1cc(N)ccc1N</smiles> <smiles>Cc1cc(N)ccc1N</smiles> is A diamine in which the two amino groups are substituted into toluene at the 2- and 5-positions. It has the role of allergen . It is also related to or classified as diamine  .


The molecule <smiles>C(CCC(=O)[O-])CCO</smiles> is a hydroxy fatty acid anion and the conjugate base of 6-hydroxyhexanoic acid, formed by deprotonation of the carboxylic acid group. It is a medium-chain fatty acid anion and an omega-hydroxy fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 6-hydroxyhexanoic acid.


The molecule <smiles>C12C(C3(C1NC(NC3=O)=O)C)C(=NC(N2)=O)N</smiles> <smiles>C12C(C3(C1NC(NC3=O)=O)C)C(=NC(N2)=O)N</smiles> is A member of the class of cyclobutadipyrimidines that is 1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,4,7(3H)-trione carrying additional methyl and amino substituents at positions 4a and 5 respectively. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as cyclobutadipyrimidine .


The molecule <smiles>[B]</smiles> is a nonmetal atom, a boron group element atom and a metalloid atom. It has a role as a micronutrient.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C(O)=O</smiles> is an amino pentasaccharide comprising an N-acetylated galactosamine residue, sulfated on O-4, a glucuronic acid residue and two galactose residues, linked to a xylose residue at the reducing end. It is an intermediate in the chondroitin sulfate degradation pathway. It is also related to or classified as amino pentasaccharide .


The molecule <smiles>CC(=CCC1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C</smiles> is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at position 2 on the indole ring by a prenyl group. It is a dipeptide, a member of indoles, a pyrrolopyrazine and an indole alkaloid. It derives from a brevianamide F.


The molecule <smiles>CC1=CC(=NN=C1NCCN2CCOCC2)C3=CC=CC=C3</smiles> is a member of pyridazines, a secondary amine and a member of morpholines. It has a role as an antidepressant, a serotonin uptake inhibitor, a dopamine uptake inhibitor, a cholinergic drug and an antiparkinson drug.


The molecule <smiles>[H][C@]12CS[C@@H](CCCCC(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2</smiles> <smiles>[H][C@]12CS[C@@H](CCCCC(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2</smiles> is the organophosphate oxoanion that is the monoanion formed from biotinyl-5'-AMP by loss of a proton from the phospho group; major microspecies at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCC[C@H](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>CCCCCCCCCCCCC[C@H](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 an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxypalmitoyl-CoA; principal microspecies at pH 7.3. It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C</smiles> is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of heptanoic acid with the hydroxy group of all-trans-retinol. It derives from a heptanoic acid.


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCC</smiles> is an N-acylsphingosine consisting of sphing-4-enine bearing a hexanoyl group on nitrogen. Its functional parent is sphing-4-enine . It is also related to or classified as N-acylsphingosine  .


The molecule <smiles>CC(=O)NCCC1=CNC2=CC=CC=C21</smiles> is a tryptamine compound having an acetyl substituent attached to the side-chain amino function. It is a member of acetamides and a member of indoles. It derives from a tryptamine.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H]1O)C/C=C\\CCCC(=O)O)CC[C@H](CCC2=CC=CC=C2)O)O</smiles> is a prostaglandin Falpha that is an analogue of prostaglandin F2alpha in which the pentyl group has been replaced by 2-phenylethyl and where the the 13,14-double bond has undergone formal hydrogenation. Its isopropyl ester prodrug, latanoprost, is used in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an antiglaucoma drug, an antihypertensive agent and an EC 4.2.1.1 (carbonic anhydrase) inhibitor. It is a prostaglandins Falpha and a hydroxy monocarboxylic acid.


The molecule <smiles>O=C1O[C@](NN=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> <smiles>O=C1O[C@](NN=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> is Conflamide G. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCN</smiles> <smiles>CCCCCCCCCCCCCCCCCCN</smiles> is an 18-carbon primary aliphatic amine. It has the role of film-forming compound . It is also related to or classified as primary aliphatic amine  .


The molecule <smiles>C(CCN)C[C@@H](C(=O)O)N</smiles> is an L-alpha-amino acid; the L-isomer of lysine. It has a role as a micronutrient, a nutraceutical, an anticonvulsant, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a lysine and a L-alpha-amino acid. It is a conjugate base of a L-lysinium(1+). It is a conjugate acid of a L-lysinate. It is an enantiomer of a D-lysine. It is a tautomer of a L-lysine zwitterion.


The molecule <smiles>CCCCCc1cc(O)c(C\C=C(/C)CCC=C(C)C)c(O)c1C(O)=O</smiles> <smiles>CCCCCc1cc(O)c(C\C=C(/C)CCC=C(C)C)c(O)c1C(O)=O</smiles> is A dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a geranyl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. Its functional parent is olivetolic acid . It is a conjugate acid of cannabigerolate .  It is also related to or classified as diterpenoid  . It is also related to or classified as polyketide  . It is also related to or classified as dihydroxybenzoic acid , resorcinols , phytocannabinoid .


The molecule <smiles>C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N</smiles> is an iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions. It has a role as a mitogen. It is an iodothyronine, a 2-halophenol, an iodophenol, a tyrosine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a thyroxine zwitterion.


The molecule <smiles>CC(C)C[C@H](NC(=O)CCN)C(=O)N[C@@H](C)C(=O)NCCN(CC(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)C(=O)Cc1c[nH]c2ccccc12</smiles> <smiles>CC(C)C[C@H](NC(=O)CCN)C(=O)N[C@@H](C)C(=O)NCCN(CC(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)C(=O)Cc1c[nH]c2ccccc12</smiles> is an oligopeptide composed of the tripeptide unit beta-alanyl-L-leucyl-L-alanyl which is attached via an amide bond to the amino terminus of the pseudopeptide fragment 3-({[N-(2-aminoethyl)-N-(indol-3-ylacetyl)glycyl]amino}methyl)benzoyl, which is in turn attached via an amide bond to the amino terminus of the tripeptide unit L-leucyl-L-threonyl-L-valine. It has the role of peptidomimetic . It is also related to or classified as oligopeptide  .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#15, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#15.


The molecule <smiles>CCCCCc1cc(O)c(C\C=C(\C)CCC=C(C)C)c(O)c1C(O)=O</smiles> <smiles>CCCCCc1cc(O)c(C\C=C(\C)CCC=C(C)C)c(O)c1C(O)=O</smiles> is A dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a neryl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. Its functional parent is olivetolic acid . It is a conjugate acid of cannabinerolate .  It is also related to or classified as diterpenoid  . It is also related to or classified as polyketide  . It is also related to or classified as dihydroxybenzoic acid , resorcinols , phytocannabinoid .


The molecule <smiles>[Fe+3].[O-]P([O-])(=O)[O-]</smiles> <smiles>[Fe+3].[O-]P([O-])(=O)[O-]</smiles> is an inorganic phosphate having Fe(3+) as the counterion. It is also related to or classified as inorganic phosphate salt , inorganic phosphate , iron molecular entity .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN(C4=N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O</smiles> is a cyclic purine nucleotide that is synthesised from NAD+ by ADP-ribosyl cyclase; acts as an agonist at ryanodine receptors. It has a role as a ryanodine receptor agonist and a metabolite. It is a cyclic purine nucleotide and a nucleotide-sugar. It derives from an ADP-D-ribose. It is a conjugate acid of a cyclic ADP-ribose(2-).


The molecule <smiles>O=C1C([O-])=C(C(=O)C2OC12)C</smiles> <smiles>O=C1C([O-])=C(C(=O)C2OC12)C</smiles> is major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>C12C(C3(C1N(C(NC3=O)=O)[C@@H]4O[C@@H]([C@H](C4)O)CO)C)C(=NC(N2[C@@H]5O[C@@H]([C@H](C5)O)CO)=O)N</smiles> <smiles>C12C(C3(C1N(C(NC3=O)=O)[C@@H]4O[C@@H]([C@H](C4)O)CO)C)C(=NC(N2[C@@H]5O[C@@H]([C@H](C5)O)CO)=O)N</smiles> is A nucleoside analogue obtained by formal cyclodimerisation of 2'-deoxycytidine and thymidine. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as cyclobutadipyrimidine , nucleoside analogue .


The molecule <smiles>CC(C)CCCC(C)CCC(O)=O</smiles> <smiles>CC(C)CCCC(C)CCC(O)=O</smiles> is A medium-chain fatty acid, nonanoic acid with methyl branches at C-4 and C-8. It is a conjugate acid of 4,8-dimethylnonanoate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as branched-chain fatty acid .


The molecule <smiles>CCC(=O)NC1=CC(=C(C=C1)Cl)Cl</smiles> is an anilide resulting from the formal condensation of the carboxy group of propanoic acid with the amino group of 3,4-dichloroaniline. It is a herbicide used for the treatment of numerous grasses and broad-leaved weeds in rice, potatoes, and wheat. It has a role as a herbicide. It is an anilide and a dichlorobenzene. It derives from a 3,4-dichloroaniline.


The molecule <smiles>[H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)c(C(O)=O)c(CCCCC)cc1OC2(C)C</smiles> <smiles>[H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)c(C(O)=O)c(CCCCC)cc1OC2(C)C</smiles> is A diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. It has the role of metabolite . It has the role of biomarker . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It is a conjugate acid of Delta(9)-tetrahydrocannabinolate . It is also related to or classified as diterpenoid  . It is also related to or classified as polyketide  . It is also related to or classified as hydroxy monocarboxylic acid , benzochromene , phytocannabinoid .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@H](C/C=C\CCCCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@H](C/C=C\CCCCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (3S)-hydroxy-(5Z)-hexadec-5-enoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCC(C)O</smiles> is a fatty alcohol that is tetradecane substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a secondary alcohol and a fatty alcohol. It derives from a hydride of a tetradecane.


The molecule <smiles>OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A L-galactopyranose with a beta-configuration at the anomeric position. It is also related to or classified as L-galactopyranose  .


The molecule <smiles>CCOC(=O)C1=CC(=CC=C1)NC(=O)C2=CC3=CC=CC=C3O2</smiles> <smiles>CCOC(=O)C1=CC(=CC=C1)NC(=O)C2=CC3=CC=CC=C3O2</smiles> is 3-[[2-benzofuranyl(oxo)methyl]amino]benzoic acid ethyl ester. It is also related to or classified as furans , aromatic amide .


The molecule <smiles>OCCC(CO)=C</smiles> <smiles>OCCC(CO)=C</smiles> is A glycol that is 1,4-butanediol substituted at position 2 by a methylidene group. It is also related to or classified as homoallylic alcohol  . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as glycol  .


The molecule <smiles>O=C1N[C@](ON=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> <smiles>O=C1N[C@](ON=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> is Conflamide C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H]([NH3+])c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H]([NH3+])c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> is the organic cation formed by protonation of the amino group in 3'-N-debenzoyltaxol.  It is the major microspecies at pH 7.3. It is a conjugate acid of 3'-N-debenzoyltaxol . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-).


The molecule <smiles>C(C(=O)O)(C(=O)[O-])O</smiles> is a dicarboxylic acid monoanion and a hydroxymalonate. It derives from a malonate(1-). It is a conjugate base of a hydroxymalonic acid. It is a conjugate acid of a hydroxymalonate(2-).


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(CCCCC/C=C\CCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(CCCCC/C=C\CCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is 3-oxo-(9Z)-icos-9-enoyl-CoA(4-). Its functional parent is gadoleate . It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@H](O)CNC(C)(C)C</smiles> <smiles>Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@H](O)CNC(C)(C)C</smiles> is the hydrochloride salt of (S)-bambuterol. It is also related to or classified as bambuterol hydrochloride  .


The molecule <smiles>O=C1N(O)[C@@](ON=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> <smiles>O=C1N(O)[C@@](ON=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> is Conflamide D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](N)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](N)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> is A taxane diterpenoid that is paclitaxel which is lacking the N-benzoyl group. It is a biosynthetic precursor of paclitaxel. It has the role of metabolite . Its functional parent is baccatin III . It is also related to or classified as acetate ester  . It is also related to or classified as taxane diterpenoid , primary amino compound , tetracyclic diterpenoid .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-aspartic acid with the amino group of L-threonine. It derives from a L-aspartic acid and a L-threonine.


The molecule <smiles>OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)CO</smiles> <smiles>OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)CO</smiles> is A 2-monoglyceride in which the acyl group is specified as (9E)-9-octadecenoyl. Its functional parent is elaidic acid . It is also related to or classified as 2-acylglycerol 18:1  .


The molecule <smiles>COC1=CC2=C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a flavanone glycoside that is sakuranetin attached to a beta-D-glucopyranosyl residue at position 5 via a glycosidic linkage. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a flavanone glycoside, a monomethoxyflavanone, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a sakuranetin.


The molecule <smiles>CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O</smiles> is a broad-spectrum oxacephem antibiotic in which the oxazine ring is substituted with a tetrazolylthiomethyl group and the azetidinone ring carries methoxy and 2-carboxy-2-(4-hydroxyphenyl)acetamido substituents. It has a role as an antibacterial drug. It is an oxacephem and a cephalosporin.


The molecule <smiles>C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)CO</smiles> is a cholestanoid that is cholestanol which is substituted by a hydroxy group at position 26 and has R-configuration at position 25. It is a cholestanoid, a 3beta-hydroxy steroid and a 26-hydroxy steroid. It derives from a (5alpha)-cholestan-3beta-ol.


The molecule <smiles>O1C(O[C@@H]2[C@@H](NC(=O)C)C(O[C@@H]([C@@H]2O)CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]1CO</smiles> <smiles>O1C(O[C@@H]2[C@@H](NC(=O)C)C(O[C@@H]([C@@H]2O)CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]1CO</smiles> is an amino trisaccharide consisting of D-galactopyranose, 2-acetamido-2-deoxy-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. The alpha/beta configuration at position 1 of each of the pyranose rings is not stated. Its functional parent is D-Galp-(1->4)-D-GlcpNAc . It is also related to or classified as partially-defined glycan , acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CSCCO</smiles> <smiles>CSCCO</smiles> is A primary alcohol that is the S-methyl derivative of mercaptoethanol. It is found as a volatile component in Cucumis melo Var. cantalupensis. It has the role of xenobiotic metabolite . It has the role of plant metabolite . Its functional parent is mercaptoethanol . It is also related to or classified as primary alcohol  . It is also related to or classified as aliphatic sulfide .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)OO</smiles> is an hydroperoxy(hydroxy)icosatetraenoate that is the conjugate base of (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid; major species at pH 7.3. It is a conjugate base of a (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid.


The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)[O-])O)O</smiles> is a guanosine 5'-phosphate that is the N(2),N(2),N(7)-trimethyl derivative of guanosine 5'-monophosphate. It is a guanosine 5'-phosphate and an ammonium betaine. It derives from a guanosine 5'-monophosphate. It is a conjugate acid of a N(2),N(2),N(7)-trimethylguanosine 5'-phosphate(1-).


The molecule <smiles>COCCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC\C=C\c1ccccc1</smiles> <smiles>COCCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC\C=C\c1ccccc1</smiles> is A diesterified 1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium channel blocker, it is used as an antihypertensive. It has the role of cardiovascular drug . It has the role of antihypertensive agent . It has the role of calcium channel blocker . It is also related to or classified as 2-methoxyethyl ester  .  It is also related to or classified as dihydropyridine  . It is also related to or classified as C-nitro compound .


The molecule <smiles>S(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)OC(=C(O)[C@@H]1O)C(O)=O)(O)(=O)=O</smiles> <smiles>S(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)OC(=C(O)[C@@H]1O)C(O)=O)(O)(=O)=O</smiles> is an oligosaccharide sulfate consisting of 2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic linkage. Its functional parent is N-acetyl-alpha-D-glucosamine .   It is also related to or classified as enol  . It is also related to or classified as acetamides , amino disaccharide , oligosaccharide sulfate , alpha,beta-unsaturated monocarboxylic acid , monocarboxylic acid .


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)O)C(F)(F)F</smiles> is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the para-position. It is a member of cinnamic acids and a member of (trifluoromethyl)benzenes. It derives from a trans-cinnamic acid.


The molecule <smiles>[H][C@]1(CCCN1C)c1ccc[n+](c1)[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>[H][C@]1(CCCN1C)c1ccc[n+](c1)[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is an N-glycosylpyridine that is the N-alpha-D-glucosiduronyl derivative of (S)-nicotine. It has the role of metabolite . Its functional parent is (S)-nicotine . It is also related to or classified as iminium betaine , N-glycosylpyridine .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(=O)O)N</smiles> is a tetrapeptide composed of L-aspartic acid, L-leucine, L-phenylalanine and L-valine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine, a L-phenylalanine and a L-valine.


The molecule <smiles>[H][C@]12[C@]3([C@H](C)CC1)C(C(C)CC3)CC2(C)C</smiles> <smiles>[H][C@]12[C@]3([C@H](C)CC1)C(C(C)CC3)CC2(C)C</smiles> is A triyclic sesquiterpene. It has the role of fungal metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as tricyclic hydrocarbon .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is an oleoyl-sn-glycero-3-phosphocholine in which the acyl group at position 1 is (9Z)-octadecenoyl (oleoyl) and the hydroxy group at position 2 is unsubstituted. It is a lysophosphatidylcholine (18:1/0:0), a 1-O-acyl-sn-glycero-3-phosphocholine and an oleoyl-sn-glycero-3-phosphocholine.


The molecule <smiles>CCC(C)C1OC(=O)\C=C\C=C\C=C\C=C\C=C\CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)\C=C\C1C</smiles> <smiles>CCC(C)C1OC(=O)\C=C\C=C\C=C\C=C\C=C\CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)\C=C\C1C</smiles> is A macrolide isolated from the reed rhizosphere soil-derived Streptomyces sp. CHQ-64. It has the role of antifungal agent . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as secondary allylic alcohol  .    It is also related to or classified as enoate ester  . It is also related to or classified as macrolide antibiotic , polyol , polyene .


The molecule <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)[C@H](O)[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)[C@H](O)[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> is A taxane diterpenoid that consists of paclitaxel bearing an additional hydroxy substituent at the 6alpha-position. It has the role of antineoplastic agent . Its functional parent is paclitaxel . It is also related to or classified as taxane diterpenoid , tetracyclic diterpenoid .


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](C(O[C@@H]2C(=O)O)O)O)O)COS(=O)(=O)O)O)O</smiles> is a carbohydrate acid derivative that consists of D-glucuronic acid having a 6-O-sulfo-N-acetyl-alpha-D-glucosaminyl residue attached at position 4. An intermediate glycan in the degradation of heparan sulfate. It has a role as a mouse metabolite. It is an amino disaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate.


The molecule <smiles>C[C@H]1CC[C@]23[C@@H]1CC[C@](C2)(O[C@H]3C(C)C)C</smiles> is a tricyclic sesquiterpenoid with formula C15H26O which is biosynthesised from farnesyl diphosphate by a sesquiterpene cyclase enzyme from Kitasatospora setae. It is a sesquiterpenoid, a cyclic ether and an organic heterotricyclic compound.


The molecule <smiles>CC1=C(C(=S)C2=C(N1)C=CC(=C2)Br)CC=CCl</smiles> <smiles>CC1=C(C(=S)C2=C(N1)C=CC(=C2)Br)CC=CCl</smiles> is 6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione. It is also related to or classified as organohalogen compound  . It is also related to or classified as quinolines .


The molecule <smiles>O.[Na+].CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1</smiles> <smiles>O.[Na+].CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1</smiles> is an organic sodium salt that is the monohydrate form of sulfacetamide sodium. It has the role of antimicrobial agent . It has the role of antiinfective agent . It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor . It is also related to or classified as hydrate , organic sodium salt .


The molecule <smiles>C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F</smiles> is a N-acylurea that is N-carbamoyl-2,6-difluorobenzamide substituted by a 3,5-dichloro-2,4-difluorophenyl group at the terminal nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a dichlorobenzene, a N-acylurea and a difluorobenzene. It derives from a N-benzoylurea.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol attached to alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. It has been isolated from the whole plant of Anthyllis hermanniae. It has a role as a metabolite and a plant metabolite. It is a glycosyloxyflavone, an alpha-L-rhamnoside, an alpha-L-arabinopyranoside and a dihydroxyflavone. It derives from a kaempferol.


The molecule <smiles>OC(=O)C1CCCCC1=O</smiles> <smiles>OC(=O)C1CCCCC1=O</smiles> is 2-oxocyclohexanecarboxylic acid. Its functional parent is cyclohexanecarboxylic acid . It is also related to or classified as oxo monocarboxylic acid .


The molecule <smiles>CC1=C(C=C(C=C1)NC(=O)CCN2C(=O)C3=C(C=CS3)NC2=O)F</smiles> <smiles>CC1=C(C=C(C=C1)NC(=O)CCN2C(=O)C3=C(C=CS3)NC2=O)F</smiles> is 3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(3-fluoro-4-methylphenyl)propanamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1</smiles> <smiles>CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1</smiles> is an organic nitrogen anion that is the conjugate base of sulfacetamide arising from deprotonation of the N-acylsulfonamide function. It is also related to or classified as organic nitrogen anion .


The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C=C\\C=C\\C1C(O1)CCCCCC(=O)O)O</smiles> is a docosanoid that is (9E,11E,13Z,15E,19Z)-docosapentaenoic acid carrying an epoxy group across positions 7 and 8 as well as a hydroxy substituent at position 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an epoxy fatty acid, a docosanoid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoate.


The molecule <smiles>OCC(OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC)CO</smiles> <smiles>OCC(OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC)CO</smiles> is A 2-monoglyceride in which the acyl group is specified as (9E,12E,15E)-octadecatrienoyl. It is also related to or classified as 2-monoglyceride  . It is also related to or classified as monoacylglycerol 18:3  .


The molecule <smiles>C1C2C[NH2+]CC1C3=CC4=NC=CN=C4C=C23</smiles> is an organic cation obtained by protonation of the secondary amino group of varenicline. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a varenicline.


The molecule <smiles>CC(C)CCCC(C)CCC(=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>CC(C)CCCC(C)CCC(=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 A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4,8-dimethylnonanoic acid. Its functional parent is 4,8-dimethylnonanoic acid . It is a conjugate acid of 4,8-dimethylnonanoyl-CoA(4-) . It is also related to or classified as multi-methyl-branched fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CSC=N1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CN</smiles> is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.


The molecule <smiles>C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O</smiles> is the L-(+)-tartaric acid salt of dihydroergotamine, a semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine. Both the tartrate and the mesylate salts are used for the treatment of migraine and orthostatic hypotension. It has a role as a serotonergic agonist, a non-narcotic analgesic and a vasoconstrictor agent. It contains a dihydroergotamine.


The molecule <smiles>C12=C(N(C(=O)N(C)C1=O)C)N=CN2C.C1(=CC=CC=C1)C(=O)[O-].[Na+]</smiles> <smiles>C12=C(N(C(=O)N(C)C1=O)C)N=CN2C.C1(=CC=CC=C1)C(=O)[O-].[Na+]</smiles> is A  mixture of caffeine and sodium benzoate. It is used for the treatment of acute respiratory depression associated with overdosage of CNS depressant drugs and also used in combination with ergotamine to prevent vascular headaches. It is also related to or classified as mixture .


The molecule <smiles>OC(=O)CCCCCCC/C=C/CCCC</smiles> <smiles>OC(=O)CCCCCCC/C=C/CCCC</smiles> is A tetradecenoic acid that is the E-geoisomer of tetradec-9-enoic acid. It is also related to or classified as tetradecenoic acid  .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. Its functional parent is alpha-D-Glcp-(1->2)-D-Glcp . It is also related to or classified as glucotriose .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@@H]2OS(O)(=O)=O)O[C@@H]1C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@@H]2OS(O)(=O)=O)O[C@@H]1C(O)=O</smiles> is an amino trisaccharide comprised of a glucuronic acid residue between two N-acetylated galactosamine residues, both of which are sulfated on O-4. It is an intermediate in the dermatan sulfate degradation pathway. It has the role of mouse metabolite . It is also related to or classified as oligosaccharide sulfate , amino trisaccharide .


The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a steroid acid anion that is the conjugate base of (25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a (25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid.


The molecule <smiles>CCCCC[C@@H](C1=C(C=C2C(=C1[O-])C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O</smiles> is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-averantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a fungal metabolite. It is a conjugate base of a (S)-averantin.


The molecule <smiles>CCCCNC1=NC2=C(C3=C(S2)CN(CC3)C)C(=O)N1C4=CC(=CC=C4)Cl</smiles> <smiles>CCCCNC1=NC2=C(C3=C(S2)CN(CC3)C)C(=O)N1C4=CC(=CC=C4)Cl</smiles> is 2-(butylamino)-3-(3-chlorophenyl)-7-methyl-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-b]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


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](O)C(O[C@H]3C)O)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](O)C(O[C@H]3C)O)CO</smiles> is A trisaccharide consisting of alpha-D-galactopyranose, beta-D-galactopyranose and L-fucopyranose residues joined in sequence by (1->4) glycosidic bonds. Its functional parent is L-fucopyranose . Its functional parent is alpha-D-Galp-(1->4)-beta-D-Galp . It is also related to or classified as trisaccharide .


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](/C=C/[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCC2=CC=CC=C2)O)O</smiles> is a C-glycosylphytoceramide consisting of 1-O-(alpha-D-galactopyranosyl)-N-(8-phenyloctanoyl)phytosphingosine with the anomeric oxygen replaced by a methylylidene group. It has a role as a ceramide allergen.


The molecule <smiles>CCN1C(=O)C2=C(N=C1SCC(=O)NCCC3=CC=CC=C3)SC4=C2CCN(C4)C</smiles> <smiles>CCN1C(=O)C2=C(N=C1SCC(=O)NCCC3=CC=CC=C3)SC4=C2CCN(C4)C</smiles> is 2-[(3-ethyl-7-methyl-4-oxo-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-b]pyrimidin-2-yl)thio]-N-(2-phenylethyl)acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O[C@H]3O[C@H]([C@@H](O)[C@H](O)[C@H]3OS(O)(=O)=O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O[C@H]3O[C@H]([C@@H](O)[C@H](O)[C@H]3OS(O)(=O)=O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is an amino tetrasaccharide comprised of an L-iduronic acid residue, sulfated on O-2, a glucuronic acid residue, and two N-acetylated galactosamine residues, one of which is at the reducing end and both of which are sulfated on O-4. It is an intermediate in the chondroitin sulfate degradation pathway. It has the role of mouse metabolite . It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>C[Se](=O)O</smiles> is an organoselenium compound that is seleninic acid in which the hydrogen attached to selenium is replaced by a methyl group. It has a role as a human xenobiotic metabolite, an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It is a one-carbon compound and an organoselenium compound. It derives from a seleninic acid.


The molecule <smiles>C[C@H](CCC[C@@H](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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C</smiles> is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (25R)-3-oxocholest-4-en-26-oyl-CoA; major species at pH 7.3.


The molecule <smiles>C1=CC=C(C=C1)C(=NNC(=O)C2=CC=NC=C2)CC3=NC=CN3</smiles> <smiles>C1=CC=C(C=C1)C(=NNC(=O)C2=CC=NC=C2)CC3=NC=CN3</smiles> is N-[[2-(1H-imidazol-2-yl)-1-phenylethylidene]amino]-4-pyridinecarboxamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C[C@@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)OS(=O)(=O)O)C(C)C</smiles> is a brassinosteroid that is 24-epi-cathasterone on which the hydroxy hydrogen at position 22 has been replaced by a sulfo group. It has a role as a Brassica napus metabolite. It is a 3alpha-hydroxy steroid, a brassinosteroid, a 6-oxo steroid and a steroid sulfate.


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCC2=CC=CC=C2)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 21-phenylhenicosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](COS(O)(=O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](COS(O)(=O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O</smiles> is an amino trisaccharide comprised of an N-acetylated glucosamine residue, sulfated on O-6, between two galactosyl residues. It is an intermediate in the keratan sulfate degradation pathway. It has the role of mouse metabolite . It is also related to or classified as oligosaccharide sulfate , amino trisaccharide .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=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(=C)C(=O)O</smiles> is a UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine in which the anomeric centre of the glucosamine fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-3-O-(1-carboxylatovinyl)-alpha-D-glucosamine(3-).


The molecule <smiles>C[C@H](CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]</smiles> is an organic sodium salt having 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate as the counterion. It is an organic sodium salt and an organosulfonate salt. It contains a 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate.


The molecule <smiles>ClC1=C(C(=C(O)C=C1)C(=O)N[C@H](C(=O)O)CC=2C3=C(C=C(Cl)C=C3)NC2)C</smiles> <smiles>ClC1=C(C(=C(O)C=C1)C(=O)N[C@H](C(=O)O)CC=2C3=C(C=C(Cl)C=C3)NC2)C</smiles> is Inducamide A. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2COS(O)(=O)=O)O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2COS(O)(=O)=O)O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@@H]1O</smiles> is an amino tetrasaccharide comprised of two N-acetylated glucosamine residues, of which one is sulfated on O-6, and two galactosyl residues, of which one is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has the role of mouse metabolite . It is also related to or classified as amino tetrasaccharide , organic molecular entity .


The molecule <smiles>C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3</smiles> is a member of the class of benzimidazoles carrying a 1,3-thiazol-4-yl substituent at position 2. A mainly post-harvest fungicide used to control a wide range of diseases including Aspergillus, Botrytis, Cladosporium and Fusarium. It has a role as an antifungal agrochemical and an antinematodal drug. It is a member of benzimidazoles, a member of 1,3-thiazoles and a benzimidazole fungicide. It derives from a hydride of a 1H-benzimidazole.


The molecule <smiles>[C@H]1([C@@H](C([C@H]([C@@H](C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate. It is the major microspecies at pH 7.3. It is a conjugate base of a 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate.


The molecule <smiles>COc1c(O)ccc2c1n(C)c1cc(O)c(CC=C(C)C)c(O)c1c2=O</smiles> <smiles>COc1c(O)ccc2c1n(C)c1cc(O)c(CC=C(C)C)c(O)c1c2=O</smiles> is Buntanine. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C</smiles> is A sphingoid that is sphingosine in which the two amino hydrogens are replaced by methyl groups. It has the role of metabolite . It has the role of EC 2.7.1.91 (sphingosine kinase) inhibitor . Its functional parent is sphingosine .  It is also related to or classified as sphingoid  . It is also related to or classified as aminodiol , tertiary amino compound .


The molecule <smiles>CCC(C)C1OC(=O)\C=C\C=C\C=C\C=C\C=C/CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)\C=C\C1C</smiles> <smiles>CCC(C)C1OC(=O)\C=C\C=C\C=C\C=C\C=C/CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)\C=C\C1C</smiles> is A macrolide isolated from the reed rhizosphere soil-derived Streptomyces sp. CHQ-64. It has the role of antifungal agent . It has the role of bacterial metabolite . It is also related to or classified as secondary allylic alcohol  .    It is also related to or classified as enoate ester  . It is also related to or classified as macrolide antibiotic , polyol , polyene .


The molecule <smiles>CC1C2=N[C@@](CC3=C([C@](C(=N3)/C(=C\\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)/C)(C)CC(=O)O)CCC(=O)O)(C(=C2CCC(=O)O)C)C.[Co]</smiles> is a cobalt corrinoid that is precorrin-8 in which the four pyrrole-type nitrogens are bound to a central cobalt atom. It derives from a precorrin-8X. It is a conjugate acid of a cobalt-precorrin-8(6-).


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(O)(=O)=O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2COS(O)(=O)=O)O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(O)(=O)=O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2COS(O)(=O)=O)O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@@H]1O</smiles> is an amino tetrasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, of which one is at the non-reducing end, and two galactosyl residues, of which one is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has the role of mouse metabolite . It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 13-(octadecanoyloxy)octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-(octadecanoyloxy)octadecanoic acid.


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O)N=C(NC2=O)N</smiles> is trianion of GTP arising from deprotonation of three of the four phosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a guanosine 5'-phosphate. It is a conjugate base of a GTP. It is a conjugate acid of a GTP(4-).


The molecule <smiles>C1=CC(=CN=C1)C(=O)NN=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]</smiles> <smiles>C1=CC(=CN=C1)C(=O)NN=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]</smiles> is N-[[5-(4-nitrophenyl)-2-furanyl]methylideneamino]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](COS(O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](COS(O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O</smiles> is an amino pentasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, and three galactosyl residues, of which one is at the reducing end and another is at the non-reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has the role of mouse metabolite . It is also related to or classified as amino pentasaccharide .


The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@@H](O1)/C=C/[C@@H](C/C=C\\CCCC(=O)O)O</smiles> is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having additional (8R)-hydroxy- and (11S,12S)-epoxy groups. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of an (8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoate.


The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)CO/N=C(\\CN2C=CN=C2)/C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt resulting from the reaction of equimolar amounts of oxiconazole and nitric acid. An antifungal agent, it is used in creams and powders for the topical treatment of fungal skin infections. It has a role as an antiinfective agent. It is an organic nitrate salt, a conazole antifungal drug and an imidazole antifungal drug. It contains an oxiconazole(1+).


The molecule <smiles>O=C1O[C@@](NN=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> <smiles>O=C1O[C@@](NN=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> is Conflamide F. 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@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O</smiles> <smiles>CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O</smiles> is kainic acid. It has the role of antinematodal drug . It has the role of excitatory amino acid agonist . It is a conjugate acid of kainate(1-) . It is also related to or classified as dicarboxylic acid , pyrrolidinecarboxylic acid , non-proteinogenic L-alpha-amino acid , L-proline derivative .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C=O</smiles> is 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al with S-configuration at C-24. It is also related to or classified as 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al  .


The molecule <smiles>C1=CC=C(C(=C1)C2=NN=CO2)O</smiles> is a biaryl that is phenol which is substituted at position 2 by a 1,3,4-oxadiazol-2-yl group. Formerly used as a hypnotic drug. It has a role as a sedative. It is a member of 1,3,4-oxadiazoles, a member of phenols and a biaryl.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 38:4 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (5Z,8Z,11Z)-eicosatrienoyl respectively. It derives from an oleic acid and a (5Z,8Z,11Z)-icosatrienoic acid.


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)C(O[C@H]1C)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O)C(O[C@H]1C)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A disaccharide that is L-fucopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-galactopyranoside. It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as glycoside  .


The molecule <smiles>O/C(/C(O)=O)=C\O</smiles> <smiles>O/C(/C(O)=O)=C\O</smiles> is (2Z)-2,3-dihydroxyacrylic acid. Its functional parent is acrylic acid . It is also related to or classified as dihydroxy monocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>[NH3+]C(CCC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+]C(CCC([O-])=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group. It has the role of fundamental metabolite . It is a conjugate acid of glutamate(2-) . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>O1[C@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosyl alditol consisting of D-glucitol in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranosyl derivative. It is also related to or classified as glycosyl alditol .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C=O</smiles> is 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al with S-configuration at C-24. It is also related to or classified as 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al  .


The molecule <smiles>CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]</smiles> is a (synthetic) quaternary ammonium salt that is benzyldimethylamine in which the nitrogen is quaternised by a 2-{2-[p-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl group, with chloride as the counter-ion. An antiseptic and disinfectant, it is active against a broad spectrum of bacteria, fungi, moulds and viruses. It has a role as an antiseptic drug, a disinfectant, an antibacterial agent, an antiviral agent and an antifungal agent. It is a quaternary ammonium salt, a chloride salt and an aromatic ether.


The molecule <smiles>C[C@@]1([C@H]2[C@@H]([C@@]34CC(=C)[C@@](C3)(CC[C@H]4C2=CC(=O)[C@@H]1O)O)C(=O)O)C(=O)O</smiles> is a tetracyclic diterpenoid obtained by catabolism of gibberellin A8. It has a role as a metabolite. It is a dicarboxylic acid, an enone, a tetracyclic diterpenoid and a secondary alpha-hydroxy ketone. It derives from a gibberellin A8. It derives from a hydride of an ent-gibberellane.


The molecule <smiles>CCN(C1=CC=CC=C1)C2=NC3=C(C(=O)S2)SC=C3</smiles> <smiles>CCN(C1=CC=CC=C1)C2=NC3=C(C(=O)S2)SC=C3</smiles> is 2-(N-ethylanilino)-4-thieno[3,2-d][1,3]thiazinone. It is also related to or classified as aromatic amine , tertiary amino compound .


The molecule <smiles>OC(=O)C=C</smiles> <smiles>OC(=O)C=C</smiles> is A alpha,beta-unsaturated monocarboxylic acid that is ethene substituted by a carboxy group. It has the role of metabolite . It is a conjugate acid of acrylate . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](COS(O)(=O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](COS(O)(=O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O</smiles> is an amino pentasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, and three galactosyl residues, one of which (at the non-reducing end) is sulfated on O-6 while another of which is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has the role of mouse metabolite . It is also related to or classified as amino pentasaccharide .


The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)[C@@]5(CCC(=O)O5)C</smiles> is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a gamma-lactone and a secondary alcohol.


The molecule <smiles>OC(CC)CC#CCCC</smiles> <smiles>OC(CC)CC#CCCC</smiles> is an acetylenic compound that is 5-nonyne carrying a hydroxy substituent at position 3. It is also related to or classified as secondary alcohol  . It is also related to or classified as acetylenic compound  .


The molecule <smiles>CCC/C=C\\C/C=C\\CCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (9Z,12Z)-hexadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a hexadecadienoate. It is a conjugate base of a (9Z,12Z)-hexadecadienoic acid.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(C/C=C\CCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(C/C=C\CCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is 3-oxo-(5Z)-hexadec-5-enoyl-CoA(4-). It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of a beta-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. Its functional parent is beta-D-Glcp-(1->6)-beta-D-Glcp . It is also related to or classified as trisaccharide .


The molecule <smiles>CC(CC(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion that is 3-aminobutanoic acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid.


The molecule <smiles>CC(=O)NS(=O)(=O)c1ccc(N)cc1</smiles> <smiles>CC(=O)NS(=O)(=O)c1ccc(N)cc1</smiles> is A sulfonamide that is sulfanilamide acylated on the sulfonamide nitrogen. It has the role of antimicrobial agent . It has the role of antiinfective agent . It has the role of antibacterial drug . It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor . Its functional parent is sulfanilamide . It is a conjugate acid of sulfacetamide(1-) .  It is also related to or classified as N-sulfonylcarboxamide  . It is also related to or classified as substituted aniline .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCC)O</smiles> is a ceramide phosphoethanolamine (37:2) in which the acyl and sphingoid base specified is tricosanoyl and (4E,6E)-tetradecasphingadienine respectively. It derives from a tricosanoic acid.


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as 2-hydroxytetradecanoyl. It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>C1[C@@H](OC2=CC=CC=C2C1=O)C3=CC=CC=C3</smiles> is the (R)-enantiomer of flavanone. It is an enantiomer of a (2S)-flavanone. It derives from a hydride of a (2R)-flavan.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[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]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=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](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[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]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=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 amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->6)]-alpha-D-Man group, while the beta-D-GlcNAc residue at the reducing end carries two alpha-L-Fuc residues via (1->3) and (1->6) linkages. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)C1O[C@H]2[C@H](O)[C@H](OC2O)CO)COC3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)C1O[C@H]2[C@H](O)[C@H](OC2O)CO)COC3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is A trisaccharide consisting of a D-mannopyranose residue and two D-arabinofuranose residues joined in sequence by (1->5) and (1->2) glycosidic bonds. The stereochemistry of the anomeric centres of the three residues is not stated. It is also related to or classified as partially-defined glycan , trisaccharide .


The molecule <smiles>CP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of alpha-D-ribose 1-methylphosphonate 5-phosphate; major species at pH 7.3. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of an alpha-D-ribose 1-methylphosphonate 5-phosphate.


The molecule <smiles>CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@H](O)C[NH2+]C(C)(C)C</smiles> <smiles>CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@H](O)C[NH2+]C(C)(C)C</smiles> is the methanesulfonate salt of (S)-bitolterol. It is also related to or classified as bitolterol mesylate  .


The molecule <smiles>CC1=NN(C(=O)C1C=C2C(=O)NC(=S)N2)C3=CC=CC=C3</smiles> <smiles>CC1=NN(C(=O)C1C=C2C(=O)NC(=S)N2)C3=CC=CC=C3</smiles> is 5-methyl-4-[(5-oxo-2-sulfanylidene-4-imidazolidinylidene)methyl]-2-phenyl-4H-pyrazol-3-one. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C(O)=O</smiles> <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C(O)=O</smiles> is A steroid acid, the 4-carboxy derivative of zymosterol. Its functional parent is zymosterol . It is a conjugate acid of 4-carboxyzymosterol(1-) .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as monocarboxylic acid , steroid acid .


The molecule <smiles>COCCOCCOCCO</smiles> is a hydroxypolyether that is the monomethyl ether derivative of triethylene glycol. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a triethylene glycol.


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as tetradecanoyl (myristoyl). It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>C[Se]CC(C(=O)O)NC(=O)CCC(C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of Se-methylselenocysteine. It has a role as an antineoplastic agent and a plant metabolite. It derives from a Se-methylselenocysteine and a glutamic acid.


The molecule <smiles>O([C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)C[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)C[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding alpha-D-glucopyranosyl and alpha-D-galactopyransoyl derivatives, respectively. It is also related to or classified as trisaccharide .


The molecule <smiles>[H][C@@]12CC=C3CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O</smiles> <smiles>[H][C@@]12CC=C3CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O</smiles> is A C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20 as well as a hydroxy group at position 17. It is also related to or classified as 17alpha-hydroxy-C21-steroid  . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as 3-oxo-Delta(5)-steroid  .  It is also related to or classified as C21-steroid  . It is also related to or classified as 20-oxo steroid , 17alpha-hydroxy steroid .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 4-methoxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, an aromatic ether and a steroid glucosiduronic acid. It derives from a 4-methoxy-17beta-estradiol. It is a conjugate acid of a 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxytetradecanoyl. It is also related to or classified as N-(2-hydroxyacyl)sphinganine  .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside compound having 5-fluorouracil as the nucleobase; used to treat hepatic metastases of gastrointestinal adenocarcinomas and for palliation in malignant neoplasms of the liver and gastrointestinal tract. It has a role as an antineoplastic agent, an antimetabolite, an antiviral drug and a radiosensitizing agent. It is a pyrimidine 2'-deoxyribonucleoside, an organofluorine compound and a nucleoside analogue.


The molecule <smiles>O=C1C2=C(OC=3[C@]1(C(=O)OC)[C@@H](O)[C@H](C)[C@H](C3O)C)C(O)=C(C4=C(O)C=5OC6=C(O)C[C@@H](C)[C@H]([C@@]6(COC7OC(C(O)C(C7O)O)C)C(C5C=C4C)=O)O)C(=C2)C</smiles> <smiles>O=C1C2=C(OC=3[C@]1(C(=O)OC)[C@@H](O)[C@H](C)[C@H](C3O)C)C(O)=C(C4=C(O)C=5OC6=C(O)C[C@@H](C)[C@H]([C@@]6(COC7OC(C(O)C(C7O)O)C)C(C5C=C4C)=O)O)C(=C2)C</smiles> is Hirtusneanoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>CC(CC(CC(CC(C)(C)C)C)(C)C)(C)C</smiles> <smiles>CC(CC(CC(CC(C)(C)C)C)(C)C)(C)C</smiles> is A branched alkane that is nonane carrying seven methyl substituents at positions 2, 2, 4, 4, 6, 8 and 8. It is also related to or classified as alkane  .


The molecule <smiles>CCN1C=NC2=C(C1=O)C(=C(S2)C(=O)N(CC3=CC=C(C=C3)N(C)C)CC4=CC=CO4)C</smiles> <smiles>CCN1C=NC2=C(C1=O)C(=C(S2)C(=O)N(CC3=CC=C(C=C3)N(C)C)CC4=CC=CO4)C</smiles> is N-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-N-(2-furanylmethyl)-5-methyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C(O)=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C(O)=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> is A steroid acid, the 4-carboxy-4-methyl derivative of zymosterol. Its functional parent is zymosterol .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as monocarboxylic acid , steroid acid .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)([O-])[O-])N=C(NC2=O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of guanosine 2'-monophosphate. It is a conjugate base of a guanosine 2'-monophosphate.


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as tetradecanoyl (myristoyl). It is also related to or classified as N-acylsphinganine  .


The molecule <smiles>CC(C)[C@@H](C(=O)O)NO</smiles> is an N-hydroxyamino acid that is derived from L-valine. It is a N-hydroxy-alpha-amino-acid, a member of hydroxylamines and a hydroxy-L-valine. It is a conjugate acid of a N-hydroxy-L-valinate.


The molecule <smiles>O[Si]([O-])([O-])[O-]</smiles> <smiles>O[Si]([O-])([O-])[O-]</smiles> is A trivalent inorganic anion obtained by removal of three protons from silicic acid. It is a conjugate acid of silicate(4-) . It is also related to or classified as silicate ion , trivalent inorganic anion .


The molecule <smiles>CN1CCC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC(=O)OC)C4=CC=CC=C4</smiles> <smiles>CN1CCC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC(=O)OC)C4=CC=CC=C4</smiles> is 2-[(7-methyl-4-oxo-3-phenyl-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-b]pyrimidin-2-yl)thio]acetic acid methyl ester. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C</smiles> <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C</smiles> is A 3beta-hydroxy steroid, the 4-methyl derivative of zymosterol. Its functional parent is zymosterol . It is also related to or classified as 3beta-hydroxy steroid  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@@H](CO)O</smiles> is a 3-acyl-sn-glycerol where arachidonoyl is the 3-acyl group. It is a 1-arachidonoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-arachidonoyl-sn-glycerol.


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as 2-hydroxyhexadecanoyl. It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>C/C=C\\CCCCCCCCCCCCC(=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 hexadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (14Z)-hexadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (14Z)-hexadecenoyl-CoA.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(=C3)C6=CC(O)=C(O)C=C6)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(=C3)C6=CC(O)=C(O)C=C6)CO</smiles> is Pinotin A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COc1ccc2[nH]c(nc2c1)S(=O)Cc1ncc(CO)c(OC)c1C</smiles> <smiles>COc1ccc2[nH]c(nc2c1)S(=O)Cc1ncc(CO)c(OC)c1C</smiles> is A sulfoxide that is omeprazole in which one of the methyl hydrogens at position 5 on the pyridine ring is substituted by a hydroxy group. It has the role of drug metabolite . Its functional parent is omeprazole . It is also related to or classified as sulfoxide  . It is also related to or classified as benzimidazoles , pyridines , aromatic ether .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxyhexadecanoyl. It is also related to or classified as N-(2-hydroxyacyl)sphinganine  .


The molecule <smiles>C(OC)(OC)(C(C(O)C(O)CO)O)C(OC)OC</smiles> <smiles>C(OC)(OC)(C(C(O)C(O)CO)O)C(OC)OC</smiles> is A tetrol that is hexane-1,2,3,4-tetrol carrying two methoxy substituents at both position 5 and position 6. It is also related to or classified as tetrol , ketal .


The molecule <smiles>CC1=C(OC(=O)C(=C1O)C)CC/C(=C/C(=C/C(=C/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C)/C)/C)/C</smiles> is a polyketide that is deoxyspectinabilin in which the methoxy group at position 2 of the pyranone moiety has been replaced by a hydroxy group. It is an enol, a member of 4-pyranones, a C-nitro compound and a polyketide. It derives from a deoxyspectinabilin. It is a conjugate acid of a demethyldeoxyspectinabilin(1-).


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O)CO)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O)CO)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of three alpha-D-glucopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds. Its functional parent is alpha-D-Glcp-(1->2)-alpha-D-Glcp . It is also related to or classified as glucotriose .


The molecule <smiles>CC1=NN2C(=C(SC2=N1)C(C3=CC=CS3)N4CCN(CC4)C(=O)C5=CC=CO5)O</smiles> <smiles>CC1=NN2C(=C(SC2=N1)C(C3=CC=CS3)N4CCN(CC4)C(=O)C5=CC=CO5)O</smiles> is 2-furanyl-[4-[(6-hydroxy-2-methyl-5-thiazolo[3,2-b][1,2,4]triazolyl)-thiophen-2-ylmethyl]-1-piperazinyl]methanone. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C=C(C(=O)O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid substituted by a hydroxy group at position 2. It has a role as a human metabolite. It derives from an acrylic acid.


The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@@H]9O[C@H](C=C(C)C)OC([C@H]9O7)(C)C)C)O)C=C2)C[C@H]%10[C@@H]1C(OC%10(C)C)(C)C</smiles> <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@@H]9O[C@H](C=C(C)C)OC([C@H]9O7)(C)C)C)O)C=C2)C[C@H]%10[C@@H]1C(OC%10(C)C)(C)C</smiles> is Lolitrem F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1N)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1N)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)CO</smiles> is an amino disaccharide that is 2-amino-2-deoxy-beta-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose joined in sequence by a (1->3) glycosidic bond. It is also related to or classified as amino disaccharide , primary amino compound .