The molecule <smiles>[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@@]11[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1N1C(=O)CC(C)C1=O</smiles> <smiles>[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@@]11[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1N1C(=O)CC(C)C1=O</smiles> is A diterpene alkaloid isolated from Delphinium shawurense.  It is also related to or classified as dicarboximide  . It is also related to or classified as diterpene alkaloid , benzoate ester , pyrrolidinone .


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


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4</smiles> is N-[(5S,6R,9S)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CC/C/2=C(/C[C@@H](CC(C[C@@H]12)(C)C)O)\\C</smiles> is a bicyclic sesquiterpenoid that is 2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-ol carrying four additional methyl substiuents at positions 1, 4, 8 and 8. It has a role as a bacterial metabolite. It is a sesquiterpenoid, a carbobicyclic compound, a secondary alcohol and a homoallylic alcohol.


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C)[C@H]6C[C@@H]6[C@H](C)C(C)C</smiles> is a 3beta-sterol that consists of 24-methylcholest-6-en-3beta-ol with a peroxy group between positions 5 and 8 and a methylene group between positions 22 and 23. An antineoplastic agent isolated from Sinularia sp. It has a role as a metabolite and an antineoplastic agent. It is an organic peroxide, a member of cyclopropanes and a 3beta-sterol.


The molecule <smiles>COC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)O)C4=C5C(=C(C(=C4O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C7=CC(=C(C=C7O5)O)O)O)O</smiles> is a C-glycosyl compound that is the 2'-C-beta-D-glucopyranosyl derivative of 1,5,8-trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone; isolated from Swertia punicea. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a member of xanthones, a biaryl, a polyphenol, a C-glycosyl compound and an aromatic ether.


The molecule <smiles>[C@]12([C@@H](CC[C@H]([C@]2(CCC(=C1)C)O)C)C(C)C)[H]</smiles> <smiles>[C@]12([C@@H](CC[C@H]([C@]2(CCC(=C1)C)O)C)C(C)C)[H]</smiles> is A sesquiterpenoid that is (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by an isopropyl group at position 1, methyl groups at positions 4 and 7, and by a hydroxy group at position 4a (the 1S,4R,4aS,8aR-diastereoisomer). It has the role of volatile oil component . It has the role of plant metabolite .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as octahydronaphthalenes , sesquiterpenoid .


The molecule <smiles>C(N)(NCCC[C@H](C(=O)O)NC(C=1C=CC=CC1)=O)=N</smiles> <smiles>C(N)(NCCC[C@H](C(=O)O)NC(C=1C=CC=CC1)=O)=N</smiles> is A member of the class of N-benzoyl-D-arginines that is D-arginine in which one of the hydrogens of attached to the alpha-amino group has been replaced by a benzoyl group. It is also related to or classified as N-benzoyl-D-arginines , benzamides .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[[4-(2-pyridinyl)phenyl]methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCC=C</smiles> <smiles>CCCCCCC=C</smiles> is an octene with an unsaturation C-1. It is also related to or classified as octene  .


The molecule <smiles>CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)[O-])N2)C)CCC(=O)[O-])C)CCC(=O)[O-])C)CCC(=O)[O-]</smiles> is the cyclic tetrapyrrole anion formed by loss of a proton from each of the four carboxy groups of coproporphyrinogen I. It is a conjugate base of a coproporphyrinogen I.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)CO)O)O</smiles> is a tetrasaccharide derivative consisting of D-glucitol having an N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl group attached at the 4-position. It is a tetrasaccharide derivative and a glucosamine oligosaccharide. It derives from a D-glucitol.


The molecule <smiles>CO[C@@H]1C[C@H]2[C@@]3(CCN2CC4=C(C(=C(C=C43)O)OC)OC)C=C1</smiles> is an isoquinoline alkaloid that is 3,4,4a,5,6,10b-hexahydro-5,10b-ethanophenanthridin-9-ol bearing three additional methoxy substituents at positions 3, 7 and 8. It has a role as a plant metabolite. It is an isoquinoline alkaloid, an organic heterotetracyclic compound, an aromatic ether and a member of phenols.


The molecule <smiles>C1CCC=CC1</smiles> <smiles>C1CCC=CC1</smiles> is A cycloalkene that is cylohexane with a single double bond. It is also related to or classified as cycloalkene  .


The molecule <smiles>CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=CC=N4</smiles> <smiles>CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=CC=N4</smiles> is [(8R,9R,10S)-6-ethylsulfonyl-9-[4-[2-(2-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCOC(=O)CN1C=C(C2=CC=CC=C21)C=C[N+](=O)[O-]</smiles> <smiles>CCOC(=O)CN1C=C(C2=CC=CC=C21)C=C[N+](=O)[O-]</smiles> is 2-[3-(2-nitroethenyl)-1-indolyl]acetic acid ethyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>[C@]12([C@@H](CC[C@H]([C@@]2(CCC(=C1)C)O)C)C(C)C)[H]</smiles> <smiles>[C@]12([C@@H](CC[C@H]([C@@]2(CCC(=C1)C)O)C)C(C)C)[H]</smiles> is A sesquiterpenoid that is (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by an isopropyl group at position 1, methyl groups at positions 4 and 7, and by a hydroxy group at position 4a (the 1S,4R,4aR,8aR-diastereoisomer). It has the role of acaricide . It has the role of volatile oil component . It has the role of plant metabolite .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as octahydronaphthalenes , sesquiterpenoid .


The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> is A ketoaldonate that is the conjugate base of N-acetylneuraminic acid, obtained by deprotonation of the carboxy group. It has the role of human metabolite . It is also related to or classified as N-acetylneuraminates .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(O)C=3OC(=CC(=O)C3C(O)=C2)C4=CC(O)=C(OC)C=C4)CO)C5OC(C(O)C(O)C5O)COC(=O)C</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(O)C=3OC(=CC(=O)C3C(O)=C2)C4=CC(O)=C(OC)C=C4)CO)C5OC(C(O)C(O)C5O)COC(=O)C</smiles> is 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN(C)C1=CC=C(C=C1)C2=NN(N=N2)CC(=O)N3C4=CC=CC=C4CCC5=CC=CC=C53</smiles> <smiles>CN(C)C1=CC=C(C=C1)C2=NN(N=N2)CC(=O)N3C4=CC=CC=C4CCC5=CC=CC=C53</smiles> is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]-2-tetrazolyl]ethanone.  It is also related to or classified as dibenzoazepine  . It is also related to or classified as tetrazoles .


The molecule <smiles>CC1=CC(=O)C2C3C1C2(CC[C@H]3C(C)C)C</smiles> is a sesquiterpenoid isolated from Cyperus rotundus and Cyperus articulatus and has been shown to exhibit antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an enone, a sesquiterpenoid and a bridged compound.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of octacosanoic acid (montanic acid). It derives from an octacosanoic acid. It is a conjugate acid of a montanoyl-CoA(4-).


The molecule <smiles>COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C=C4C=CN3C5=C2C6=CC(=C(C=C6OC5=O)OS(=O)(=O)[O-])OC)OC)OC)O</smiles> is an organosulfate oxoanion that is the conjugate base of lamellarin alpha 20-hydrogen sulfate. It is a conjugate base of a lamellarin alpha 20-hydrogen sulfate.


The molecule <smiles>C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)CC4=CN=CC=C4)C5=CC=CC=C5)CO</smiles> <smiles>C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)CC4=CN=CC=C4)C5=CC=CC=C5)CO</smiles> is 2-cyclopropyl-1-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-6-(3-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-cyclohexylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCC(=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>CCCCCCCCCCCC(=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 tetraanion of 3-oxotetradecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>C12=C(OC(=CC1=O)C3=CC=CC=C3)C(=C(C=C2)OC)O</smiles> <smiles>C12=C(OC(=CC1=O)C3=CC=CC=C3)C(=C(C=C2)OC)O</smiles> is 8-hydroxy-7-methoxyflavone. It is also related to or classified as monomethoxyflavone  . It is also related to or classified as monohydroxyflavone .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-threonine. It derives from a L-threonine and a L-proline.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched tetrasaccharide with a structure consisting of an alpha-galactosyl-(1->3)-beta-galactosyl-(1->4)-glucose backbone, to the subterminal galactose of which is alpha(1->2)-linked a fucosyl residue. It has the role of epitope . It is also related to or classified as tetrasaccharide  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O</smiles> is an anthocyanin cation consisting of delphinidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position and a beta-D-glucosyl residue at the 7-hydroxy position. It is a rutinoside, a beta-D-glucoside, a disaccharide derivative and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3-O-rutinoside-7-O-beta-D-glucoside betaine.


The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1(CC(=CC4)C=O)C)C)(C)C)C</smiles> is a scalarane sesterterpenoid with formula C26H40O3, originally isolated from the marine sponge Hyrtios erecta. It has a role as a marine metabolite. It is a scalarane sesterterpenoid, an enal and an acetate ester.


The molecule <smiles>C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2</smiles> is an ortho- and peri-fused polycyclic arene consisting of four fused benzene rings, resulting in a flat aromatic system. It has a role as a fluorescent probe.


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C([O-])=O)[NH3+])NC</smiles> <smiles>C1=CC(=CC=C1C[C@@H](C([O-])=O)[NH3+])NC</smiles> is 4-methylamino-L-phenylalanine zwitterion. Its functional parent is L-phenylalanine zwitterion . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C([O-])=O)[NH3+])N(C)C</smiles> <smiles>C1=CC(=CC=C1C[C@@H](C([O-])=O)[NH3+])N(C)C</smiles> is 4-dimethylamino-L-phenylalanine zwitterion. Its functional parent is L-phenylalanine zwitterion . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C(C(CC1=CC=2C(C(O1)=O)=C(C=C(C2)O)O)=O)C(=O)C</smiles> <smiles>C(C(CC1=CC=2C(C(O1)=O)=C(C=C(C2)O)O)=O)C(=O)C</smiles> is A member of the class of isocoumarins that is 1H-isochromen-1-one substituted by a 2,4-dioxopentyl group at position 3 and by hydroxy groups at positions 6 and 8. It has the role of Aspergillus metabolite . It is also related to or classified as phenols  . It is also related to or classified as isocoumarins , methyl ketone , heptaketide , beta-diketone .


The molecule <smiles>C=CCN1C(=O)C2=C(N=C1SCC3=CC4=C(C=C3)OCO4)SC=C2C5=CC=CO5</smiles> <smiles>C=CCN1C(=O)C2=C(N=C1SCC3=CC4=C(C=C3)OCO4)SC=C2C5=CC=CO5</smiles> is 2-(1,3-benzodioxol-5-ylmethylthio)-5-(2-furanyl)-3-prop-2-enyl-4-thieno[2,3-d]pyrimidinone. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>NCCCCCN</smiles> <smiles>NCCCCCN</smiles> is an alkane-alpha,omega-diamine comprising a straight-chain pentane core with amino substitutents at positions 1 and 5. A colourless syrupy liquid diamine with a distinctive unpleasant odour, it is a homologue of putresceine and is formed by the bacterial decarboxylation of lysine that occurs during protein hydrolysis during putrefaction of animal tissue. It is also found in plants such as soyabean. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of Daphnia magna metabolite . It is also related to or classified as alkane-alpha,omega-diamine .


The molecule <smiles>C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O)O</smiles> is a member of the class of quinomethanes that is 3-methylidene-6-oxocyclohexa-1,4-diene-1-carboxylic acid in which the methylidene hydrogens are replaced by 4-carboxy-3-hydroxyphenyl groups. The trisodium salt is the biological stain 'chrome violet CG' while the triammonium salt is 'aluminon'. It has a role as a histological dye, an insulin-like growth factor receptor 1 antagonist and a fluorochrome. It is a monohydroxybenzoic acid, a member of quinomethanes and a tricarboxylic acid. It is a conjugate acid of an aurintricarboxylate.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]([C@H](CO)O)[C@@H]([C@@H](CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O</smiles> is a glycosyl alditol that is D-glucitol in which the hydroxy groups at positions 3 and 4 have been converted to the corresponding 6-deoxy-alpha-L-galactopyranoside (also known as alpha-L-fucoside) and beta-D-galactopyranoside, respectively. It is a galactoside and a glycosyl alditol. It derives from a D-glucitol.


The molecule <smiles>COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a glycosyloxyisoflavone that is tectorigenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a hydroxyisoflavone, a methoxyisoflavone, a monosaccharide derivative and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a tectorigenin.


The molecule <smiles>O[C@H](COP([O-])([O-])=O)C(=O)C([O-])=O</smiles> <smiles>O[C@H](COP([O-])([O-])=O)C(=O)C([O-])=O</smiles> is trianion of (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid arising from deprotonation of both the carboxyl and phosphate functions. It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1[C@@]2(C(C=C(C1)C)=C(CC[C@H]2C)C(C)C)[H]</smiles> <smiles>C1[C@@]2(C(C=C(C1)C)=C(CC[C@H]2C)C(C)C)[H]</smiles> is A sesquiterpene that is (8aR)-1,2,3,7,8,8a-hexahydronaphthalene which is substituted at positions 2 and 5 by methyl groups and at position 8 by an isopropyl group (the 1R,8aS-diastereoisomer). It has the role of volatile oil component . It has the role of plant metabolite .  It is also related to or classified as sesquiterpene  . It is also related to or classified as hexahydronaphthalenes .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4C(=O)O</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4C(=O)O</smiles> is 2-[[(5S,6R,9R)-14-[[(2-fluoroanilino)-oxomethyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)C3=CC=CO3</smiles> <smiles>CCOC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)C3=CC=CO3</smiles> is 3-[[2-furanyl(oxo)methyl]amino]-1H-indole-2-carboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>OC1=C(O)C(O)=C(C=C1)C(=O)C1=CC=CC=C1</smiles> <smiles>OC1=C(O)C(O)=C(C=C1)C(=O)C1=CC=CC=C1</smiles> is A benzenetriol that is benzophenone in which one of the phenyl groups is substituted by hydroxy groups at positions 2, 3, and 4. It is a redox mediator. It has the role of quorum sensing inhibitor . It has the role of drug metabolite . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of human urinary metabolite . It has the role of rat metabolite . It is also related to or classified as benzenetriol , hydroxybenzophenone .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched tetrasaccharide comprising D-galactose at the reducing end with an alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is also related to or classified as tetrasaccharide  .


The molecule <smiles>CCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl</smiles> is an ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate that has R configuration. A proherbicide for quizalofop-P, it is used to control annual and perennial grass weeds in a variety of crops, including potatoes, sugar beet, peanuts, cotton and flax. It has a role as a proherbicide and an agrochemical. It is an ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate and a quinoxaline herbicide. It derives from a quizalofop-P. It is an enantiomer of a (S)-quizalofop-ethyl.


The molecule <smiles>C[C@H](C(=O)N[C@H](C)C(=O)O)N</smiles> is a dipeptide comprising D-alanine with a D-alanyl residue attached to the alpha-nitrogen. It is a component of bacterial peptidoglycan and forms an important target for development of antibacterial drugs. It has a role as an Escherichia coli metabolite. It is a tautomer of a D-alanyl-D-alanine zwitterion.


The molecule <smiles>C1C[C@@H]2CN(C(=O)C3=CC=CC(=C23)C1)[C@@H]4CN5CCC4CC5</smiles> is an organic heterotricyclic compound that is an antiemetic used (as its hydrochloride salt) in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has a role as an antiemetic and a serotonergic antagonist. It is a delta-lactam, an organic heterotricyclic compound and an azabicycloalkane. It is a conjugate base of a palonosetron(1+).


The molecule <smiles>CN(C)CC[C@H](CSC1=CC=CC=C1)NC1=C(C=C(C=C1)S(=O)(=O)NC(=O)C1=CC=C(C=C1)N1CCN(CC2=CC=CC=C2C2=CC=C(Cl)C=C2)CC1)[N+]([O-])=O</smiles> <smiles>CN(C)CC[C@H](CSC1=CC=CC=C1)NC1=C(C=C(C=C1)S(=O)(=O)NC(=O)C1=CC=C(C=C1)N1CCN(CC2=CC=CC=C2C2=CC=C(Cl)C=C2)CC1)[N+]([O-])=O</smiles> is A biphenyl that is 4-chloro-1,1'-biphenyl substituted by a (4-{4-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzene-1-sulfonyl)carbamoyl]phenyl}piperazin-1-yl)methyl group at position 2'. It is a BH3-mimetic drug which targets the anti-apoptotic B-cell lymphoma-2 (BCL-2) family proteins, including BCL-2, BCL-xL, and BCL-w, and induces apoptosis in cancer cells. It has the role of B-cell lymphoma 2 inhibitor . It has the role of antineoplastic agent . It has the role of anti-allergic agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer .       It is also related to or classified as N-sulfonylcarboxamide  . It is also related to or classified as biphenyls , aryl sulfide , C-nitro compound , N-arylpiperazine , secondary amino compound , monochlorobenzenes , aromatic amine , tertiary amino compound .


The molecule <smiles>[O-]C(=O)c1ccccc1NC(=O)c1ccccc1</smiles> <smiles>[O-]C(=O)c1ccccc1NC(=O)c1ccccc1</smiles> is A benzoate that is the conjugate base of N-benzoylanthranilic acid arising from deprotonation of the carboxy group. Its functional parent is anthranilate . It is also related to or classified as amidobenzoate , benzoates .


The molecule <smiles>C=1(C=C(C(O)=CC1)O)CC[NH2+]C</smiles> <smiles>C=1(C=C(C(O)=CC1)O)CC[NH2+]C</smiles> is major microspecies at pH 7.3. It is a conjugate acid of epinine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>COCC1=CC=CC=C1CCC(/C=C/C2C(CC(=O)C2SCCCSCC(=O)O)O)O</smiles> <smiles>COCC1=CC=CC=C1CCC(/C=C/C2C(CC(=O)C2SCCCSCC(=O)O)O)O</smiles> is ono-AE1-329 is a novel agonist of the prostaglandin PGE2 receptor EP4. It is also related to or classified as organic molecular entity .


The molecule <smiles>C12=C(OC(=CC1=O)C3=CC(=CC=C3)O)C(=C(C=C2)[O-])OC</smiles> <smiles>C12=C(OC(=CC1=O)C3=CC(=CC=C3)O)C(=C(C=C2)[O-])OC</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CCCNC(=O)NC[C@@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> <smiles>CCCNC(=O)NC[C@@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> is 1-[[(2S,3R,4S)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-propylurea. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C</smiles> is A steroid glucosiduronic acid that is calcidiol in which the hydroxy hydrogen at position 3 has been replaced by a beta-D-glucuronyl residue. It has the role of human xenobiotic metabolite . Its functional parent is calcidiol . It is a conjugate acid of calcidiol 3-O-(beta-D-glucuronate) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , D3 vitamins .


The molecule <smiles>C[C@]1(CC[C@@]2(C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O)C=C</smiles> is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing two additional hydroxy substituents at the 3alpha- and 9beta-positions. It has a role as a plant metabolite.


The molecule <smiles>CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)[O-])C</smiles> is a monocarboxylic acid anion that is the conjugate base of dehydroabietic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a dehydroabietic acid.


The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@@H](O1)C(/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a hepoxilin anion that is the conjugate base of hepoxilin B3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a hepoxilin B3.


The molecule <smiles>OC(=O)CCCCCCC(C)C</smiles> <smiles>OC(=O)CCCCCCC(C)C</smiles> is 8-methyl Nonanoic acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC[NH+]=C(N)N)[NH3+])C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)[O-]</smiles> is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [des-Arg(9)]-bradykinin; major species at pH 7.3. It has a role as a bradykinin receptor B2 agonist. It is a conjugate acid of a [des-Arg(9)]-bradykinin.


The molecule <smiles>O[C@]1([C@@]2([C@]([C@@H](CC1)C(C)C)(C=C(CC2)C)[H])[H])C</smiles> <smiles>O[C@]1([C@@]2([C@]([C@@H](CC1)C(C)C)(C=C(CC2)C)[H])[H])C</smiles> is A cadinane sesquiterpenoid that consists of 1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1R,4S,4aR,8aS)-configuration. It has the role of plant metabolite . It has the role of algal metabolite .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as octahydronaphthalenes , cadinane sesquiterpenoid .


The molecule <smiles>O=C([O-])[C@H](O)CCSC</smiles> <smiles>O=C([O-])[C@H](O)CCSC</smiles> is published in DOI:10.1104/pp.116.1.369. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>OP([O-])(=O)OP(O)(=O)OP(O)([O-])=O</smiles> <smiles>OP([O-])(=O)OP(O)(=O)OP(O)([O-])=O</smiles> is A divalent inorganic anion obtained by removal of two protons from triphosphoric acid. It is a conjugate acid of triphosphate(3-) . It is also related to or classified as triphosphate ion , divalent inorganic anion .


The molecule <smiles>OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP([O-])([O-])=O</smiles> <smiles>OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP([O-])([O-])=O</smiles> is dianion of D-galactitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)O)(C)C)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)O)(C)C)[H])[H])C</smiles> is A steroid glucosiduronic acid that is calcidiol in which the hydroxy hydrogen at position 25 has been replaced by a beta-D-glucuronyl residue. It has the role of human xenobiotic metabolite . Its functional parent is calcidiol . It is a conjugate acid of calcidiol 25-O-(beta-D-glucuronate) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , D3 vitamins .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)OC)O)OC)O)O)O)OC)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC)OC)O)O</smiles> is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC</smiles> is 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a heptadecanoic acid. It is a tautomer of a 1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 4-chlorophenylthio group. It has a role as a protein kinase agonist. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, an organochlorine compound and an aryl sulfide. It derives from a 3',5'-cyclic AMP.


The molecule <smiles>CCCCCCCCc1ccc(cc1)-c1c(-c2ccc(CCCCCCCC)cc2)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c2c1-c1ccc(Br)cc1)c34</smiles> <smiles>CCCCCCCCc1ccc(cc1)-c1c(-c2ccc(CCCCCCCC)cc2)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c2c1-c1ccc(Br)cc1)c34</smiles> is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by 4-octylphenyl groups. It is also related to or classified as organobromine compound  .


The molecule <smiles>CCCCCCCC\C=C\CCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCC\C=C\CCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of elaidic acid; shown to exert detrimental effects on mitochondrial lipid composition and function. It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)C=C3C(=O)N=C(S3)N</smiles> <smiles>CC(=O)NC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)C=C3C(=O)N=C(S3)N</smiles> is 4-acetamidobenzenesulfonic acid [3-[(2-amino-4-oxo-5-thiazolylidene)methyl]phenyl] ester. It is also related to or classified as benzenesulfonate ester  .


The molecule <smiles>O1C(OC2C(O)C(OC3OCC(O)(C)C(C3O)NC)C(O)CC2N)C(N)CCC1C(N)C</smiles> <smiles>O1C(OC2C(O)C(OC3OCC(O)(C)C(C3O)NC)C(O)CC2N)C(N)CCC1C(N)C</smiles> is SU-1. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CCC(F)(F)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CCC(F)(F)F</smiles> is LSM-39706. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O</smiles> is a myo-inositol trisphosphate having the three phosphate groups at the 3-, 4-, and 6-positions. It derives from a myo-inositol.


The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)(C)O</smiles> is A hydroxycalciol that is calciol in which the hydrogen at position 25 has been replaced by a hydroxy group. A prehormone resulting from the oxidation of calciol in the liver, it is further hydroxylated in the kidney to give calcitriol, the active form of vitamin D3. It has the role of metabolite . It has the role of bone density conservation agent . It has the role of nutraceutical . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as diol  . It is also related to or classified as hydroxycalciol  . It is also related to or classified as D3 vitamins .


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-])OP(=O)([O-])OP(=O)([O-])[O-])O)N=C(NC2=O)N</smiles> is a ribonucleoside triphosphate oxoanion that is the heptaanion of guanosine 3'-diphosphate 5'-triphosphate. It is a conjugate base of a guanosine 3'-diphosphate 5'-triphosphate hexaanion.


The molecule <smiles>COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O</smiles> is a methoxyisoflavone that is isoflavone substituted at positions 4' and 7 by hydroxy and methoxy groups respectively. It has a role as a metabolite, a bone density conservation agent and an apoptosis inhibitor. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a daidzein.


The molecule <smiles>C[C@@H]1CCC[C@@]2([C@]13C[C@@H](CC2)C(O3)(C)C)C</smiles> is a eudesmane sesquiterpenoid that is octahydro-2H-3,9a-methano-1-benzoxepine substituted by methyl groups at positions 2, 2, 5a and 9 (the 3R,5aS,9R,9aS stereoisomer). It has a role as a metabolite. It is an organic heterotricyclic compound, a bridged compound, a eudesmane sesquiterpenoid and a cyclic ether.


The molecule <smiles>[O-]C(=O)[C@@H]1CCC[NH2+]C1</smiles> <smiles>[O-]C(=O)[C@@H]1CCC[NH2+]C1</smiles> is the zwitterion resulting from the transfer of a proton from the carboxylic acid group to the amino group of (R)-nipecotic acid. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C12=C(N=C(N1CCCC#C)CC3=C(C(=C(C(=C3)OC)OC)OC)Cl)C(=NC(=N2)F)N</smiles> <smiles>C12=C(N=C(N1CCCC#C)CC3=C(C(=C(C(=C3)OC)OC)OC)Cl)C(=NC(=N2)F)N</smiles> is A member of the class of 6-aminopurines that is 2-fluoroadenine carrying additional 2-chloro-3,4,5-trimethoxybenzyl and pent-4-yn-1-yl substituents at positions 8 and 9 respectively. It has the role of antineoplastic agent . It has the role of Hsp90 inhibitor . Its functional parent is adenine . It is also related to or classified as 6-aminopurines  . It is also related to or classified as organofluorine compound  .  It is also related to or classified as acetylenic compound  . It is also related to or classified as methoxybenzenes , monochlorobenzenes .


The molecule <smiles>S(=O)(CC1=NC=C(C(OC)=C1C)C)C=2NC3=C(N2)C=CC(O)=C3</smiles> <smiles>S(=O)(CC1=NC=C(C(OC)=C1C)C)C=2NC3=C(N2)C=CC(O)=C3</smiles> is 5'-O-Desmethyl omeprazole. It is also related to or classified as sulfoxide  . It is also related to or classified as benzimidazoles .


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


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has the role of epitope . It is also related to or classified as alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-D-Glcp  . It is also related to or classified as galactosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CCNC(C)CC1=CC(=CC=C1)C(F)(F)F</smiles> is a secondary amino compound that is 1-phenyl-propan-2-amine in which one of the meta-hydrogens is substituted by trifluoromethyl, and one of the hydrogens attached to the nitrogen is substituted by an ethyl group. It binds to the serotonin reuptake pump, causing inhbition of serotonin uptake and release of serotonin. The resulting increased levels of serotonin lead to greater serotonin receptor activation which in turn lead to enhancement of serotoninergic transmission in the centres of feeding behavior located in the hypothalamus. This suppresses the appetite for carbohydrates. Fenfluramine was used as the hydrochloride for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension. It has a role as a serotonin uptake inhibitor, a serotonergic agonist and an appetite depressant. It is a secondary amino compound and a member of (trifluoromethyl)benzenes.


The molecule <smiles>C(CC(=O)[O-])/C=C\\C/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCO)O</smiles> is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a dihydroxydocosahexaenoate and an omega-hydroxy fatty acid anion. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoate.


The molecule <smiles>CC1=C(C=C(C=C1)C2=NN=C(O2)C)C3=CC=C(C=C3)C(=O)NC4=CC=CC(=C4)C#N</smiles> is a member of the class of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-4-carboxylic acid with the amino group of 3-cyanoaniline. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, a member of biphenyls, a member of 1,3,4-oxadiazoles and a nitrile.


The molecule <smiles>CCC(=[NH2+])C([O-])=O</smiles> <smiles>CCC(=[NH2+])C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the imino group of 2-iminobutanoic acid. It is also related to or classified as a 2-iminiocarboxylate  . It is also related to or classified as zwitterion  .


The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@H]1C)C)OC)C</smiles> is 1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-39709. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)C(CCCNC(=N)N)=O</smiles> <smiles>OC(=O)C(CCCNC(=N)N)=O</smiles> is A 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which one of the methyl hydrogens is substituted by a carbamimidamido group. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is valeric acid . It is a conjugate acid of 5-guanidino-2-oxopentanoate . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>C/1(\C(N(N=C1C2=CC=CC=C2)C3=CC=CC(=C3)C(O)=O)=O)=C\C4=CC=C(C=C4)C5=CC=CC=C5</smiles> <smiles>C/1(\C(N(N=C1C2=CC=CC=C2)C3=CC=CC(=C3)C(O)=O)=O)=C\C4=CC=C(C=C4)C5=CC=CC=C5</smiles> is 3-[(4Z)-5-Oxo-3-phenyl-4-[(4-phenylphenyl)methylidene]pyrazol-1-yl]benzoic acid. It has the role of anticoronaviral agent . It is also related to or classified as diarylheptanoid .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide consisting of beta-D-galactose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is also related to or classified as galactosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A in which residue 9 (N-methylleucine) has undergone oxidation so a to introduce a hydroxy group at the carbon bearing the two methyl groups. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)OS(=O)(=O)O)O</smiles> is a heparin disaccharide that is 2-N-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 2-O-sulfo-alpha-L-idopyranuronic acid. Sequence: IdoA(2-OSO3)-GlcNSO3. It is a heparin disaccharide, an oligosaccharide sulfate and an amino disaccharide. It derives from a HP_dp02_0003.


The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OC(=O)CCC(=O)O</smiles> is a sterol ester that is the O-succinoyl derivative of etiocholanolone. It is a 17-oxo steroid, a sterol ester, a dicarboxylic acid monoester and a hemisuccinate.


The molecule <smiles>O(C=1C=C(NC(=O)/C=C/C2=CC(OC)=C(O)C=C2)C(=CC1O)C(O)O)C</smiles> <smiles>O(C=1C=C(NC(=O)/C=C/C2=CC(OC)=C(O)C=C2)C(=CC1O)C(O)O)C</smiles> is Avenanthramide A2. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C(NC(CCC(C(=O)O)N)=O)(C[Se]C)C(O)=O</smiles> <smiles>C(NC(CCC(C(=O)O)N)=O)(C[Se]C)C(O)=O</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 the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is glutamic acid . Its functional parent is Se-methylselenocysteine . It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@H](OC1=CC(=CC(F)=C1NC(C)=O)C(=O)N[C@H]1CC[C@H](O)CC1)C1=CC=CC=C1</smiles> <smiles>C[C@H](OC1=CC(=CC(F)=C1NC(C)=O)C(=O)N[C@H]1CC[C@H](O)CC1)C1=CC=CC=C1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-acetamido-3-fluoro-5-[(1S)-1-phenylethoxy]benzoic acid with the amino group of trans-4-aminocyclohexanol. It is a potent pan-BD2 bromodomain inhibitor. It has the role of bromodomain-containing protein 4 inhibitor . It has the role of antineoplastic agent . It is also related to or classified as secondary carboxamide  .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as acetamides , benzamides , cyclohexanols , aromatic ether , benzenes .


The molecule <smiles>OC(=O)CNC(=O)c1ccccc1</smiles> <smiles>OC(=O)CNC(=O)c1ccccc1</smiles> is an N-acylglycine in which the acyl group is specified as benzoyl. It has the role of uremic toxin . It has the role of human blood serum metabolite . It is a conjugate acid of N-benzoylglycinate . It is also related to or classified as N-acylglycine  .


The molecule <smiles>O=C1N(CCN1CC(=O)NCCC)CC2=CC=CC=C2</smiles> <smiles>O=C1N(CCN1CC(=O)NCCC)CC2=CC=CC=C2</smiles> is 2-(3-benzyl-2-oxoimidazolidin-1-yl)-N-propylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>N[C@@H](CCC(=O)NCCC#N)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)NCCC#N)C(O)=O</smiles> is A nitrile that is L-glutamine in which one of the hydrogens attached to the amide nitrogen is replaced by a 2-cyanoethyl group. It has the role of mouse metabolite . Its functional parent is beta-aminopropionitrile . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as aliphatic nitrile  . It is also related to or classified as L-glutamine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCCCCCCC(CC(=O)[O-])O</smiles> is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy saturated fatty acid anion, a medium-chain fatty acid anion and a 3-hydroxy fatty acid anion. It is a conjugate base of a 3-hydroxydecanoic acid.


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)O)(C)C)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)O)(C)C)[H])[H])C</smiles> is A steroid glucosiduronic acid that is calcitriol in which the hydroxy hydrogen at position 25 has been replaced by a beta-D-glucuronyl residue. It has the role of human xenobiotic metabolite . Its functional parent is calcitriol . It is a conjugate acid of calcitriol 25-O-(beta-D-glucuronate) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , D3 vitamins .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4F)O</smiles> is a fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-fluorobenzoic acid. It derives from a benzoyl-CoA and a 2-fluorobenzoic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O)O</smiles> is alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac in which the sialyl residue at the reducing end has beta anomeric configuration. It has a role as an epitope.


The molecule <smiles>[C@@H]1(C[C@@H](C/C(/C1=C)=C/C=C\2/[C@]3([C@](CCC2)([C@](CC3)([C@@H](/C=C/[C@@H](O)C4CC4)C)[H])C)[H])O)O</smiles> <smiles>[C@@H]1(C[C@@H](C/C(/C1=C)=C/C=C\2/[C@]3([C@](CCC2)([C@](CC3)([C@@H](/C=C/[C@@H](O)C4CC4)C)[H])C)[H])O)O</smiles> is A seco-cholestane that is 26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene carrying additional hydroxy substituents at positions 1, 3 and 24. It is used (as its hydrate) in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has the role of antipsoriatic . It has the role of drug allergen .  It is also related to or classified as secondary alcohol  . It is also related to or classified as triol , seco-cholestane , hydroxy seco-steroid , cyclopropanes .


The molecule <smiles>CCCCCCCCC=C</smiles> <smiles>CCCCCCCCC=C</smiles> is an alkene that is decane containing one double bond at position 1. It has the role of metabolite . It is also related to or classified as alkene  .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)NC(C)C)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)NC(C)C)C</smiles> is (4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate and carboxy groups of UDP-L-iduronic acid; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4CCCC4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4CCCC4</smiles> is (8R,9R,10R)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)OC)C(=C1)OC)O)O</smiles> <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)OC)C(=C1)OC)O)O</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', methoxy group at positions 4 and 6' and a prenyl group at position 3'. Its functional parent is trans-chalcone . It is a conjugate acid of 4-O-methylxanthohumol(1-) . It is also related to or classified as chalcones  . It is also related to or classified as resorcinols , aromatic ether .


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O</smiles> is a glycosyloxyflavone that is apigenin substituted by a beta-L-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is a dihydroxyflavone, a glycosyloxyflavone, a monosaccharide derivative and a beta-L-glucoside. It derives from an apigenin. It is an enantiomer of an apigenin 7-O-beta-D-glucoside.


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is heptadecanoic acid in which the 16-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a heptadecanoic acid.


The molecule <smiles>C(CCCCCCCCCCCCCCCCO)CCCCCCCCCCCCCCCC(=O)O</smiles> is an omega-hydroxy fatty acid that is tritriacontanoic acid (C33) acid) substituted by a hydroxy group at position 33.


The molecule <smiles>NC(=N)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>NC(=N)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O</smiles> is the 4-nitroanilide of N-benzoyl-D-arginine. It is also related to or classified as secondary carboxamide  . It is also related to or classified as N-benzoyl-D-arginines , C-nitro compound .


The molecule <smiles>C/1(C=C2C(=C\C1=N\NC(N)=O)CC(S(=O)(=O)[O-])N2C)=O.[Na+].O.O.O</smiles> <smiles>C/1(C=C2C(=C\C1=N\NC(N)=O)CC(S(=O)(=O)[O-])N2C)=O.[Na+].O.O.O</smiles> is carbazochrome sodium sulfonate. Its functional parent is carbazochrome .  It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as indoles .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> is N-[(4R,7R,8R)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CC(=O)N(C1)CC(=O)N</smiles> <smiles>C1CC(=O)N(C1)CC(=O)N</smiles> is Piracetam. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC5=C(C=C4)OCO5</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC5=C(C=C4)OCO5</smiles> is N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)OC)C</smiles> <smiles>CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)OC)C</smiles> is 5-methoxy-3-methyl-1H-indole-2-carboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO</smiles> is A 17alpha-hydroxy-C21-steroid that is pregn-4-ene substituted by oxo groups at positions 3 and 20 and hydroxy groups at positions 11, 17 and 21. Cortisol is a corticosteroid hormone or glucocorticoid produced by zona fasciculata of the adrenal cortex, which is a part of the adrenal gland. It is usually referred to as the "stress hormone" as it is involved in response to stress and anxiety, controlled by corticotropin-releasing hormone (CRH). It increases blood pressure and blood sugar, and reduces immune responses. It has the role of anti-inflammatory drug . It has the role of anti-asthmatic drug . It has the role of anti-allergic agent . It has the role of mouse metabolite . It has the role of human metabolite . It has the role of drug allergen . It is also related to or classified as 17alpha-hydroxy-C21-steroid  . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as glucocorticoid , 21-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)O</smiles> is a threonine derivative that is L-threonine in which one of the amino hydrogens is substituted by and adenyloxycarbonyl group It is a purine ribonucleoside 5'-monophosphate and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C</smiles> is amide formed between amoxicillin and benzylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It contains an amoxicilloyl group.


The molecule <smiles>C1=C(C=C(C2=C1C(=O)C3=CC4=C(C(C(O4)O)CCO)C(=C3C2=O)O)O)O</smiles> is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 2-hydroxyethyl group. An intermediate in the biosynthesis of aflatoxin. It is an anthrafuran, a lactol and a versiconal.


The molecule <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NC(C)C(O)=O)C)[H])[H])C</smiles> <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NC(C)C(O)=O)C)[H])[H])C</smiles> is Alanine conjugated cholic acid. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>OC(=O)CNC(=O)OCc1ccccc1</smiles> <smiles>OC(=O)CNC(=O)OCc1ccccc1</smiles> is A derivative of glycine having a benzyloxycarbonyl protecting group attached to the nitrogen. It is a conjugate acid of N-benzyloxycarbonylglycinate . It is also related to or classified as N-acylglycine  .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-chlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> is Alanine conjugated chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO</smiles> is A C21-steroid that is pregn-4-ene substituted by hydroxy groups at positions 17 and 21 and oxo group at positions 3, 11 and 20. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .     It is also related to or classified as 11-oxo steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>C1=CC(=C(C=C1N)[N+](=O)[O-])N</smiles> is a primary amino compound that is p-phenylenediamine in which one of the hydrogens attached to the benzene ring is replaced by a nitro group. It is a cosmetic hair dye intermediate that is used in permanent hair colouring products (diluted 1:1 with an oxidising agent prior to application). It is a C-nitro compound and a primary amino compound. It derives from a 1,4-phenylenediamine.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 5-hydroxypentanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 5-hydroxypentanoic acid. It is a conjugate acid of an oscr#9(1-).


The molecule <smiles>C1=CC=C(C=C1)CC2=CC(=O)C(=CN2C3=CC=CC=C3)C(=O)N</smiles> is a member of the class of 4-pyridones that is N-phenylpyridin-4-one which is substituted by a benzyl group at position 2 and an aminocarbonyl group at position 5. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a monocarboxylic acid amide, a member of 4-pyridones and a biaryl.


The molecule <smiles>Clc1c2COC(=O)c2c(Cl)c(Cl)c1Cl</smiles> <smiles>Clc1c2COC(=O)c2c(Cl)c(Cl)c1Cl</smiles> is A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one in which all or the hydrogens attached to the benzene ring are replaced by chlorines. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has the role of melanin synthesis inhibitor . It has the role of antifungal agrochemical . Its functional parent is 2-benzofuran-1(3H)-one . It is also related to or classified as tetrachlorobenzene  .  It is also related to or classified as propan-1-ol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterobicyclic compound .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)NC(C)C)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)NC(C)C)C</smiles> is (4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC(=CC=C5)F)O</smiles> <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC(=CC=C5)F)O</smiles> is (3-fluorophenyl)-[(8S,9R,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> is N-[(5S,6R,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC1=NC=CN=C1</smiles> is a member of the class of pyrazines that is pyrazine in which one of the hydrogens is replaced by an ethyl group. Found particularly in cereals and cereal products, it is present in baked or fried potato, bread, roasted peanuts, and cooked shrimp, as well as cocoa, coffee, and tea. It has a musty, nutty, buttery, peanut odor and a chocolate-peanut taste. It has a role as a fragrance, a flavouring agent and a Maillard reaction product.


The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@@H](O1)C(/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a hepoxilin having (5Z,9E,14Z) double bond stereochemistry, a 10-hydroxy substituent and an (11S,12S)-epoxy group. It has a role as a human xenobiotic metabolite and an algal metabolite. It is a hepoxilin, an epoxy fatty acid, a long-chain fatty acid, a trienoic fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an all-cis-icosa-5,8,14-trienoic acid. It is a conjugate acid of a hepoxilin B3(1-).


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)N[C@@H](CS)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-[4-(indol-3-yl)butanoyl]-L-cysteine. The major species at pH 7.3. It is a conjugate base of a N-[4-(indol-3-yl)butanoyl]-L-cysteine.


The molecule <smiles>NC(CC([O-])=O)C([O-])=O</smiles> <smiles>NC(CC([O-])=O)C([O-])=O</smiles> is A C4-dicarboxylate that is the dianion obtained by the deprotonation of both the carboxy groups of aspartic acid. It has the role of fundamental metabolite .  It is also related to or classified as C4-dicarboxylate  . It is also related to or classified as aspartate .


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


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)O)N</smiles> is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by an N-hydroxy-2-(indol-3-yl)ethanimidoyl group. It is a N-hydroxyimidothioate, a S-conjugate, a dipeptide and a member of indoles. It derives from a L-cysteinylglycine. It is a tautomer of a S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine zwitterion.


The molecule <smiles>CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCC(=O)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 short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of butyric acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is coenzyme A . Its functional parent is butyric acid . It is a conjugate acid of butyryl-CoA(4-) . It is also related to or classified as butanoyl-CoAs  .


The molecule <smiles>CC1=C(C=C2CC[C@@](OC2=C1C)(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O</smiles> is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 7 and 8 and a farnesyl chain at position 2. It has a role as an antioxidant, an antineoplastic agent and a plant metabolite. It is a tocotrienol and a vitamin E.


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man1GlcNAc2 linear trisaccharide beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a dolichyl diphosphooligosaccharide and a glucosamine oligosaccharide. It is a conjugate acid of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).


The molecule <smiles>C1C(=C(C(=O)C[C@]1(CO)O)[O-])O</smiles> is an organic anion obtained by deprotonation of one of the hydroxy groups of (S)-demethyl-4-deoxygadusol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-demethyl-4-deoxygadusol.


The molecule <smiles>CCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C)C(=O)C3=CC=CC=C3F</smiles> <smiles>CCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C)C(=O)C3=CC=CC=C3F</smiles> is 2-fluoro-N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1(=CC(=C(C(=C1)OC)C(=C(S(CC2=CC=C(C(=C2)NCC([O-])=O)OC)(=O)=O)[H])[H])OC)OC</smiles> <smiles>C1(=CC(=C(C(=C1)OC)C(=C(S(CC2=CC=C(C(=C2)NCC([O-])=O)OC)(=O)=O)[H])[H])OC)OC</smiles> is A monocarboxylic acid anion that is the conjugate base of N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine, obtained by the deprotonation of the carboxy group. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>OC(C(OC(=O)/C=C/C1=CC(O)=C(O)C=C1)C(O)=O)(CC(O)=O)C(O)=O</smiles> <smiles>OC(C(OC(=O)/C=C/C1=CC(O)=C(O)C=C1)C(O)=O)(CC(O)=O)C(O)=O</smiles> is 2-O-Caffeoylhydroxycitric acid. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC1OC(OC(O1)C)C</smiles> is a trioxane that is 1,3,5-trioxane substituted by methyl groups at positions 2, 4 and 6. It has a role as a sedative.


The molecule <smiles>C1(C)(C)CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)CO</smiles> <smiles>C1(C)(C)CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)CO</smiles> is A retinoid that consists of all-trans-retinoic acid bearing an hydroxy substituent at position 18. It has the role of human xenobiotic metabolite . Its functional parent is all-trans-retinoic acid . It is a conjugate acid of all-trans-18-hydroxyretinoate . It is also related to or classified as retinoid  . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>[H+].C[C@@]1(N(C(CO1)(C)C)C(=O)N2C=CN=C2)CCCC3=CC=C(C=C3)Cl</smiles> is an organic cation obtained by protonation of the imidazole group of (S)-oxpoconazole. It is a conjugate acid of a (S)-oxpoconazole. It is an enantiomer of a (R)-oxpoconazole(1+).


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


The molecule <smiles>C1=C(C(=C(C(=C1Cl)Cl)CN)O)Cl</smiles> is a member of the class of trichlorophenols that is phenol substituted by chloro groups at positions 3, 4 and 6 and an aminomethyl group at position 2. It is a member of trichlorophenols and a primary amino compound. It derives from a benzylamine.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-cyclohexyl-3-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)=CCC[C@]1(C)[C@H]2CC[C@H](C2)C1=C</smiles> <smiles>CC(C)=CCC[C@]1(C)[C@H]2CC[C@H](C2)C1=C</smiles> is A sesquiterpene and carbobicyclic compound that is bicyclo[2.2.1]heptane in which the hydrogens at position 3 are substituted by a methylidene group, while the 2-exo- and 2-endo- hydrogens are subsitituted by 2-methylpent-2-en-5-yl and methyl groups, respectively (the 1S,2R,4R enantiomer). It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , bridged compound , carbobicyclic compound .


The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C\C(O)=O</smiles> <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C\C(O)=O</smiles> is A retinoic acid in which the exocyclic double bonds have 7E,9Z,11E,13E geometry. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of keratolytic drug . It has the role of retinoid X receptor agonist . It is a conjugate acid of 9-cis-retinoate . It is also related to or classified as retinoic acid  .


The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O</smiles> is an iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1 and 7 by hydroxy and methyl groups respectively; the aglycone of 7-deoxyloganic acid. It has a role as a plant metabolite. It is an iridoid monoterpenoid, a cyclopentapyran and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 7-deoxyloganetate.


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])OS(=O)(=O)O)O</smiles> is an aryl sulfate that is 4-nitrocatechol in which the hydroxy group that is meta to the nitro group has been converted into the corresponding hydrogen sulfate. It is used (commonly as its dipotassium salt) as a chromogenic substrate for sulphatase. It has a role as a chromogenic compound. It is a member of 4-nitrophenols and an aryl sulfate. It derives from a 4-nitrocatechol.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C</smiles> is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has a role as a metabolite, an antineoplastic agent and a radical scavenger. It is an acetate ester and a member of resorcinols. It derives from a 6-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,2,4-triol.


The molecule <smiles>[H][C@@]12C[C@@]3(C)CCC(C)(C)[C@@]3([H])[C@]1([H])CC[C@@]1(C)[C@H](O)CC[C@@]21C</smiles> <smiles>[H][C@@]12C[C@@]3(C)CCC(C)(C)[C@@]3([H])[C@]1([H])CC[C@@]1(C)[C@H](O)CC[C@@]21C</smiles> is A diterpenoid synthesised by a monofunctional diterpene synthase from Fusarium graminearum. It has the role of fungal metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as carbotetracyclic compound .


The molecule <smiles>OC\C=C\c1ccc(O)c(O)c1</smiles> <smiles>OC\C=C\c1ccc(O)c(O)c1</smiles> is A caffeyl alcohol in which the double bond has E geochemistry. Its functional parent is (E)-cinnamyl alcohol . It is also related to or classified as caffeyl alcohol  .


The molecule <smiles>C=1(C(C2SCC(=O)N2C3=NC(=CC(=N3)C(F)(F)F)C)=C(C=CC1)Cl)Cl</smiles> <smiles>C=1(C(C2SCC(=O)N2C3=NC(=CC(=N3)C(F)(F)F)C)=C(C=CC1)Cl)Cl</smiles> is 2-(2,6-Dichlorophenyl)-3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as dichlorobenzene  .


The molecule <smiles>NCCCCNC(N)=O</smiles> <smiles>NCCCCNC(N)=O</smiles> is an N-substituted putrescine where the N-substituent is a carbamoyl group. It is also related to or classified as N-substituted putrescine .


The molecule <smiles>OC1C2(C(C3C(C4(C(CC3O)CC(O)CC4)C)C1)CCC2C(CCC(=O)NC(CCCCN)C(O)=O)C)C</smiles> <smiles>OC1C2(C(C3C(C4(C(CC3O)CC(O)CC4)C)C1)CCC2C(CCC(=O)NC(CCCCN)C(O)=O)C)C</smiles> is Lysine conjugated cholic acid. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(\C=C\C1=C(C)C(O)CCC1(C)C)=C\C=C\C(C)=C\C(O)=O</smiles> <smiles>CC(\C=C\C1=C(C)C(O)CCC1(C)C)=C\C=C\C(C)=C\C(O)=O</smiles> is A retinoid that consists of 9-cis-retinoic acid bearing a hydroxy substituent at position 4 on the cyclohexenyl ring. Its functional parent is 9-cis-retinoic acid . It is a conjugate acid of 9-cis-4-hydroxyretinoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as retinoid  .


The molecule <smiles>CC1=C(OC(=O)C(=C1OC)OC)CCCCCCCCCCSC</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(methylsulfanyl)decyl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and an organic sulfide.


The molecule <smiles>CCCCC/C=C\\CC(=O)/C=C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an oxoicosatetraenoic acid having a 12-oxo group; and (5Z)-, (8Z), (10E)- and (14Z)-double bonds. It has a role as a mouse metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid. It is a conjugate acid of a 12-oxo-ETE(1-).


The molecule <smiles>COC1=C(C=C(C=C1)C2=C(N=CN2C3=CC=C(C=C3)S(=O)(=O)N)Cl)F</smiles> is an imidazole substituted at positions 1, 4 and 5 by 4-aminosulfonylphenyl, chloro and 3-fluoro-4-methyoxyphenyl groups respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a sulfonamide, a member of imidazoles, an organochlorine compound, an organofluorine compound and an aromatic ether.


The molecule <smiles>O=C1N2C(CCC2)C(=O)NC1CC3=CC=C(O)C=C3</smiles> <smiles>O=C1N2C(CCC2)C(=O)NC1CC3=CC=C(O)C=C3</smiles> is Cyclo(Tyr-Pro). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (8S,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>NC(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>NC(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is the L-enantiomer N-carbamoylaspartic acid. It has the role of metabolite . It is a conjugate acid of N-carbamoyl-L-aspartate(2-) .  It is also related to or classified as N-carbamoylaspartic acid  . It is also related to or classified as N-carbamoyl-L-amino acid , L-aspartic acid derivative .


The molecule <smiles>[H][C@]12CC[C@](C)(C=C)[C@H]([N+]#[C-])[C@]1([H])c1c([nH]c3cccc(c13)C2(C)C)C(C)(C)C=C</smiles> <smiles>[H][C@]12CC[C@](C)(C=C)[C@H]([N+]#[C-])[C@]1([H])c1c([nH]c3cccc(c13)C2(C)C)C(C)(C)C=C</smiles> is an ambiguine which is a (6aS,9R,10R,10aS)-9-ethenyl-10-isocyano-6,6,9-trimethyl-1-(2-methylbut-3-en-2-yl) substituted derivative of 2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole. An antimicrobial agent isolated from the cyanobacterium strain, Fischerella. It has the role of antibacterial agent . It has the role of antifungal agent . It has the role of bacterial metabolite .  It is also related to or classified as isocyanide  . It is also related to or classified as ambiguine , organic heterotetracyclic compound .


The molecule <smiles>[H]C12CC3(C)C(=O)C4(C)CC1(CCC1([H])C2(C)C=CC(=O)OC1(C)C)C31COC(=O)C1=C4</smiles> <smiles>[H]C12CC3(C)C(=O)C4(C)CC1(CCC1([H])C2(C)C=CC(=O)OC1(C)C)C31COC(=O)C1=C4</smiles> is A meroterpenoid with formula C25H30O5. It is isolated from the fungus Aspergillus stellatus. It has the role of marine metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as gamma-lactone  . It is also related to or classified as cyclic ketone , epsilon-lactone , organic heterohexacyclic compound , meroterpenoid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetyl-alpha-neuraminic acid. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)[O-]</smiles> is a linolenate that is the conjugate base of alpha-linolenic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of an alpha-linolenic acid.


The molecule <smiles>COC1=C(C2=C(C=C1)C(=O)C(=C(O2)C3=CC(=C(C=C3O)OC)O)OC)OC</smiles> is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 2' and 5' and methoxy groups at positions 3, 7, 8 and 4'. It has been isolated from the aerial parts of Mimosa diplotricha. It has a role as a plant metabolite. It is a dihydroxyflavone and a tetramethoxyflavone. It derives from a flavone.


The molecule <smiles>C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a pentahydroxyflavone that is 7-hydroxyflavonol bearing three additional hydroxy substituents at positions 2' 4' and 5. It has a role as an antioxidant, a metabolite, an antihypertensive agent, a hepatoprotective agent, a neuroprotective agent, an anti-inflammatory agent, an antineoplastic agent, an antibacterial agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an angiogenesis modulating agent. It is a pentahydroxyflavone and a 7-hydroxyflavonol.


The molecule <smiles>CCC(=N)C(O)=O</smiles> <smiles>CCC(=N)C(O)=O</smiles> is A dehydroamino acid that is 2-aminobutanoic acid in which the amino group has been oxidised to the corresponding imine.   It is also related to or classified as ketimine  . It is also related to or classified as dehydroamino acid , monocarboxylic acid .


The molecule <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(C(O)C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(C(O)C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> is Threonine conjugated chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> <smiles>CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> is LSM-39728. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@H]1C)C)OC)C</smiles> is 4-fluoro-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC(=O)OP(O)(O)=O</smiles> <smiles>CCCC(=O)OP(O)(O)=O</smiles> is an acyl monophosphate where the acyl groups is butanoyl. It is a conjugate acid of butanoyl phosphate(2-) . It is also related to or classified as acyl monophosphate  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(d18:0/24:0).


The molecule <smiles>C1=CC=C(C=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of Sirius red 4B (acid form) with two equivalents of sodium hydroxide. Used as the plasma stain in some trichrome staining methods. It has a role as a histological dye, a fluorochrome, an environmental contaminant and a poison. It contains a Sirius red 4B(2-).


The molecule <smiles>[H+].C(C(C(=O)[O-])O)C(=O)C(=O)[O-]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of 4-hydroxy-2-oxoglutaric acid resulting from partial deprotonation. It derives from a glutarate(1-). It is a conjugate base of a 4-hydroxy-2-oxoglutaric acid. It is a conjugate acid of a 4-hydroxy-2-oxoglutarate(2-).


The molecule <smiles>CCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C</smiles> <smiles>CCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


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


The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NC2CC2)C3=CC=C(C=C3)C(=O)NCC4CC4</smiles> is a dicarboxylic acid diamide obtained by condensation of the 3- and 4'-carboxy groups of 6-methyl[1,1'-biphenyl]-3,4'-dicarboxylic acid with cyclpropylamine and cyclpropylmethylamine respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of biphenyls, a dicarboxylic acid diamide, a member of benzamides and a member of cyclopropanes.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)NCC(=O)O)N</smiles> is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by a cyano(indol-3-yl)methyl group. It is a S-conjugate, a dipeptide, a member of indoles and a nitrile. It derives from a L-cysteinylglycine and an indole-3-acetonitrile. It is a tautomer of a Cys(IAN)-Gly zwitterion.


The molecule <smiles>CCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is a 1-alkyl-3-acylglycerol in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and oleoyl. It derives from an oleic acid and a 1-O-palmitylglycerol.


The molecule <smiles>C[C@@H]1CC([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1)OC(=O)C</smiles> is an organic heterohexacyclic compound that is soladulcidine carrying an acetoxy substituent at position 23 It has a role as a mouse metabolite and a rat metabolite. It is an azaspiro compound, an oxaspiro compound, a 3beta-hydroxy steroid, an acetate ester and an organic heterohexacyclic compound.


The molecule <smiles>C=12C(=NC(=NC1O)N)N=CN2C</smiles> <smiles>C=12C(=NC(=NC1O)N)N=CN2C</smiles> is A 7-methylguanine that is 7H-purine substituted by an amino group at position 2, a methyl group at position 7 and a hydroxy group at position 6. It is also related to or classified as 7-methylguanine  .


The molecule <smiles>COc1ccc(\C=C\C(O)=O)cc1OC</smiles> <smiles>COc1ccc(\C=C\C(O)=O)cc1OC</smiles> is A methoxycinnamic acid that is trans-cinnamic acid substituted by methoxy groups at positions 3' and 4' respectively. Its functional parent is trans-cinnamic acid . It is a conjugate acid of 3,4-dimethoxy-(E)-cinnamate . It is also related to or classified as methoxycinnamic acid .


The molecule <smiles>Cc1cnc2c(CCc3cc(Cl)ccc3C2=C2CCN(CC2)C(=O)Cc2ccncc2)c1</smiles> <smiles>Cc1cnc2c(CCc3cc(Cl)ccc3C2=C2CCN(CC2)C(=O)Cc2ccncc2)c1</smiles> is A benzocycloheptapyridine that consists of 8-chloro-3-methyl-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine bearing a 1-(pyridin-4-ylacetyl)piperidin-4-ylidene group at position 11.  It is also related to or classified as organochlorine compound  . It is also related to or classified as pyridines , N-acylpiperidine , benzocycloheptapyridine .


The molecule <smiles>C=1(C=C(C(=C(C1C)O)C=O)CC(C)=O)O</smiles> <smiles>C=1(C=C(C(=C(C1C)O)C=O)CC(C)=O)O</smiles> is A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3 and 6 have been replaced by a methyl and 2-oxopropyl groups, respectively. It has the role of antibacterial agent . It has the role of Aspergillus metabolite . It is also related to or classified as polyketide  . It is also related to or classified as dihydroxybenzaldehyde  . It is also related to or classified as methyl ketone .


The molecule <smiles>CCCN(CC)C(CC)C(=O)NC1=C(C=CC=C1C)C</smiles> is an amino acid amide in which 2-[ethyl(propyl)amino]butanoic acid and 2,6-dimethylaniline have combined to form the amide bond. Used as a local anaesthetic (amide caine), it has rapid onset and long action properties, similar to bupivacaine, and is given by injection during surgical procedures and during labour and delivery. It has a role as a local anaesthetic.


The molecule <smiles>C1=CC(=C(C=C1[C@H]2OC3=C4[C@@H]2C5=CC(=C(C6=CC(=C(C=C6/C=C/C7=CC8=C([C@H](C9=CC(=C(C1=CC(=C(C=C1/C=C/C(=C3)OC4=O)O)O)C(=O)O9)O)[C@H](O8)C1=CC(=C(C=C1)O)O)C(=O)O7)O)O)C(=O)O5)O)O)O</smiles> is a macrocycle isolated from the fungus Phellinus igniarius and has been shown to exhibit antioxidant activity. It has a role as an antioxidant and a fungal metabolite. It is a polyphenol, a furopyran, a delta-lactone and a macrocycle.


The molecule <smiles>[C@@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a myo-inositol pentakisphosphate comprising 1D-myo-inositol having the five phosphate groups placed in the 1-' 2-' 4-, 5- and 6-positions. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,2,4,5,6-pentakisphosphate(10-).


The molecule <smiles>[C@H](OC(CCCCCCCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O)([O-])=O)O)([O-])=O)COC(CCCCCCCCCCCCC)=O</smiles> <smiles>[C@H](OC(CCCCCCCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O)([O-])=O)O)([O-])=O)COC(CCCCCCCCCCCCC)=O</smiles> is A cardiolipin(2-) that is the conjugate base of tetramyristoyl cardiolipin obtained by deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as cardiolipin(2-)  .


The molecule <smiles>C(C1=CC=2C(C(O1)=O)=C(C=C(C2)O)O)C(C)=O</smiles> <smiles>C(C1=CC=2C(C(O1)=O)=C(C=C(C2)O)O)C(C)=O</smiles> is A member of the class of isocoumarins that is 1H-isochromen-1-one substituted by a 2-oxopropyl group at position 3 and by hydroxy groups at positions 6 and 8. It has the role of Aspergillus metabolite . It is also related to or classified as phenols  . It is also related to or classified as isocoumarins , methyl ketone , hexaketide .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C</smiles> is 1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@H](OC2=C3[C@@H](OC)C[C@@H](OC3=C(C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C2C)C)C5=CC=C(OC)C=C5)C(O)[C@@H](O)[C@H](O)C1CO</smiles> <smiles>O1[C@@H](OC2=C3[C@@H](OC)C[C@@H](OC3=C(C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C2C)C)C5=CC=C(OC)C=C5)C(O)[C@@H](O)[C@H](O)C1CO</smiles> is Eruberin C. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> is N-[(3R,9S,10R)-9-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(S)C(N)C(O)=O</smiles> <smiles>CC(C)(S)C(N)C(O)=O</smiles> is an alpha-amino acid having the structure of valine substituted at the beta position with a sulfanyl group. It is also related to or classified as thiol  . It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>C1=CC2=C(C(=C1)OP(=O)(O)O)C(=CN2)CCN</smiles> is a tryptamine alkaloid that is tryptamine carrying an additional phosphoryloxy substituent at position 4. It has a role as a fungal metabolite and a hallucinogen. It is an organic phosphate, a tryptamine alkaloid and a primary amino compound. It derives from a tryptamine. It is a conjugate acid of a norbaeocystin(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of icosanoic acid (arachidic acid). It has a role as a human metabolite. It is a long-chain fatty acid anion, a fatty acid anion 20:0 and a 2-saturated fatty acid anion. It is a conjugate base of an icosanoic acid.


The molecule <smiles>CC(=O)C1=C(C=C(C=C1O)O)O</smiles> is a benzenetriol that is acetophenone in which the hydrogens at positions 2, 4, and 6 on the phenyl group are replaced by hydroxy groups. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of acidic glycans and glycopeptides. It has a role as a MALDI matrix material and a plant metabolite. It is a methyl ketone, a benzenetriol and an aromatic ketone.


The molecule <smiles>[23Na]</smiles> <smiles>[23Na]</smiles> is the stable isotope of sodium with relative atomic mass 22.989770, 100 atom percent natural abundance and nuclear spin 3/2. It is also related to or classified as sodium atom  .


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C</smiles> is A prednisolone compound having an alpha-chloro substituent at the 7-position, an alpha-methyl substituent at the 16-position and O-propanoyl groups at the 17- and 21-positions. It has the role of anti-inflammatory drug . Its functional parent is prednisolone .  It is also related to or classified as 11beta-hydroxy steroid  . It is also related to or classified as propanoate ester  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 20-oxo steroid , steroid ester , chlorinated steroid .


The molecule <smiles>FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl</smiles> <smiles>FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl</smiles> is A benzamide obtained by formal condensation of the carboxy group of 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid with the amino group of 3,5-dichloropyridin-4-amine. Used for treatment of bronchial asthma and chronic obstructive pulmonary disease. It has the role of anti-asthmatic drug . It has the role of phosphodiesterase IV inhibitor .   It is also related to or classified as organofluorine compound  . It is also related to or classified as benzamides , aromatic ether , chloropyridine , cyclopropanes .


The molecule <smiles>CC(C)(C)C1CCC2=C(C1)SC(=C2C#N)NC(=O)C3=NOC(=C3)C4CC4</smiles> <smiles>CC(C)(C)C1CCC2=C(C1)SC(=C2C#N)NC(=O)C3=NOC(=C3)C4CC4</smiles> is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyclopropyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>OC[C@H](COP(O)(=O)OC[C@@H](CO)O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>OC[C@H](COP(O)(=O)OC[C@@H](CO)O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the secondary hydroxy groups of (R,R)-glycero-1-phospho-1'-glycerol. Its functional parent is oleic acid . It is a conjugate acid of (R,R)-2-oleoylglycero-1-phospho-1'-glycerol(1-) . It is also related to or classified as glycerophosphoglycerols .


The molecule <smiles>CC1(CCC=C(C1)[C@H]2CCC(=CC2)C=O)C</smiles> is a sesquiterpenoid that is (S)-beta-macrocarpen-15-ol in which the hydroxy group has been oxidised to an aldehyde group. The second step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. It is a sesquiterpenoid and an aldehyde. It derives from a (S)-beta-macrocarpen-15-ol.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC=C)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)OP(=O)(O)O)O)C(=O)O)O)O</smiles> is an amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre. It is an amino disaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H]C(C)=C(N)C([O-])=O</smiles> <smiles>[H]C(C)=C(N)C([O-])=O</smiles> is conjugate base of 2-aminobut-2-enoic acid. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>[O-]C(=O)CC1=C2C=CC=CC2=CC=C1</smiles> <smiles>[O-]C(=O)CC1=C2C=CC=CC2=CC=C1</smiles> is A monocarboxylic acid anion that is the conjugate base of 1-naphthaleneacetic acid, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC(=CC(=C1C(=O)O)C=2OC(=CC2)/C=C/3\C(N(N=C3C4=CC=CC=C4)C5=CC=C(C=C5)C(C)C)=O)Cl</smiles> <smiles>C1=CC(=CC(=C1C(=O)O)C=2OC(=CC2)/C=C/3\C(N(N=C3C4=CC=CC=C4)C5=CC=C(C=C5)C(C)C)=O)Cl</smiles> is 4-Chloro-2-[5-[(Z)-[5-oxo-3-phenyl-1-(4-propan-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid. It has the role of anticoronaviral agent . It is also related to or classified as diarylheptanoid .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@H](O)[C@@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@H](O)[C@@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino decasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 3 by an alpha-L-Fuc-(1->3)-[beta-D-GalNAc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by a beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino decasaccharide .