The molecule <smiles>CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)OC(=O)C</smiles> is a 2-acetamidofluorene compound in which the parent 2-acetamidofluorene is substituted on nitrogen by an acetoxy group. It has a role as a carcinogenic agent and a mutagen.


The molecule <smiles>C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O</smiles> is a pentacyclic triterpenoid that is olean-12-ene substituted by a hydroxy group at position 3, an oxo group at position 11 and a carboxy group at position 30. It has a role as an immunomodulator and a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a hydroxy monocarboxylic acid. It is a conjugate acid of a glycyrrhetinate. It derives from a hydride of an oleanane.


The molecule <smiles>O[C@H](CCCC(O)=O)/C=C/C=C\C/C=C\C/C=C\CCCCC</smiles> <smiles>O[C@H](CCCC(O)=O)/C=C/C=C\C/C=C\C/C=C\CCCCC</smiles> is 5R-HETE. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])C(C(=O)[O-])C(=O)[O-]</smiles> is a tricarboxylic acid dianion that is obtained from gamma-carboxy-L-glutamic acid by removal of a proton from each of the carboxy groups and protonation of the amino group; the resulting entity has an overall charge of 2-. It is an ammonium ion derivative and a tricarboxylic acid dianion. It is a conjugate base of a gamma-carboxy-L-glutamic acid zwitterion. It is a conjugate acid of a gamma-carboxy-L-glutamate(3-).


The molecule <smiles>C=12C(=CC3=C(C(O)=C(C(=C3C1O)[O-])C(N)=O)O)C(=C4C=CC=C(C4=C2O)O)C</smiles> <smiles>C=12C(=CC3=C(C(O)=C(C(=C3C1O)[O-])C(N)=O)O)C(=C4C=CC=C(C4=C2O)O)C</smiles> is A phenolate anion that is the conjugate base of 4-hydroxy-6-methylpretetramide, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .


The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(C)C)/C)/C)C</smiles> is an apo carotenoid triterpenoid that is tetracosane which is substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23, and contains double bonds at the 2-3 and 22-23 positions, and E-double bonds at the 4-5, 6-7, 8-9, 10-11, 12-13, 14-15, 16-17, and 18-19 positions. It is a yellow carotenoid pigment of Staphylococcus aureus. It is an apo carotenoid triterpenoid, a triterpene and a polyene.


The molecule <smiles>C(CCCCCCCCCC(=O)O)CCCCCCCCCO</smiles> is an omega-hydroxy-long-chain fatty acid that is icosanoic acid (arachidonic acid) in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from an icosanoic acid. It is a conjugate acid of a 20-hydroxyicosanoate.


The molecule <smiles>OS(=O)[O-]</smiles> is a sulfur oxoanion. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate base of a sulfurous acid. It is a conjugate acid of a sulfite.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\\CCCCCCCCCCCCCC)COP(=O)(O)OCCN</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl group are specified as (Z)-hexadec-1-enyl and hexadecanoyl (palmitoyl) respectively. It is a tautomer of a 1-(hexadec-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>CC(=O)N[C@@H](Cc1cnc[nH]1)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](Cc1cnc[nH]1)C([O-])=O</smiles> is the conjugate base of N-acetyl-L-histidine; major species at pH 7.3. It is also related to or classified as N-acetyl-L-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  . It is also related to or classified as histidinate derivative .


The molecule <smiles>C(CC[C@]([C@@]1([C@]2([C@H](C[C@@]3([C@]4(CCC(C=C4C[C@H]([C@]3([C@@]2(CC1)[H])[H])O)=O)C)[H])O)C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> <smiles>C(CC[C@]([C@@]1([C@]2([C@H](C[C@@]3([C@]4(CCC(C=C4C[C@H]([C@]3([C@@]2(CC1)[H])[H])O)=O)C)[H])O)C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7alpha,12alpha-3-oxochol-4-en-24-oic acid. Its functional parent is 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid . It is a conjugate acid of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA .


The molecule <smiles>C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F</smiles> is a perfluoroalkanesulfonic acid that is hexane-1-sulfonic acid in which all thirteen of the hydrogens that are attached to carbons have been replaced by fluorines.


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCC2=CC=C(C=C2)F)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-(4-fluorophenyl)hexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is a mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 sphinganine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/2-OH-26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)(1-).


The molecule <smiles>CCC(C)CC(C)C(=O)OC1(C(=O)C=C2C=C(OC=C2C1=O)C(C(C)O)O)C</smiles> is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(1,2-dihydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a carboxylic ester, a cyclic ketone, a polyketide, a glycol and a secondary alcohol.


The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)[O-]</smiles> is a L-histidine derivative that is N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine in which the hydrogen at position 2 on the imdazole ring is replaced by a mercapto group. A naturally occurring metabolite of histidine synthesized by bacteria and fungi with antioxidant properties. It is found ubiquitously in plants and animals and is present in many human foodstuffs. It has a role as an antioxidant, a fungal metabolite, a plant metabolite, a xenobiotic metabolite and a chelator. It is an amino-acid betaine, a L-histidine derivative and a sulfur-containing amino acid. It is a conjugate base of an ergothioneine(1+). It is a tautomer of an ergothioneine thione form.


The molecule <smiles>CC(C)(COP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCS)O</smiles> is a phosphopantetheine anion. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a pantetheine 4'-phosphate.


The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)[O-]</smiles> is a phenolate anion that is the conjugate base of 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside, obtained by selective deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It is a conjugate base of a 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(COP(=O)([O-])[O-])C(=O)[O-])O)O)O)O</smiles> is trianion of 2-(alpha-D-mannosyl)-3-phosphoglyceric acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-(alpha-D-mannosyl)-3-phosphoglyceric acid.


The molecule <smiles>CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C</smiles> is a tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the former generic name 'taxol' is now limited, as Taxol is a registered trade mark. It has a role as a microtubule-stabilising agent, a metabolite, a human metabolite and an antineoplastic agent. It is a tetracyclic diterpenoid and a taxane diterpenoid. It derives from a baccatin III.


The molecule <smiles>[Li+].[Li+].Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>[Li+].[Li+].Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O</smiles> is the 5-isomer of Alexa-Fluor 488. It is also related to or classified as Alexa Fluor 488 .


The molecule <smiles>CC(C1=C(C2=CC=CC=C2C(=O)C1=O)[O-])C3=C(C4=CC=CC=C4C(=O)C3=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of impatienol. Isolated from the corolla of Impatiens balsamina, it exhibits inhibitory activity against COX-2. It has a role as a metabolite and a cyclooxygenase 2 inhibitor. It contains an impatienol(2-).


The molecule <smiles>CC(CC1=CN=CN1)N</smiles> is an aralkylamino compound that is histamine bearing a methyl substituent at the alpha-position. It has a role as a H3-receptor agonist and an animal metabolite. It is an aralkylamino compound and a member of imidazoles. It derives from a histamine.


The molecule <smiles>CC1=CCC(CC1)C(C)C=O</smiles> is a monoterpenoid that is propanal substituted by a 4-methylcyclohex-3-en-1-yl group at position 2. It has a role as a metabolite. It is a monoterpenoid and an aldehyde. It derives from a hydride of a p-menthane.


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)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)O)CO)CO)O)O</smiles> is a linear amino tetrasaccharide comprising two N-acetyl-alpha-neuraminyl residues, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is a glucosamine oligosaccharide and an amino tetrasaccharide.


The molecule <smiles>CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O</smiles> is a fumonisin that is (2S,3S,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,14,15-triol in which the hydroxy groups at positions 14 and 15 have each been esterified by condensation with the 1-carboxy group of 3-carboxyglutaric acid (giving a 3-carboxyglutarate ester group with R configuration in each case). It has a role as an Aspergillus metabolite and a carcinogenic agent. It is a fumonisin, a primary amino compound, a diol and a diester.


The molecule <smiles>C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O</smiles> is the furanose form of gulonolactone having L-configuration. It has a role as a human metabolite and a mouse metabolite. It derives from a L-gulonic acid.


The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)OC(=O)C)C)O)C)C)COC(=O)C)O</smiles> is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, an acetate ester, a diol, a triterpenoid saponin, a monosaccharide derivative and a beta-D-glucoside.


The molecule <smiles>CCOP(=S)(OCC)OC(C(Cl)(Cl)Cl)Cl</smiles> is an organic thiophosphate, an organothiophosphate insecticide and an organochlorine insecticide. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor.


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


The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)[O-])C)C)(C)C=O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of gypsogenin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a gypsogenin.


The molecule <smiles>CC(C)[C@@H]1CC[C@@]2(CCCC(=C)[C@@H]2[C@H]1O)C</smiles> is a eudesmane sesquiterpenoid that is 4a-methyl-8-methylidene-decahydronaphthalene carrying additional hydroxy and isopropyl substituents at positions 1 and 2 respectively (the 1S,2S,4aS,8aS-diastereomer). It is a eudesmane sesquiterpenoid, a secondary alcohol and a homoallylic alcohol.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O)O</smiles> is a branched amino hexasaccharide consisting of the tetrasaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine having an alpha-N-acetylneuraminyl residue attached at the 3-position of the galactosyl residue at the non-reducing end and an alpha-L-fucosyl residue attached at the 3-position of the N-acetyl-D-glucosaminyl residue at the reducing end. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1=CC=C(C=C1)/C=C/CC[C@@H](CCC2=CC(=C(C=C2)O)O)O</smiles> is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a phenyl group at position 7 (the 3S- stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.


The molecule <smiles>C1=CC=C2C(=C1)C=CC=N2</smiles> is the simplest member of the quinoline class of compounds, comprising a benzene ring ortho fused to C-2 and C-3 of a pyridine ring. It is a mancude organic heterobicyclic parent, a member of quinolines, an azaarene and an ortho-fused heteroarene.


The molecule <smiles>C(C(=O)C(=O)O)S(=O)O</smiles> is a pyruvic acid compound having a 3-sulfinyl substituent. It has a role as a human metabolite and a mouse metabolite. It is a sulfur-containing carboxylic acid, an organosulfinic acid and a 2-oxo monocarboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 3-sulfinatopyruvate(2-).


The molecule <smiles>C[C@@H](C(=O)NCCOC(=O)C[C@](CC(=O)[O-])(C(=O)[O-])O)N1C(=O)CCC1(C(=O)[O-])O</smiles> is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of vibrioferrin. The major species at pH 7.3. It has a role as a marine metabolite and a siderophore. It is a conjugate base of a vibrioferrin.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a leukotriene composed of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid having (5S)-hydroxy and (6R)-(L-gamma-glutamyl-L-cystein-S-yl) substituents. It has a role as a human metabolite. It is an organic sulfide, a dipeptide and a leukotriene. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene F4(2-).


The molecule <smiles>OC(=O)CCCCCCCC(O)=O</smiles> <smiles>OC(=O)CCCCCCCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is heptane substituted at positions 1 and 7 by carboxy groups. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of dermatologic drug . It has the role of plant metabolite . It is a conjugate acid of azelaate . It is a conjugate acid of azelaate(2-) . It is also related to or classified as dicarboxylic fatty acid , alpha,omega-dicarboxylic acid .


The molecule <smiles>C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is a glycerophosphoinositol phosphate that is 1-archaetidyl-1D-myo-inositol bearing an additional phospho substituent at position 3. It is an ether lipid and a glycerophosphoinositol phosphate. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a 1-archaetidyl-1D-myo-inositol 3-phosphate(3-).


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 4-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, a steroid glucosiduronic acid and a 4-hydroxy steroid. It derives from a 4-hydroxy-17beta-estradiol. It is a conjugate acid of a 4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).


The molecule <smiles>C[C@H]1C(=O)N[C@H]2CC3=C(NC4=CC=CC=C34)SC[C@@H](C(=O)N5C[C@H](C[C@H]5C(=O)N1)O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)C[C@](C)(CNC(=S)/N=C/6\\C=CC(=C7C8=C(C=C(C=C8)N(C)C)OC9=C7C=CC(=C9)N(C)C)C(=C6)C(=O)O)O)C)[C@H](C)O</smiles> is a tetramethylrhodium dye conjugated to the bicyclic peptide phalloidin via a thiourea linkage. It has a role as a fluorochrome. It derives from a phalloidin and a tetramethylrhodamine.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4</smiles> is a fatty acid ester obtained by the formal condensation of egonol with oleic acid. It has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles, a fatty acid ester and an aromatic ether. It derives from an egonol and an oleic acid. It derives from a hydride of a 1-benzofuran.


The molecule <smiles>CC(C)CNC(=O)/C=C/C=C/CCCCC1=CC2=C(C=C1)OCO2</smiles> is an alkaloid enamide that is (2E,4E)-N-(2-methylpropyl)nona-2,4-dienamide substituted at position 9 by a 1,3-benzodioxol-5-yl group. Isolated from Piper sarmentosum, it has been found to induce apoptosis in HT-29 cells. It has a role as a metabolite, an apoptosis inducer and a plant metabolite. It is an alkaloid, an enamide, a member of benzodioxoles and a secondary carboxamide. It derives from a 2-methylpropanamine.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)O)O)CO)CO)O)CO)O)O)O</smiles> is a branched heptasaccharide derivative consisting of the tetrasaccharide derivative beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 4-position. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and a heptasaccharide derivative.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>CC/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-pentadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-pentadecadienoyl-CoA(4-).


The molecule <smiles>OC(=O)CC(O)=O</smiles> <smiles>OC(=O)CC(O)=O</smiles> is an alpha,omega-dicarboxylic acid in which the two carboxy groups are separated by a single methylene group. It has the role of human metabolite . It is a conjugate acid of malonate(1-) . It is also related to or classified as alpha,omega-dicarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]</smiles> is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-tetracosanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-tetracosanoyltaurine.


The molecule <smiles>CC(C)[C@@]1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C</smiles> is the (R)-enantiomer of 5-(methoxymethyl)-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid. It is a conjugate acid of a (R)-imazamox(1-). It is an enantiomer of a (S)-imazamox.


The molecule <smiles>C1=C([C@H]([C@@H]([C@H](C1=O)O)O)O)CO</smiles> is a member of the class of cyclohexenones that is cyclohex-2-en-1-one substituted by hydroxy groups at positions 4, 5 and 6, and by a hydroxymethyl group at position 3 (the 4R,5S,6R-diastereomer). It has a role as a bacterial xenobiotic metabolite. It is a member of cyclohexenones, an enone and a tetrol. It derives from a valiolone.


The molecule <smiles>CSC([C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is an alpha-amino-acid anion obtained by deprotonation of the two carboxy groups and protonation of the amino group of 3-methylthioaspartic acid. It is an alpha-amino-acid anion and a sulfur-containing amino-acid anion. It is a conjugate base of a 3-methylthioaspartic acid.


The molecule <smiles>CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCCCCCC(=O)O)Cl</smiles> is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by amide formation between its carboxy group and 6-aminohexanoic acid. It has a role as a hapten. It is a diastereoisomeric mixture, a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, an organochlorine compound and a phenylalanine derivative. It derives from an ochratoxin A.


The molecule <smiles>C1=CC(=C(C=C1NC(=O)NC2=C(C=C(C=C2)Cl)OS(=O)(=O)O)Cl)Cl</smiles> is a phenylurea that is urea substituted by 4-chloro-2-sulfooxyphenyl and 3,4-dichlorophenyl groups at positions 1 and 3 respectively. A metabolite of triclocarban. It is a dichlorobenzene, a member of monochlorobenzenes and a member of phenylureas.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)/C=C/C2=CC(=C(C=C2)O)O)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2', 3 and 4. The precursor of 3',4'-dihydroxyaurone. It is a member of chalcones and a member of catechols. It derives from a trans-chalcone. It is a conjugate acid of a 2',3,4-trihydroxy-trans-chalcone(1-).


The molecule <smiles>CC/C=C\\CC/C=C/C=C\\CCCCCCCC(=O)O</smiles> is a 9,11,15-octadecatrienoic acid in which the configuration of the double bonds at positions 9 and 15 is Z, while that of the double bond at position 11 is E.


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)N)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is a twelve-membered branched glucosamine oligosaccharide made up from three alpha-D-glucose residues, one alpha-D-glucosamine residue, one alpha-D-galactose residue, three L-alpha-D-Hep residues (two of which are monophosphorylated), two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). Corresponds to the dodecasaccharide of E. coli R2 lipopolysaccharide (LPS). It is an amino oligosaccharide, a glucosamine oligosaccharide and an oligosaccharide phosphate.


The molecule <smiles>C(=O)(C(CC=1NC=NC1)NC(=O)C)O</smiles> <smiles>C(=O)(C(CC=1NC=NC1)NC(=O)C)O</smiles> is A histidine derivative that is histidine in which one of the hydrogens of the alpha-amino group is substituted by an acetyl group. It is also related to or classified as N-acetyl-amino acid , histidine derivative .


The molecule <smiles>C([C@H](C(=O)COP(=O)(O)O)O)O</smiles> is the D-enantiomer of 2-dehydroerythrose 1-phosphate. It derives from a D-erythrulose. It is a conjugate acid of a D-erythrulose 1-phosphate(2-). It is an enantiomer of a L-erythrulose 1-phosphate.


The molecule <smiles>CC1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)NC(=S)NC4=CC=C(C=C4)Cl</smiles> is a member of the class of 1,3-benzoxazoles that is 5-methyl-2-phenyl-1,3-benzoxazole which is substituted by a [(4-chlorophenyl)carbamothioyl]nitrilo group at position 5. It is a bacterial glutamate racemase inhibitor. It has a role as an EC 5.1.1.* (racemases acting on amino acids and derivatives) inhibitor. It is a member of 1,3-benzoxazoles, a member of thioureas and a member of monochlorobenzenes.


The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O</smiles> is a 5-hydroxyuridine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.


The molecule <smiles>COC1=C(C=C(C(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 2', 4' and 5 and methoxy groups at positions 5', 6 and 7 respectively. It has a role as a plant metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a trimethoxyflavone and a trihydroxyflavone. It derives from a flavone.


The molecule <smiles>CC1=CC=C(C=C1)[C@H](C)CCC=C(C)C</smiles> is an alpha-curcumene that has R configuration at the chiral centre. It has a role as a metabolite. It is an enantiomer of a (+)-alpha-curcumene.


The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C</smiles> is a pentacyclic triterpenoid that is lupane in which the hydrogen at the 3beta position is substituted by a hydroxy group. It occurs in the skin of lupin seeds, as well as in the latex of fig trees and of rubber plants. It is also found in many edible fruits and vegetables. It has a role as an anti-inflammatory drug and a plant metabolite. It is a secondary alcohol and a pentacyclic triterpenoid. It derives from a hydride of a lupane.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)O</smiles> is a tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine units in a linear sequence, joined sequentially via beta(1->3), beta(1->3), and beta(1->4) linkages. beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc with beta-configuration at the anomeric centre of the reducing-end N-acetylglucosamine residue. It has a role as an epitope.


The molecule <smiles>O(C1[C@@H](OC(=O)C)C(O[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C3CC=C(C)C)C5=CC=C(OC)C=C5)[C@H]1O)C)[C@@H]6OC[C@@H](O)[C@H](OC(=O)C)C6O</smiles> <smiles>O(C1[C@@H](OC(=O)C)C(O[C@@H](OC2=C(OC3=C(C2=O)C(O)=CC(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C3CC=C(C)C)C5=CC=C(OC)C=C5)[C@H]1O)C)[C@@H]6OC[C@@H](O)[C@H](OC(=O)C)C6O</smiles> is Sempervirenoside A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-[poly(2-beta-D-glucosyl-1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a polyanionic polymer and an organophosphate oxoanion.


The molecule <smiles>CC(C)NCC(C1=CC=CC=C1Cl)O</smiles> is a member of the class of monochlorobenzenes that is chlorobenzene which is substituted by a 1-hydroxy-2-[(propan-2-yl)amino]ethyl group at position 2. It is a member of monochlorobenzenes, a member of ethanolamines and a secondary amino compound.


The molecule <smiles>CC=CC1=CC(=C(C=C1)OS(=O)(=O)[O-])OC</smiles> is a phenyl sulfate oxoanion that is the conjugate base of isoeugenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an isoeugenol sulfate.


The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin that is (+)-catechin and (-)-epicatechin units joined by a bond between positions 4 and 6' respectively in an alpha-configuration. Procyanidin B8 is found in acorn and is present in fruit and leaves of blackberry (Rubus fruticosus), raspberry (Rubus idaeus) and cowberry (Vaccinium vitis idaea). It can be also found in grape seeds and in beer. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin and a (+)-catechin.


The molecule <smiles>OC(C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)CCCC(O)=O</smiles> <smiles>OC(C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)CCCC(O)=O</smiles> is 5,6-DiHETE. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>C([C@H]([C@@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O</smiles> is a D-mannofuranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is an enantiomer of an alpha-L-mannofuranose.


The molecule <smiles>CCCCCC(C(C/C=C\\CCCCCCCC(=O)O)O)O</smiles> is a DiHOME obtained by formal dihydroxylation of the 12,13-double bond of octadeca-9,12-dienoic acid (the 9Z-geoisomer). It is a conjugate acid of a 12,13-DiHOME(1-).


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as (10Z)-heptadecenoyl. It is a conjugate acid of a 1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).


The molecule <smiles>O1C(CN2C=3C(C(=O)C2=O)=CC(OC)=CC3)COC=4C1=CC=CC4</smiles> <smiles>O1C(CN2C=3C(C(=O)C2=O)=CC(OC)=CC3)COC=4C1=CC=CC4</smiles> is 1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-5-methoxy-isatin. It has the role of anticoronaviral agent . It is also related to or classified as benzodioxine .


The molecule <smiles>C1CC(=O)N[C@H](COCC2=CN(C1)N=N2)CC3=CC=CC=C3</smiles> <smiles>C1CC(=O)N[C@H](COCC2=CN(C1)N=N2)CC3=CC=CC=C3</smiles> is (7S)-7-(phenylmethyl)-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>CC(=NNC(=O)C1=CC2=C(C=C1)OCO2)C3=CC(=CC=C3)NC(=O)C</smiles> <smiles>CC(=NNC(=O)C1=CC2=C(C=C1)OCO2)C3=CC(=CC=C3)NC(=O)C</smiles> is N-[1-(3-acetamidophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-40:4 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It is a phosphatidylcholine O-40:4 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.


The molecule <smiles>CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3</smiles> is a dibenzazecine alkaloid, an organic heterotetracyclic compound, a tertiary amino compound, a cyclic ketone, a cyclic acetal and an aromatic ether.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a trisaccharide consisting that is beta-lactose in which the hydroxy group at the 3' position has been converted into the corresponding alpha-L-fucopyranosyl derivative. It derives from a beta-lactose and an alpha-L-fucose.


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)CCC(F)(F)F</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)CCC(F)(F)F</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)Cc1ccccc1</smiles> <smiles>CC(=O)Cc1ccccc1</smiles> is A propanone that is propan-2-one substituted by a phenyl group at position 1. It is also related to or classified as propanones , methyl ketone .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3[O-])c(Cl)c2</smiles> <smiles>C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3[O-])c(Cl)c2</smiles> is A peptide anion that is the conjugate base of vancomycin aglycone and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion , peptide anion .


The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O</smiles> <smiles>O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O</smiles> is A deoxyuridine phosphate having a triphosphate group at the 5'-position. It has the role of Arabidopsis thaliana metabolite . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of dUTP(3-) . It is also related to or classified as deoxyuridine phosphate , pyrimidine 2'-deoxyribonucleoside 5'-triphosphate .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]2[C@H](O1)OP(=O)(O2)O)O)OP(=O)(O)O</smiles> is a ribose bisphosphate that is the cyclic-1,2-phosphate derivative of 5-phospho-alpha-D-ribose. It is a conjugate acid of a 5-phosphonato-alpha-D-ribose cyclic-1,2-phosphate(3-).


The molecule <smiles>C1=CC=C2C(=C1)C=CN2</smiles> is an indole and a polycyclic heteroarene. It has a role as an Escherichia coli metabolite. It is a tautomer of a 3H-indole.


The molecule <smiles>CC(C)CCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisoheptadecanoic acid It is a 3-hydroxy fatty acyl-CoA, a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a 3-hydroxyisoheptadecanoyl-CoA(4-).


The molecule <smiles>Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C</smiles> <smiles>Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C</smiles> is alpha-ribazole. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as dimethylbenzimidazole , 1-ribosylbenzimidazole .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> is N-[(5S,6S,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]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl</smiles> is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, a methyl substituent at position 3, a chloro substituent at position 7 and a hydroxy substituent at position 8. It has a role as a dopaminergic antagonist. It is a benzazepine, an organochlorine compound and a tertiary amino compound.


The molecule <smiles>CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)NCCCCN)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N</smiles> is the monocarboxylic acid amide formed from dabigatran by reaction of the carboxy group of its beta-alanine moiety with putrecine. It has a role as a hapten and an immunogen. It derives from a dabigatran and a putrescine.


The molecule <smiles>CC(=O)OCC1=CC=CC=C1</smiles> <smiles>CC(=O)OCC1=CC=CC=C1</smiles> is the acetate ester of benzyl alcohol. It has the role of metabolite . It is also related to or classified as acetate ester  . It is also related to or classified as benzyl ester .


The molecule <smiles>C/C=C/C=C/C(=O)O</smiles> is a hexadienoic acid with double bonds at C-2 and C-4; it has four geometrical isomers, of which the trans,trans-form is naturally occurring. It is a hexadienoic acid, a polyunsaturated fatty acid, a medium-chain fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a sorbate.


The molecule <smiles>CC(=C)C(CCC(C)(C)O)CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2, 4, 2' and 4', a methoxy group at position 6' and a 5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl group at position 3 respectively. It has a role as a plant metabolite. It is a member of chalcones, a member of resorcinols and a monomethoxybenzene. It derives from a trans-chalcone.


The molecule <smiles>N([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CCC(=O)N)=O)CC(C)C)=O)[C@H](O)C)=O)CO)=O)CCC(=O)O)C(C)=O</smiles> <smiles>N([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CCC(=O)N)=O)CC(C)C)=O)[C@H](O)C)=O)CO)=O)CCC(=O)O)C(C)=O</smiles> is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-Acetamido-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoic acid. It has the role of anticoronaviral agent . It is also related to or classified as oligopeptide  .


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4OC</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4OC</smiles> is (6R,7R,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3C(=O)C4=CC=CC=C4F)CN2C1=O)CO)C(=O)NCCCN(C)C</smiles> <smiles>CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3C(=O)C4=CC=CC=C4F)CN2C1=O)CO)C(=O)NCCCN(C)C</smiles> is LSM-14649. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> is N-[(4S,7S,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O</smiles> is a methoxycinnamic acid with three methoxy substituents at the 3-, 4- and 5-positions. It has a role as an allergen. It is a conjugate acid of a 3,4,5-trimethoxycinnamate.


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C=O)NS(=O)(=O)[O-])O)O)O)OS(=O)(=O)[O-]</smiles> is dianion of 2-N,6-O-disulfo-D-glucosamine arising from deprotonation of both sulfate OH groups; major species at pH 7.3. It is a conjugate base of a 2-N,6-O-disulfo-D-glucosamine.


The molecule <smiles>CCCCCCCCC=CCCCCCCCC(=O)NC(C)CO</smiles> is a fatty amide obtained by formal condensation of the carboxy group of octadec-9-enoic acid with the amino group of 2-aminopropan-1-ol. It derives from an octadec-9-enoic acid.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=NC=C3)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=NC=C3)[C@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C(CC(=O)C2=C1C(=C(O)C(=C2OC)C)C)C3=CC=CC=C3</smiles> <smiles>O1C(CC(=O)C2=C1C(=C(O)C(=C2OC)C)C)C3=CC=CC=C3</smiles> is 7-Hydroxy-5-methoxy-6,8-dimethylflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1(NC(C=C(N1)C(NCCC(=O)OC)=O)=O)=O</smiles> <smiles>C1(NC(C=C(N1)C(NCCC(=O)OC)=O)=O)=O</smiles> is A beta-alanine derivative obtained by formal condensation of the carboxy group of orotic acid with the amino group of methyl beta-alaninate. One of a series of mucosal-associated invariant T (MAIT) cell agonists. It has the role of MAIT cell agonist . Its functional parent is orotic acid . It is also related to or classified as beta-alanine derivative .


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=CC=C4)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N</smiles> is a synthetic nonapeptide comprising cysteinyl, phenylalanyl, phenylalanyl, glutaminyl, asparaginyl, cysteinyl, prolyl, lysyl, and glycinamide residues in sequence, with a disulfide bridge joining the two cysteine residues. Its antidiuretic effects are less than those of vasopressin. It is used as a vasoconstrictor in local anaesthetic injections for dental use, and is an ingredient of preparations that have been used for treatment of pain and inflammation of the mouth. It has a role as a vasoconstrictor agent and a vasopressin receptor agonist.


The molecule <smiles>CC1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)/C=C\\4/C(=C(C(=O)N4)C)C=C)C)C=C)C)CCC(=O)[O-])/NC1=O)CCC(=O)[O-]</smiles> is a linear tetrapyrrole anion obtained by deprotonation of both the carboxy groups of 5-oxo-delta-bilirubin (more correctly known as 10-oxo-delta-bilirubin; see comment). It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a 5-oxo-delta-bilirubin.


The molecule <smiles>CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C</smiles> is a retinoid that consists of all-trans-retinoic acid bearing a hydroxy substituent at position 4 on the cyclohexenyl ring. It has a role as a human metabolite. It is a retinoid and a secondary allylic alcohol. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4-hydroxyretinoate.


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


The molecule <smiles>C1=COC(=C1)CNC(=O)COC(=O)C2=CC(=C(N=C2)Cl)Cl</smiles> <smiles>C1=COC(=C1)CNC(=O)COC(=O)C2=CC(=C(N=C2)Cl)Cl</smiles> is 5,6-dichloro-3-pyridinecarboxylic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3C(=O)C4=CC=CC=C4F)CN2C1=O)CO)C(=O)NCCCN(C)C</smiles> <smiles>CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3C(=O)C4=CC=CC=C4F)CN2C1=O)CO)C(=O)NCCCN(C)C</smiles> is LSM-14645. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)[C@@H]4O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)CO)[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O[C@H]%12O[C@@H]([C@@H](O)[C@H](O[C@H]%13O[C@@H]([C@@H](O)[C@H](O)[C@H]%13O)CO)[C@H]%12O)CO)[C@@H]%11O)CO)CO)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)[C@@H]4O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)CO)[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O[C@H]%12O[C@@H]([C@@H](O)[C@H](O[C@H]%13O[C@@H]([C@@H](O)[C@H](O)[C@H]%13O)CO)[C@H]%12O)CO)[C@@H]%11O)CO)CO)CO</smiles> is A high-mannose oligosaccharide consisting of alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc. Its functional parent is Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc . It is also related to or classified as high-mannose oligosaccharide , polysaccharide derivative , glucosamine oligosaccharide .


The molecule <smiles>CC/C=C\\C[C@H]1[C@@H](CCC1=O)CC(=O)O</smiles> is an oxo monocarboxylic acid that is (3-oxocyclopentyl)acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 of the cyclopentane ring. It has a role as a member of jasmonates. It is an oxo monocarboxylic acid and a member of cyclopentanones. It is a conjugate acid of a (+)-jasmonic acid anion. It is an enantiomer of a jasmonic acid.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC(Cl)(Cl)Cl)O)O)O)O</smiles> is a beta-D-glucoside in which the anomeric substituent is specified as 2,2,2-trichloroethyl. It has a role as a metabolite. It is an organochlorine compound and a beta-D-glucoside.


The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]([C@H](CO)O)O)O</smiles> is the (-)-(7S,8S)-stereoisomer of guaiacylglycerol. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite.


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl alditol derivative consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and N-acetyl-D-galactosaminitol residues joined in sequence by (1->3) glycosidic bonds. Its functional parent is N-acetyl-D-galactosaminitol . Its functional parent is beta-D-Galp-(1->3)-beta-D-GlcpNAc . It is also related to or classified as acetamides , glycosyl alditol derivative .


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


The molecule <smiles>CCCC1C(NC(CC1=NO)C2=CC=CC=C2)C3=CC=CC=C3</smiles> <smiles>CCCC1C(NC(CC1=NO)C2=CC=CC=C2)C3=CC=CC=C3</smiles> is 2,6-diphenyl-3-propyl-4-piperidinone oxime. It is also related to or classified as ketoxime  . It is also related to or classified as piperidines .


The molecule <smiles>C(CCCCCCCCCCC(=O)O)CCCCCCCCCC=O</smiles> is a long-chain oxo-fatty acid that is the 22-oxo derivative of docosanoic acid. It is a long-chain fatty acid, an aldehydic acid and an omega-oxo fatty acid. It derives from a docosanoic acid. It is a conjugate acid of a 22-oxodocosanoate.


The molecule <smiles>C[C@@]12CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C(=N5)CC(=N1)C(=C2CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-].[Co]</smiles> is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-6B. It is a conjugate base of a cobalt-precorrin-6B.


The molecule <smiles>C[C@H]([C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC)O</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of hoerhammericine. The major species at pH 7.3. Note that the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19 hydroxy group on CHEBI:144372 (the same enzyme produces the two). It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a hoerhammericine.


The molecule <smiles>O1C(OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC(O)=C(OC)C=C4)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC(O)=C(OC)C=C4)C(O)C(O)C(O)C1C(O)=O</smiles> is 8-Hydroxyluteolin 4'-methyl ether 8-glucuronide. It is also related to or classified as glucosiduronic acid , flavonoids .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3CC3)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3CC3)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA. It is a conjugate base of a (12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-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]([C@@H](CCCC1=CC=CC=C1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)N(C=O)O</smiles> is a L-valine derivative that is 3-methyl-L-valine in which carboxy OH group is replaced by a methylnitrilo group and the one of the amino hydrogens is replaced by a (2R)-2-{(1S)-1-[formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl group. It is a potent MMP9 and ADAM10 metalloprotease inhibitor with IC50 of 2.5 and 5.3 nM, respectively. It has a role as an apoptosis inducer, an antineoplastic agent, a matrix metalloproteinase inhibitor and an EC 3.4.24.* (metalloendopeptidase) inhibitor. It is a L-valine derivative, an aldehyde and a member of hydroxylamines.


The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)O)/C</smiles> is a carboxylic acid, an acetate ester, an organic heterotetracyclic compound and a member of rifamycins. It is a conjugate acid of a rifamycin B(2-).


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-[(3S,9S,10S)-9-[[cyclohexylmethyl(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]-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>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3)N=N2)[C@@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-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]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3</smiles> is 2-methoxy-N-[(5S,6R,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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO</smiles> is 3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)=CC(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@H]3OC(=O)C(=C)[C@H]13)OC2=O</smiles> <smiles>CC(C)=CC(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@H]3OC(=O)C(=C)[C@H]13)OC2=O</smiles> is A germacrane sesquiterpenoid tumour inhibitor isolated from Elephantopus elatus. It has the role of antineoplastic agent . It is also related to or classified as germacrane sesquiterpenoid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCCC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCCC3</smiles> is N-[(5R,6R,9R)-8-[cyclopentyl(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]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)NC)O)O)N)N)O)O)N</smiles> is an amino cyclitol glycoside that is (1R,2S,3S,4S,5S,6R)-2-amino-1,3,4,6-tetrahydroxy-5-(methylamino)cyclohexane in which the hydroxy group at position 1 is glycosylated by a heptapyranosyl residue. It has a role as a bacterial metabolite. It is an amino cyclitol glycoside, an aminoglycoside antibiotic and an aldoheptose derivative.


The molecule <smiles>[O-]c1c(Cl)c(Cl)cc(Cl)c1Cl</smiles> <smiles>[O-]c1c(Cl)c(Cl)cc(Cl)c1Cl</smiles> is A phenolate anion that is the conjugate base of 2,3,5,6-tetrachlorophenol, arising from deprotonation of the acidic phenol function. It is also related to or classified as phenolate anion .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3C(=C([C@H]4[C@@H](O3)NC5=C(N4)C(=O)NC(=N5)N)S)[S-])O)O</smiles> is molybdopterin cytosine dinucleotide protonated to pH 7.3 It is a conjugate base of a molybdopterin cytosine dinucleotide.


The molecule <smiles>C1CC(=O)N[C@@H]1C(=O)NCC(=O)O</smiles> is a dipeptide composed of glycine and 5-oxo-L-proline joined by a peptide linkage. It derives from a glycine and a 5-oxo-L-proline.


The molecule <smiles>[H][C@@](C)(CC[C@@H](O)[C@@H](C)C(=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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> <smiles>[H][C@@](C)(CC[C@@H](O)[C@@H](C)C(=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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is tetraanion of (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate OH groups. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-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>O1[C@@H](O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@@H](O)[C@H]1CO</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. Its functional parent is beta-D-GalNAc-(1->3)-D-Gal . Its functional parent is beta-D-Galp-(1->3)-beta-D-GalpNAc . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>C1C2(CN1CCC(F)(F)F)[C@@H]([C@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4</smiles> <smiles>C1C2(CN1CCC(F)(F)F)[C@@H]([C@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4</smiles> is [(2S,3R)-3-phenyl-1-(3-pyridinylmethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> is N-[(4R,7R,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O</smiles> is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-L-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin.


The molecule <smiles>CN1C=NC(=C1C[C@@H](C(=O)[O-])[NH+](C)C)S</smiles> is an L-alpha-amino acid zwitterion formed from ovothiol C by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It derives from a L-histidine zwitterion. It is a tautomer of an ovothiol C.


The molecule <smiles>C[C@@H]1/C=C/[C@@H]2[C@](O2)([C@H](C[C@H](OC(=O)[C@H]3[C@@H](O3)C[C@@H]4C[C@H]1OC(=O)C4)[C@H](C)[C@H](/C(=C/C=C/C(=C/C5=COC(=N5)C)/C)/C)OC)O)C</smiles> is an macrolide antibiotic isolated from the pathogenic plant fungus Rhizopus microsporus. It also exhibits antitumour and antimitotic activity. It has a role as an antineoplastic agent, a metabolite and an antimitotic. It is a macrolide antibiotic, an epoxide and a member of 1,3-oxazoles.


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)CC3=C(C=CC(=C3)F)F</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)CC3=C(C=CC(=C3)F)F</smiles> is N-[(5R,6R,9S)-8-[(2,5-difluorophenyl)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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)NCCO</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 11,12-double bond of anandamide. It has a role as a human xenobiotic metabolite. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine, an endocannabinoid and an epoxide. It derives from an anandamide and an 11,12-EET.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)CC3=CC=CC=C3)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)CC3=CC=CC=C3)N=N2)[C@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-2-phenylacetamide. 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=CC3=C2C=CC4=C3C=C(C=C4)O</smiles> is a hydroxychrysene that is chrysene in which the hydrogen at position 3 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite.


The molecule <smiles>CC/C=C\\C[C@@H]1[C@@H](CCC1=O)CCCCCC(=O)O</smiles> is a carbocyclic fatty acid that is hexanoic acid substituted at position 6 by a 3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl group. It is a carbocyclic fatty acid, a monounsaturated fatty acid, an oxo fatty acid and a member of cyclopentanones. It derives from a hexanoic acid. It is a conjugate acid of a (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoate.


The molecule <smiles>c1cncnc1</smiles> <smiles>c1cncnc1</smiles> is the parent compound of the pyrimidines; a diazine having the two nitrogens at the 1- and 3-positions. It has the role of Daphnia magna metabolite . It is also related to or classified as diazine , pyrimidines .


The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)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)C3=NOC(=C3)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(5R,6R,9S)-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]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3C(=O)C4=CC=C(C=C4)F)CN2C1=O)CO)C(=O)N(C)C</smiles> <smiles>CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3C(=O)C4=CC=C(C=C4)F)CN2C1=O)CO)C(=O)N(C)C</smiles> is LSM-14669. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC1=CSC(=C1N([C@@H](C)COC)C(=O)CCl)C</smiles> is the (S)-enantiomer of 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide. It is the active enantiomer of dimethenamid, a herbicide applied to the soil to control various broad-leaved weeds and grasses. It has a role as a herbicide, an agrochemical and an antimitotic. It is an enantiomer of a (R)-dimethenamid.


The molecule <smiles>CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)[O-])C3=CC(=C(C=C3)N)S(=O)(=O)[O-])C=C(C1=[NH2+])S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 2-amino-5-[(4-amino-3-sulfophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonic acid. It is used in the Van Gieson method in conjunction with picric acid to demonstrate collagen fibres red, and in Masson's trichrome to colour smooth muscle in contrast to collagen. It has a role as a histological dye. It contains an acid fuchsin(2-).


The molecule <smiles>C[C@@]1([C@@H](C2=NC1=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=C2)N5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)[C@@]([C@@H]3CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O</smiles> is a member of isobacteriochlorins. It has a role as an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a sirohydrochlorin(8-).


The molecule <smiles>CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3CCN(CC3)C(=O)CN(C)C</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1-(N,N-dimethylglycyl)piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is a CDKL5 and CDK16 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-thiazoles, a N-acylpiperidine, an organic sulfide, a tertiary amino compound, a secondary carboxamide and a member of 1,3-oxazoles.


The molecule <smiles>C[C@H](C\C=C\C(\C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C\C(O)=O)\C=C(/C)\C=C\[C@@H]1OC(=O)C=C[C@@H]1C</smiles> <smiles>C[C@H](C\C=C\C(\C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C\C(O)=O)\C=C(/C)\C=C\[C@@H]1OC(=O)C=C[C@@H]1C</smiles> is A leptomycin having all-trans double bonds and a seventh methyl substituent at position 17. It has the role of antifungal agent . It has the role of bacterial metabolite . Its functional parent is tetracosanoic acid . It is also related to or classified as hydroxy polyunsaturated fatty acid , leptomycin .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@@H](C)CO</smiles> is 1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)/C=C/C5=CC(O)=C(O)C=C5</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)/C=C/C5=CC(O)=C(O)C=C5</smiles> is 6''-O-Caffeoylastragalin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


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)CC3=C(C=CC(=C3)F)F</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)CC3=C(C=CC(=C3)F)F</smiles> is N-[(5S,6S,9R)-8-[(2,5-difluorophenyl)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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O</smiles> is A 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-oleoyl-sn-glycero-3-phosphoserine. It is also related to or classified as 1-acyl-sn-glycero-3-phosphoserine(1-)  . It is also related to or classified as lysophosphatidylserine 18:1(1-)  .


The molecule <smiles>C(C(=O)O)Cl</smiles> is a chlorocarboxylic acid that is acetic acid carrying a 2-chloro substituent. It has a role as an alkylating agent and a herbicide. It is a chlorocarboxylic acid and a haloacetic acid. It derives from an acetic acid. It is a conjugate acid of a chloroacetate.


The molecule <smiles>CO[C@H]1[C@@H](CO[C@H]([C@@H]1OC)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=C4COC(=O)C4=C(C5=CC(=C(C=C53)OC)OC)C6=CC7=C(C=C6)OCO7)CO)O</smiles> is a member of the class of cleistanthins that is cleistanthin A in which the hydroxy group at position 4 of the glucoside moiety has been converted to the corresponding 2,3-di-O-methyl-beta-D-xylopyranoside. It is a member of cleistanthins and a disaccharide derivative. It derives from a cleistanthin B.


The molecule <smiles>C1C(=NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[O-]</smiles> is the organic anion resulting from the removal of a proton from the hydrogen-bearing nitrogen atom of dantrolene. It is a conjugate base of a dantrolene.


The molecule <smiles>O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)[C@@H]4O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)CO)[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O[C@H]%12O[C@@H]([C@@H](O)[C@H](O)[C@H]%12O)CO)[C@@H]%11O)CO)CO)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)[C@@H]4O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)CO)[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O[C@H]%12O[C@@H]([C@@H](O)[C@H](O)[C@H]%12O)CO)[C@@H]%11O)CO)CO)CO</smiles> is A high-mannose oligosaccharide that is Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc in which the hydroxy group at position 3 of the initial mannosyl gruop has been converted to the corresponding alpha-D-glucoside. Its functional parent is Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc . It is also related to or classified as polysaccharide  . It is also related to or classified as high-mannose oligosaccharide , N-glycan derivative .


The molecule <smiles>C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)S(=O)(=O)O</smiles> is a carbohydrate sulfonate that is D-fructofuranose in which the hydroxy group at at position 6 is replaced by a sulfo group. It has a role as a metabolite. It derives from a D-fructofuranose. It is a conjugate acid of a 6-deoxy-6-sulfo-D-fructofuranose(1-).


The molecule <smiles>CC1=C(OC(=C(C1=O)C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H]4[C@]3(CC=CO4)C)C)OC)C</smiles> is a diterpenoid isolated from Sesquicillium candelabrum and has been shown to act as a blocker of the voltage-gated potassium channel Kv1.3. It has a role as a metabolite and a potassium channel blocker. It is a diterpenoid, an organic heterotricyclic compound, a cyclic ether, a member of 4-pyranones and a ketene acetal.


The molecule <smiles>CC(C)CCCCCCC/C=C\\C(=O)NC1CC1</smiles> is an enamide resulting from the formal condensation of the carboxy group of (Z)-11-methyldodec-2-enoic acid with the amino group of cyclopropylamine. It is an enamide, a fatty amide and a secondary carboxamide. It derives from a cyclopropylamine.


The molecule <smiles>C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C=C/C1=C(C(CCC1(C)C)O)CO</smiles> is a retinoid anion that is the conjugate base of all-trans-4,18-dihydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-4,18-dihydroxyretinoic acid.


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


The molecule <smiles>CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3)CN2C1=O)CO)C(=O)NCC4=CC5=C(C=C4)OCO5</smiles> <smiles>CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3)CN2C1=O)CO)C(=O)NCC4=CC5=C(C=C4)OCO5</smiles> is LSM-14586. Its functional parent is beta-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)CCCCCC(=O)NC3=CC=CC=C3N)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N'-(2-aminophenyl)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having seven prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COP(=O)(O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H](CO)C(=O)O)NC(=O)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)O[C@H](CO)C(=O)O)NC(=O)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O)O)O)O)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCC</smiles> is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting of lipid + core region and two [(->6)-alpha-D-GlcpNAc-(1->3)-[P-6]-alpha-D-GlcpNAc-(1->2)-D-GroA polymeric repeats (where P-6 is a phosphodiester bridge and GroA is glyceric acid). It is a glycosylglycerol derivative and a lipoteichoic acid. It derives from a 1,2-ditetradecanoyl-sn-glycerol.


The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2C(=O)O</smiles> is a naphthoic acid carrying a carboxy group at position 1. It has a role as a fungal xenobiotic metabolite and a bacterial xenobiotic metabolite. It is a conjugate acid of a 1-naphthoate.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F</smiles> is 1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[[(1-naphthalenylamino)-oxomethyl]amino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC=C(C=C1)C(=NOC(=O)C2=CC=C(C=C2)F)C</smiles> <smiles>CC1=CC=C(C=C1)C(=NOC(=O)C2=CC=C(C=C2)F)C</smiles> is 4-fluorobenzoic acid [1-(4-methylphenyl)ethylideneamino] ester. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3)CN2C1=O)CO)C(=O)NCC4=CC5=C(C=C4)OCO5</smiles> <smiles>CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3)CN2C1=O)CO)C(=O)NCC4=CC5=C(C=C4)OCO5</smiles> is LSM-14616. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1(=CC=CC(Cl)=C1C2SCC(N2C3=NC(=CC(=N3)C4=CC=CC=C4)C)=O)F</smiles> <smiles>C1(=CC=CC(Cl)=C1C2SCC(N2C3=NC(=CC(=N3)C4=CC=CC=C4)C)=O)F</smiles> is 2-(2-Chloro-6-fluoro-phenyl)-3-(4-methyl-6-phenyl-pyrimidin-2-yl)thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as pyrimidines .


The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)SC)C(=O)[O-]</smiles> is an amino acid betaine that is ergothioneine in which the hydrogen attached to the sulfur is replaced by a methyl group. It has been isolated from the deepwater (500-1,600 m) marine sponge Macandrewia azorica. It has a role as a marine metabolite and an animal metabolite. It is an amino-acid betaine, a member of imidazoles and a methyl sulfide. It derives from an ergothioneine.


The molecule <smiles>C1C(COC2=CC=CC=C21)C3=CC=CC=C3</smiles> is the simplest member of the class of isoflavans that is chromane substituted by a phenyl substituent at position 3.


The molecule <smiles>CCCCCCCC(=O)N[C@H](C(=O)[O-])O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-octanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-octanoyl-(2S)-hydroxyglycine.


The molecule <smiles>C1C=C[As]=C1</smiles> is that one of the three tautomers of arsole that has the double bonds at positions 1 and 4. It is a tautomer of a 2H-arsole and a 1H-arsole.


The molecule <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)OC(=O)NC(=O)CCl</smiles> <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)OC(=O)NC(=O)CCl</smiles> is A carbamate ester that is fumagillol in which the hydroxy group has been converted to the corresponding N-(chloroacetyl)carbamate derivative. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor . It has the role of methionine aminopeptidase 2 inhibitor . It has the role of retinoic acid receptor alpha antagonist . Its functional parent is fumagillol .    It is also related to or classified as organochlorine compound  . It is also related to or classified as spiro-epoxide , carbamate ester , sesquiterpenoid , semisynthetic derivative .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C)N=N2)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(I)=CC=C2N(CC3=CC=C4C(=C3)C=CC=C4)C(C(=O)C2=C1)=O</smiles> <smiles>C1(I)=CC=C2N(CC3=CC=C4C(=C3)C=CC=C4)C(C(=O)C2=C1)=O</smiles> is 5-Iodo-1-(naphthalen-2-ylmethyl)indoline-2,3-dione. It has the role of anticoronaviral agent . It is also related to or classified as naphthalenes .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC</smiles> is an aporphine alkaloid that is aporphine which is substituted by hydroxy groups at positions 1 and 11, and by methoxy groups at positions 2 and 10 (the S enantiomer). It has a role as a plant metabolite. It is an aporphine alkaloid, an organic heterotetracyclic compound, a tertiary amino compound, a polyphenol and an aromatic ether.


The molecule <smiles>O1[C@@H](O[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)CO)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1C</smiles> <smiles>O1[C@@H](O[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)CO)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1C</smiles> is an alpha-L-fucoside resulting from the formal condensation of the hydroxy group at position 2 of D-mannitol with alpha-L-fucose. Its functional parent is D-mannitol . It is also related to or classified as alpha-L-fucoside  . It is also related to or classified as glycosyl alditol .


The molecule <smiles>OS(=O)(=O)SSS(=O)(=O)[O-]</smiles> is a tetrathionate ion. It is a conjugate base of a tetrathionic acid. It is a conjugate acid of a tetrathionate(2-).


The molecule <smiles>CC(C1=CC=CC=C1)NC(=O)C</smiles> is a member of the class of acetamides resulting from the formal condensation of the amino group of 1-phenylethylamine with 1 mol eq. of acetic acid. It is a member of acetamides and a secondary carboxamide. It derives from a 1-phenylethylamine.


The molecule <smiles>C1CCN2[C@@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CCN2[C@@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> is [(8R,9S,10S)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-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>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7S,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]-2-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3C(=O)C4=CC=CC=N4)CN2C1=O)CO)C(=O)NC5CCC5</smiles> <smiles>CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3C(=O)C4=CC=CC=N4)CN2C1=O)CO)C(=O)NC5CCC5</smiles> is LSM-14627. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC(=CC=C5)F</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC(=CC=C5)F</smiles> is (6R,7R,8R)-7-[4-(1-cyclohexenyl)phenyl]-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC2=C(C(=C1)O)C(=CN2)CCN</smiles> is a member of the class of tryptamines that is tryptamine in which the the indole ring has been substituted by a hydroxy group at position 4. It is a member of tryptamines, a member of hydroxyindoles and a primary amino compound. It is a conjugate base of a 4-hydroxytryptamine(1+).


The molecule <smiles>CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(C)CCO)/C</smiles> is a retinoid that is all-trans-3,4-didehydroretinol in which the double bond alpha- to the the terminal hydroxy group has been reduced to a single bond. It is a retinoid and a primary alcohol. It derives from an all-trans-3,4-didehydroretinol.


The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C</smiles> is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. It has a role as a neuroprotective agent and a pro-angiogenic agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a tetracyclic triterpenoid, a ginsenoside and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=NC=C3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=NC=C3)[C@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCN(CC)C1=CC=C(C=C1)C2C3C(=NC(=C2C(=O)OCCOC)C)CC(CC3=O)(C)C</smiles> <smiles>CCN(CC)C1=CC=C(C=C1)C2C3C(=NC(=C2C(=O)OCCOC)C)CC(CC3=O)(C)C</smiles> is LSM-16720. It is also related to or classified as 2-methoxyethyl ester  . It is also related to or classified as quinolines .


The molecule <smiles>O1C(OC2=C(OC3=C(C2=O)C(OC)=CC(O)=C3)C4=CC(O)=C(O)C=C4)C(O)C(O)C(O)C1</smiles> <smiles>O1C(OC2=C(OC3=C(C2=O)C(OC)=CC(O)=C3)C4=CC(O)=C(O)C=C4)C(O)C(O)C(O)C1</smiles> is Azaleatin 3-arabinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1CCC(=CC1)[N+](=O)[O-]</smiles> is a C-nitro compound that is cyclohexene substituted at position 1 by a nitro group. It is a C-nitro compound and a carbocyclic compound.


The molecule <smiles>C1=C(C=C(C(=C1Cl)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl</smiles> is a member of the class of hydroxybiphenyls formed formally by chlorination of biphenyl-4,4'-diol at C-3, -3', -5 and -5'. It is a dichlorobenzene and a member of hydroxybiphenyls. It derives from a biphenyl-4,4'-diol and a 3,3',5,5'-tetrachlorobiphenyl.


The molecule <smiles>C[C@H](CSSCC(C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)N2CCC[C@H]2C(=O)O</smiles> is an organic disulfide in which the disulfide bond links two units of captopril. It is a secondary metabolite of captopril. It has a role as a metabolite. It derives from a captopril.


The molecule <smiles>O1[C@@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosyl alditol resulting from the formal condensation of beta-D-galactopyranose with the hydroxy group at position 3 of galactitol. Its functional parent is galactitol . It is also related to or classified as beta-D-galactoside  . It is also related to or classified as glycosyl alditol .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C(F)(F)F</smiles> <smiles>C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C(F)(F)F</smiles> is 2,2,2-trifluoro-N-[2-(1H-indol-3-yl)ethyl]acetamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as trifluoroacetamide , indoles .


The molecule <smiles>C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> <smiles>C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a phosphatidylinositol 3-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl) It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-).


The molecule <smiles>CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C</smiles> is a triterpene consisting of hopane having a C=C double bond at the 22(29)-position. It derives from a hydride of a hopane.


The molecule <smiles>CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)F</smiles> is a pyrrolopyridine that is 1H-pyrrolo[2,3-b]pyridine which is substituted at position 5 by a p-chlorophenyl group and at positions 3 by a 3-amino-2,6-difluorobenzoyl group, the amino group of which has undergone formal condensation with propane-1-sulfonic acid to give the corresponding sulfonamide. An inhibitor of BRAF and other kinases. It has a role as an antineoplastic agent and a B-Raf inhibitor. It is a pyrrolopyridine, a sulfonamide, a member of monochlorobenzenes, a difluorobenzene and an aromatic ketone.


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1OP([O-])([O-])=O)C([O-])=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1OP([O-])([O-])=O)C([O-])=O)[C@H](O)CO</smiles> is hexaanion of phosphoethanolamine-Kdo2-lipid A having anionic carboxy and phosphate groups and a protonated primary amino group; major species at pH 7.3. It is also related to or classified as lipid A oxoanion .


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,6R,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>CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3CC4CCOCC4)CN2C1=O)CO)C(=O)OC</smiles> <smiles>CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3CC4CCOCC4)CN2C1=O)CO)C(=O)OC</smiles> is LSM-14584.  It is also related to or classified as carboxylic acid  . It is also related to or classified as pyrrolidinecarboxylic acid .


The molecule <smiles>C[C@H](CCCCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is pentadecanoic acid in which the 14-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 pentadecanoic acid.


The molecule <smiles>C1=C(C(=O)ON1)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of 3-(5-oxoisoxazolin-4-yl)-L-alanine; major species at pH 7.3. It is a tautomer of a 3-(5-oxoisoxazolin-4-yl)-L-alanine.


The molecule <smiles>[B-]1(O[C@@]2([C@](O1)([C@H](CO2)O)O)C)(O)O</smiles> is an organic anion that is a borate diester derived from a furanose and acts a universal signal molecule mediating intra- and interspecies communication among bacteria. It has a role as an autoinducer and a bacterial metabolite.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C(C=3C(=O)C=4C(OC3)=CC(O)=CC4O)C=CC2OC)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C(C=3C(=O)C=4C(OC3)=CC(O)=CC4O)C=CC2OC)CO</smiles> is Pratensein 3'-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>[Fe][S]1[Fe]2S[Fe]3[S]([Ni])[Fe]1[S]23</smiles> <smiles>[Fe][S]1[Fe]2S[Fe]3[S]([Ni])[Fe]1[S]23</smiles> is A nickel-iron-sulfur cluster in which the nickel and iron atoms are linked by bridging sulfur atoms with the ratio Ni:Fe:S = 1:4:4. It has the role of cofactor . It is also related to or classified as nickel-iron-sulfur cluster .


The molecule <smiles>O([C@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H](OC(O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H](OC(O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is A branched amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. Its functional parent is beta-D-Manp-(1->4)-D-Galp . It is also related to or classified as acetamides , amino trisaccharide .


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)CC3=CC=CC=C3OC</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)CC3=CC=CC=C3OC</smiles> is 2-methoxy-N-[(4R,7S,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-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>Oc1ccc(cc1OS(O)(=O)=O)-c1oc2cc(OS(O)(=O)=O)cc(O)c2c(=O)c1OS(O)(=O)=O</smiles> <smiles>Oc1ccc(cc1OS(O)(=O)=O)-c1oc2cc(OS(O)(=O)=O)cc(O)c2c(=O)c1OS(O)(=O)=O</smiles> is A quercetin trissulfate having the three sulfo groups placed at the 3-, 3'- and 7-positions. It is a conjugate acid of quercetin 3,3',7-trissulfate(3-) . It is also related to or classified as quercetin trissulfate , dihydroxyflavone .


The molecule <smiles>CCC1=C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C</smiles> is a member of the class of bilanes that is a colourless product formed in the intestine by the reduction of bilirubin. It has a role as a human metabolite.


The molecule <smiles>CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol where oleoyl and decanoyl are the 1- and 2-acyl groups, respectively. It is a 1,2-diacyl-sn-glycerol and a decanoate ester. It derives from an oleic acid.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#22 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#22 and a (3R,12R)-3,12-dihydroxytridecanoic acid. It is a conjugate acid of a bhas#22(1-).


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3CCCC3)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3CCCC3)[C@H](C)CO</smiles> is (8R,9S)-9-[[cyclopentylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-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[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O)c(Cl)c2</smiles> <smiles>C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O)c(Cl)c2</smiles> is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of vancomycin aglycone. It is a conjugate acid of vancomycin aglycone(1-) . It is also related to or classified as peptide zwitterion .


The molecule <smiles>CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3C(=O)C4=CC=CC=N4)CN2C1=O)CO)C(=O)NC5CCC5</smiles> <smiles>CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3C(=O)C4=CC=CC=N4)CN2C1=O)CO)C(=O)NC5CCC5</smiles> is LSM-14622. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .