The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate(2-) in which the N-acyl group is specified as tetracosanoyl. It is a conjugate base of a N-tetracosanoylsphingosine 1-phosphate.


The molecule <smiles>C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O</smiles> is a tetrahydroxyflavanone having hydroxy groupa at the 3-, 4'-, 5- and 7-positions. It has a role as a metabolite. It is a tetrahydroxyflavanone, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a kaempferol. It is a conjugate acid of a (+)-dihydrokaempferol 7-oxoanion.


The molecule <smiles>CC[C@H]1[C@H]([C@@H](C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@H]2C[C@H]([C@@H]([C@H](O2)/C=C/C)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)OC(=O)N)O)O)OC)/C)C)O</smiles> is a macrolide antibiotic that is a semisynthetic analogue of concanamycin A, possessing an 18-membered lactone ring and a 6-membered oxane ring in which the hydroxy group at position 23 is glycosylated by a 4-O-carbamoyl-2,6-dideoxy-beta-D-arabino-hexopyranosyl residue. It is a macrolide antibiotic, a monosaccharide derivative, a carbamate ester, an enol ether, a tetrol and a semisynthetic derivative.


The molecule <smiles>[O-]C1=C(C(=O)C2=C(C)C=C(O)C=C2OC)C(=C(C(=C1)OC)Cl)[O-]</smiles> <smiles>[O-]C1=C(C(=O)C2=C(C)C=C(O)C=C2OC)C(=C(C(=C1)OC)Cl)[O-]</smiles> is conjugate base of griseophenone B; major microspecies at pH 7.3. It is also related to or classified as benzophenones .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,12R)-12-hydroxytridec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,12R)-12-hydroxytridec-2-enoic acid. It is a conjugate acid of an ascr#21(1-).


The molecule <smiles>CCCC(C(O)=O)c1cc(Oc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F</smiles> <smiles>CCCC(C(O)=O)c1cc(Oc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F</smiles> is 2-[5-phenoxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoic acid. It has the role of gamma-secretase modulator . It is also related to or classified as biphenylyl carboxylic acid , (trifluoromethyl)benzenes .


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C</smiles> is the 3-O-sulfo derivative of glycolithocholic acid. It is a steroid sulfate and a bile acid glycine conjugate. It derives from a glycolithocholic acid. It is a conjugate acid of a sulfoglycolithocholate(2-) and a sulfoglycolithocholate anion.


The molecule <smiles>CC(C)CCCCCCCCCCCC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O</smiles> is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an 13-methyltetradecanoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> is N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines , ureas .


The molecule <smiles>C[C@]12CCC(=O)C([C@@]1(CC[C@@]3([C@@H]2CC4=C(O3)C=C(OC4=O)C5=CC=C(C=C5)OC)C)O)(C)C</smiles> is an organic heterotetracyclic compound that is 4,4,6a,12b-tetramethyl-1,4a,5,6,6a,12,12a,12b-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,11(4H)-dione substituted at position 4a by a hydroxy and and at position 9 by 4-methoxyphenyl group (the 4aS,6aR,12aR,12bR stereoisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is an organic heterotetracyclic compound, a tertiary alcohol, a cyclic ketone, an aromatic ether and a delta-lactone.


The molecule <smiles>COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)CCCO</smiles> is a member of 1-benzofurans, a member of guaiacols, a guaiacyl lignin and a primary alcohol. It is an enantiomer of a (2S,3R)-dihydrodehydrodiconiferyl alcohol.


The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@H]([C@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC1CC(=O)N2CC3(C2)[C@H]([C@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2S,3S)-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC(=O)[C@@H](N)CCC(NC(=O)N)([2H])[2H]</smiles> <smiles>OC(=O)[C@@H](N)CCC(NC(=O)N)([2H])[2H]</smiles> is L-citrulline-d2. It is also related to or classified as L-citrulline  . It is also related to or classified as deuterated compound .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@H]4[C@@H]3CCC(=O)C4</smiles> is a C18 steroid with 5beta-configuration formed from nandrolone by reduction across the C4-C5 double bond. It has a role as a human metabolite. It is a 17beta-hydroxy steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-estrane.


The molecule <smiles>OC1=C(C(=O)C2=C(C)C=C(O)C=C2OC)C(=CC(=C1)OC)[O-]</smiles> <smiles>OC1=C(C(=O)C2=C(C)C=C(O)C=C2OC)C(=CC(=C1)OC)[O-]</smiles> is conjugate base of griseophenone C; major microspecies at pH 7.3. It is also related to or classified as benzophenones .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is an amino tetrasaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via a beta-linkage and alpha-fucosyl-(1->2)-galactosyl residues attached at the 3-position, also via a beta-linkage. It has a role as an epitope and an antigen. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@@H]1[C@H](CC[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)[NH2+]C</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)[NH+](C)C)O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-alpha-D-mycaminose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of a dTDP-alpha-D-mycaminose.


The molecule <smiles>C(CC(=O)[O-])[C@@]([H])(C(=O)[O-])O.[Na+].[Na+]</smiles> <smiles>C(CC(=O)[O-])[C@@]([H])(C(=O)[O-])O.[Na+].[Na+]</smiles> is L-alpha-hydroxyglutaric acid disodium salt. It has the role of animal metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>OC(=O)c1cc(O)cc(O)c1</smiles> <smiles>OC(=O)c1cc(O)cc(O)c1</smiles> is A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 5. It has the role of metabolite . Its functional parent is benzoic acid . It is also related to or classified as dihydroxybenzoic acid , resorcinols .


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


The molecule <smiles>CCSC(=O)NCCCN(C)C</smiles> is a monothiocarbamic ester that is ethanethiol in which the hydrogen attached to the sulfur is replaced by a [3-(dimethylamino)propyl]carbamoyl group. Formerly used (generally as the hydrochloride salt) as an agricultural fungicide, it is not approved for use within the European Union. It has a role as an antifungal agrochemical. It is a monothiocarbamic ester and a tertiary amino compound.


The molecule <smiles>C1=CC=C2C(C(C=CC2=C1)O)O</smiles> is a member of the class of naphthalenediols that is 1,2-dihydronaphthalene substituted by hydroxy groups at positions 1 and 2 respectively. It has a role as a bacterial xenobiotic metabolite and a mouse metabolite. It is a member of dihydronaphthalenes and a member of naphthalenediols. It derives from a naphthalene-1,2-diol. It derives from a hydride of a 1,2-dihydronaphthalene.


The molecule <smiles>CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)N)S(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt having 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate as the counterion. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate.


The molecule <smiles>CCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester obtained by the formal condensation of cholesterol with pentadecanoic acid. It has a role as a mouse metabolite. It derives from a pentadecanoic acid.


The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5</smiles> <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5</smiles> is (6S,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO</smiles> is N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CC(C)O</smiles> is a secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group. It has a role as a protic solvent.


The molecule <smiles>C1=CC(=CC(=C1)O)CC(=O)[O-]</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyphenylacetic acid; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 3-hydroxyphenylacetic acid.


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an organophosphate oxoanion that is the conjugate base of dolichyl beta-D-mannosyl phosphate, arising from deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a dolichyl beta-D-mannosyl phosphate.


The molecule <smiles>CC(CO)(C(=O)O)O</smiles> is a dihydroxy monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 2,3-dihydroxy-2-methylpropanoate.


The molecule <smiles>C12(C(C(C(C(N1C(C(C(C2(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)F</smiles> is an organofluorine compound that is 4-methylquinolizidine in which all of the hydrogens are replaced by fluorines. It has a role as a blood substitute. It derives from a 4-methylquinolizidine.


The molecule <smiles>O=C1C=CN2C(=O)C=3N=CNC3N=C2N1</smiles> <smiles>O=C1C=CN2C(=O)C=3N=CNC3N=C2N1</smiles> is A pyrimidopurinone adduct bearing oxo substituents at positions 6 and 10. Its functional parent is guanine . It is also related to or classified as oxopurine .


The molecule <smiles>CCN1C=C(C(=O)C2=C1C=C(C(=C2N)F)NC3CCCCC3)C(=O)O</smiles> is a quinolone that is 4-quinolone substituted at positions 1, 3, 5, 6 and 7 by ethyl, carboxy, amino, fluorine, and cyclohexylamino groups, respectively. It can directly bind to and block the transcription activity of the active forkhead box protein O1 (Foxo1), but not the Ser256-phosphorylated form. It induces cell death and growth arrest in Burkitt lymphoma cell lines at low concentrations. It has a role as a hypoglycemic agent, an anti-obesity agent, an autophagy inhibitor, an antineoplastic agent, an apoptosis inducer and a forkhead box protein O1 inhibitor. It is a quinolinemonocarboxylic acid, a quinolone, an organofluorine compound, a primary amino compound, a secondary amino compound and a tertiary amino compound.


The molecule <smiles>CCCCC[C@@H](O)C=C</smiles> <smiles>CCCCC[C@@H](O)C=C</smiles> is an oct-1-en-3-ol that has R-configuration. It has the role of insect attractant . It has the role of flavouring agent . It is also related to or classified as oct-1-en-3-ol  .


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


The molecule <smiles>B(CCSC[C@@H](C(=O)O)N)(O)O</smiles> is l-cysteine substituted at sulfur by a 2-boronoethyl group. It is an organoboron compound, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of histidine. It has a role as a mammalian metabolite. It is a conjugate acid of a gamma-Glu-His(1-).


The molecule <smiles>CN1C(=NN(C1=O)/C(=N\\S(=O)(=O)C2=CC=CC=C2OC(F)(F)F)/[O-])OC</smiles> is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of flucarbazone. It is a conjugate base of a flucarbazone.


The molecule <smiles>C1=CC(=C(C=C1S(=O)(=O)O)O)O</smiles> is a benzene ring substituted with a sulphonic acid group at position C-1, and hydroxy groups at C-3 and C-4. It has a role as a metabolite. It is a conjugate acid of a 3,4-dihydroxybenzenesulfonate.


The molecule <smiles>CN[C@@H](CSP([O-])([O-])=O)C(C)=O</smiles> <smiles>CN[C@@H](CSP([O-])([O-])=O)C(C)=O</smiles> is an alpha-amino-acid residue anion derived from S-phospho-L-cysteine(2-). It is also related to or classified as alpha-amino-acid residue anion .


The molecule <smiles>C1=CC=C(C=C1)C2=CC(CCC\N=C(\NC3=CC=C(C=C3)C(F)(F)F)/O)=NN2C4=CC=C(C=C4)S(N)(=O)=O</smiles> <smiles>C1=CC=C(C=C1)C2=CC(CCC\N=C(\NC3=CC=C(C=C3)C(F)(F)F)/O)=NN2C4=CC=C(C=C4)S(N)(=O)=O</smiles> is PTUBP. It has the role of EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]</smiles> is tetracarboxylate anion of tetrahydropteroyltri-L-glutamic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a tetrahydropteroyltri-L-glutamic acid.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O</smiles> is an amino tetrasaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the middle galactosyl residue of an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside compound having 5-trifluoromethyluracil as the nucleobase. An antiviral drug used mainly in the treatment of primary keratoconjunctivitis and recurrent epithelial keratitis. It has a role as an antiviral drug, an antimetabolite, an EC 2.1.1.45 (thymidylate synthase) inhibitor and an antineoplastic agent. It is a nucleoside analogue, an organofluorine compound and a pyrimidine 2'-deoxyribonucleoside.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@@H](C)CO</smiles> is N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCC/C=C(\\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (E)-2-methylpentadec-2-enoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of an (E)-2-methylpentadec-2-enoyl-CoA.


The molecule <smiles>C=1C=CC(=C2C(=CNC12)CC[NH+](C)C)O</smiles> <smiles>C=1C=CC(=C2C(=CNC12)CC[NH+](C)C)O</smiles> is conjugate acid of psilocin; major microspecies at pH 7.3. It is a conjugate acid of psilocin . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCCCC2=CC=CC=C2)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(5-phenylpentyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.


The molecule <smiles>CCCCC[C@H](O)C=C</smiles> <smiles>CCCCC[C@H](O)C=C</smiles> is an oct-1-en-3-ol that has S-configuration. It is also related to or classified as oct-1-en-3-ol  .


The molecule <smiles>CC(=O)N(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)CC4CCC4</smiles> <smiles>CC(=O)N(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)CC4CCC4</smiles> is N-(cyclobutylmethyl)-N-[[(2R,3S,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]acetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#22-CoA; major species at pH 7.3. It is a conjugate base of an oscr#22-CoA.


The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](/C(=C/C3=N/C(=C(\\C4=N[C@H]([C@@H]([C@@]4(C)CCC(=O)O)CC(=O)O)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)N)C)/C)/[C@H](C3(C)C)CCC(=O)O)/N2)CCC(=O)O)(C)CC(=O)N</smiles> is a precorrin. It derives from a hydrogenobyrinic acid. It is a conjugate acid of a hydrogenobyrinic acid a,c-diamide(4-) and a hydrogenobyrinic acid a,c-diamide(2-).


The molecule <smiles>COC1=C(C=C(C=C1)C=O)CSC2=C(C=CC=N2)C(=O)O</smiles> <smiles>COC1=C(C=C(C=C1)C=O)CSC2=C(C=CC=N2)C(=O)O</smiles> is 2-[(5-formyl-2-methoxyphenyl)methylthio]-3-pyridinecarboxylic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCCCCCCCCC(C)C</smiles> is a triacylglycerol 50:1 in which the acyl groups at positions 1, 2 and 3 are specified as oleoyl, isoheptadecanoyl and pentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 50:1.


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)N)N)O</smiles> is an amino acid amide that is L-tyrosine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-tyrosine derivative.


The molecule <smiles>CCC[C@@H](C)N[C@H](N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[C@@H](N)N[C@H](C)CCC</smiles> <smiles>CCC[C@@H](C)N[C@H](N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[C@@H](N)N[C@H](C)CCC</smiles> is A substituted diphenylfuran in which two amino[(1-methylbutyl)amino]methyl substituents are located at the two para-positions on the phenyl rings. It is also related to or classified as aminal  . It is also related to or classified as substituted diphenylfuran .


The molecule <smiles>CCC[C@H](N[C@H](C)C(O)=O)C(O)=O</smiles> <smiles>CCC[C@H](N[C@H](C)C(O)=O)C(O)=O</smiles> is the (2S)-2-[(R)-1-carboxyethylamino] derivative of pentanoic acid. Its functional parent is valeric acid . It is a conjugate acid of (2S)-2-[(R)-1-carboxyethylamino]pentanoate . It is a conjugate acid of (2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate . It is also related to or classified as amino dicarboxylic acid .


The molecule <smiles>C1=CC(=C(C=C1N)O)C(=O)O</smiles> is an aminobenzoic acid that is salicylic acid substituted by an amino group at position 4. It has a role as an antitubercular agent. It is an aminobenzoic acid and a member of phenols. It derives from a salicylic acid. It is a conjugate acid of a 4-aminosalicylate(1-).


The molecule <smiles>CCCCCCCCCC/C=C\\CCCCCCCCCC(=O)[O-]</smiles> is a straight-chain, monounsaturated fatty acid anion that is the conjugate base of cetoleic acid. It is a long-chain fatty acid anion, an unsaturated fatty acid anion, a straight-chain fatty acid anion and a docosenoate. It is a conjugate base of a cetoleic acid.


The molecule <smiles>C=1C=CC(=C2C(=CNC12)CC[N+](C)(C)C)OP([O-])(=O)[O-]</smiles> <smiles>C=1C=CC(=C2C(=CNC12)CC[N+](C)(C)C)OP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion resulting from the deprotonation of the phosphate group of aeruginascin; major microspecies at pH 7.3. It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(C(C(CCCCCCCCO)O)O)CCCCCCC(=O)O</smiles> <smiles>C(C(C(CCCCCCCCO)O)O)CCCCCCC(=O)O</smiles> is an omega-hydroxy fatty acid that is 18-hydroxyoctadecanoic acid carrying two additional hydroxy substituents at positions 9 and 10. It has the role of plant metabolite . It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as hydroxyoctadecanoic acid , triol .


The molecule <smiles>CCOC(=O)N</smiles> is a carbamate ester obtained by the formal condensation of ethanol with carbamic acid. It has been found in alcoholic beverages. It has a role as a fungal metabolite and a mutagen.


The molecule <smiles>[O-]S([O-])(=O)=O.[Ba+2]</smiles> <smiles>[O-]S([O-])(=O)=O.[Ba+2]</smiles> is A metal sulfate with formula BaO4S. Virtually insoluble in water at room temperature, it is mostly used as a component in oil well drilling fluid it occurs naturally as the mineral barite. It has the role of radioopaque medium . It is also related to or classified as inorganic barium salt , metal sulfate , barium salt .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3S,9R,10S)-9-[[(4-chlorophenyl)sulfonyl-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]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C=C1N)C(=O)O)O</smiles> is a monohydroxybenzoic acid that is salicylic acid substituted by an amino group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug. It is an aromatic amine, an amino acid, a member of phenols, a monocarboxylic acid and a monohydroxybenzoic acid. It derives from a salicylic acid. It is a conjugate acid of a mesalaminate(1-).


The molecule <smiles>C1CCC(CC1)C2=CC3=C(C=C2)N4CCN[C@@H]5C4=C3CCC5.Cl</smiles> is a hydrochloride obtained by combining equimolar amounts of (S)-tetrindole and hydrochloric acid. It contains a (S)-tetrindole(1+). It is an enantiomer of a (R)-tetrindole hydrochloride.


The molecule <smiles>C/C(=C\\CO)/CC/C=C(\\C)/CO</smiles> is a monoterpenoid that is geraniol bearing a hydroxy substituent at position 8. It is a monoterpenoid, a member of prenols and a diol.


The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO</smiles> is N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC8=CNC=N8)N</smiles> is a forty-four membered polypeptide consisting of L-His, Gly, L-Glu, Gly, L-Thr, L-Phe, L-Thr, L-Ser, L-Asp, L-Leu, L-Ser, L-Lys, L-Gln, L-Met, L-Glu, L-Glu, L-Glu, L-Ala, L-Val, L-Arg, L-Leu, L-Phe, L-Ile, L-Glu, L-Trp, L-Leu, L-Lys, L-Asn, Gly, Gly, LPro, L-Ser, L-Ser, Gly, L-Ala, L-Pro, L-Pro, L-Ser, L-Lys, L-Lys, L-Lys, L-Lys, L-Lys, and L-Lys-NH2 residues joined in sequence. Used as an adjunct to diet and exercise for the treatment of adults with type II diabetes. It has a role as a glucagon-like peptide-1 receptor agonist, a hypoglycemic agent and a neuroprotective agent. It is a polypeptide and a peptidyl amide.


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


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[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[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)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)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)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O</smiles> is an eleven-membered branched mannooligosaccharide consisting of nine D-mannosyl residues and two N-acetylglucosamine residues (one at the reducing end). It is a glucosamine oligosaccharide and a 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.


The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](NC(=O)C)[C@@H]1OC[C@H]4O[C@@H](O)[C@H](O)[C@@H](O)[C@H]4O)CO</smiles> <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](NC(=O)C)[C@@H]1OC[C@H]4O[C@@H](O)[C@H](O)[C@@H](O)[C@H]4O)CO</smiles> is N-[(2R,3R,4R,5S,6R)-6-(Hydroxymethyl)-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide. It is also related to or classified as beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)-D-Galp  . It is also related to or classified as oligosaccharide  .


The molecule <smiles>C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-].[Ca+2]</smiles> is an organic calcium salt that is the monocalcium salt of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator. It contains an EDTA(2-).


The molecule <smiles>C1[C@H](C(=O)NO1)N</smiles> is a 4-amino-1,2-oxazolidin-3-one that has R configuration. It is an antibiotic produced by Streptomyces garyphalus or S. orchidaceus and is used as part of a multi-drug regimen for the treatment of tuberculosis when resistance to, or toxicity from, primary drugs has developed. An analogue of D-alanine, it interferes with bacterial cell wall synthesis in the cytoplasm by competitive inhibition of L-alanine racemase (which forms D-alanine from L-alanine) and D-alanine--D-alanine ligase (which incorporates D-alanine into the pentapeptide required for peptidoglycan formation and bacterial cell wall synthesis). It has a role as an antitubercular agent, an antiinfective agent, an antimetabolite, a metabolite and a NMDA receptor agonist. It is an organooxygen heterocyclic antibiotic, an organonitrogen heterocyclic antibiotic and a 4-amino-1,2-oxazolidin-3-one. It is a conjugate base of a D-cycloserine(1+). It is an enantiomer of a L-cycloserine. It is a tautomer of a D-cycloserine zwitterion.


The molecule <smiles>C1CC1</smiles> is a cycloalkane composed of three carbon atoms to form a ring. It has a role as an inhalation anaesthetic. It is a cycloalkane and a member of cyclopropanes.


The molecule <smiles>CC(CCC/C=C\\C/C=C\\CCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy-long-chain fatty acid that is the conjugate base of (9Z,12Z)-octadeca-9,12-dienoic acid which has been substituted at position 17 by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate.


The molecule <smiles>C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)/CO</smiles> is a purine ribonucleoside 5'-triphosphate that is ATP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has a role as a plant metabolite. It is a N-glycosylzeatin, an adenosine 5'-phosphate and a purine ribonucleoside 5'-triphosphate. It derives from an ATP. It is a conjugate acid of a 9-ribosyl-trans-zeatin 5'-triphosphate(4-).


The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)[C@H](CO)N</smiles> is a dipeptide formed from L-serine and L-histidine residues. It has a role as a metabolite. It derives from a L-serine and a L-histidine.


The molecule <smiles>CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)CC(O5)(C)O)OC</smiles> is a dimeric naphthopyran with formula C32H28O11, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic hemiketal, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both the acyl groups specified is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>C/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)OC(=O)C3=C(C(=C(C=C3C)O)O)OC)(C)O</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group and a methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 6. Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has a role as an antibacterial agent, an antineoplastic agent and a Penicillium metabolite. It is an azaphilone, a benzoate ester, a member of isochromenes, a tertiary alcohol, a member of catechols, an aromatic ether and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CCCCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of cis-tetradec-3-enoyl-CoA; major species at pH 7.3. It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as cis-3-enoyl-CoA(4-)  .


The molecule <smiles>[SeH]C#N</smiles> <smiles>[SeH]C#N</smiles> is selenocyanic acid. It is a conjugate acid of selenocyanate . It is also related to or classified as hydracid  . It is also related to or classified as one-carbon compound .


The molecule <smiles>OC1=C(C(=O)C2=C(C)C=C(O)C=C2[O-])C(=CC(=C1)OC)[O-]</smiles> <smiles>OC1=C(C(=O)C2=C(C)C=C(O)C=C2[O-])C(=CC(=C1)OC)[O-]</smiles> is conjugate base of griseophenone D; major microspecies at pH 7.3. It is also related to or classified as benzophenones .


The molecule <smiles>OC(=O)[C@@H](N)CC1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]</smiles> <smiles>OC(=O)[C@@H](N)CC1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]</smiles> is L-phenylalanine-d5. It is also related to or classified as L-phenylalanine  . It is also related to or classified as deuterated compound .


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C([C@H]3OC=4C(C[C@@H]3O)=C(O)C=C(O)C4)C=CC2O)CO</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C([C@H]3OC=4C(C[C@@H]3O)=C(O)C=C(O)C4)C=CC2O)CO</smiles> is Catechin 3'-O-beta-D-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC=C(C(=C1)N=NC2=CC=CC=C2S(=O)(=O)O)S(=O)(=O)O</smiles> is azobenzene substituted at C-2 of each phenyl group by a sulfo group. It is a member of azobenzenes and an arenesulfonic acid. It is a conjugate acid of a 2,2'-disulfonatoazobenzene.


The molecule <smiles>C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)C(C)C</smiles> is a 3beta-hydroxy steroid that is cathasterone which is lacking the oxo substituent at position 6. It is a 22-hydroxy steroid, a 3beta-hydroxy steroid and a brassinosteroid. It derives from a cathasterone. It derives from a hydride of a 5alpha-campestane.


The molecule <smiles>CC(=O)N[C@H](CCC(=O)N)C(=O)[O-]</smiles> is the conjugate base of N(2)-acetyl-D-glutamine; major species at pH 7.3. It is a conjugate base of a N(2)-acetyl-D-glutamine. It is an enantiomer of a N-acetyl-L-glutaminate.


The molecule <smiles>C1=CC=C2C(=C1)C=CO2</smiles> is a benzofuran consisting of fused benzene and furan rings. It is the parent compound of the class of 1-benzofurans. It is a benzofuran and a member of 1-benzofurans.


The molecule <smiles>O1[C@H](O[C@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO)[C@@H](O)[C@@H](O)[C@H]([C@H]1CO)O[C@H]3O[C@@H]([C@H](O[C@H]4O[C@H]([C@H](O[C@H]5O[C@@H]([C@@H](N[C@@H]6C=C([C@@H](O)[C@H]([C@@H]6O)O)CO)[C@@H]([C@@H]5O)O)C)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO</smiles> <smiles>O1[C@H](O[C@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO)[C@@H](O)[C@@H](O)[C@H]([C@H]1CO)O[C@H]3O[C@@H]([C@H](O[C@H]4O[C@H]([C@H](O[C@H]5O[C@@H]([C@@H](N[C@@H]6C=C([C@@H](O)[C@H]([C@@H]6O)O)CO)[C@@H]([C@@H]5O)O)C)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO</smiles> is Trestatin B. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO</smiles> is N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C(C2=CC=CC=C2)=CC=C1C3=CC=CC=C3</smiles> <smiles>O1C(C2=CC=CC=C2)=CC=C1C3=CC=CC=C3</smiles> is A diphenylfuran in the the phenyl groups are located at positions 2 and 5 on the furan ring. It is also related to or classified as diphenylfuran  .


The molecule <smiles>[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C</smiles> <smiles>[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C</smiles> is 6-dehydrotestosterone 17-glucosiduronic acid. Its functional parent is 6-dehydrotestosterone . It is also related to or classified as steroid glucosiduronic acid .


The molecule <smiles>C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O</smiles> is an organofluorine compound that consists of quinoline bearing trifluoromethyl substituents at positions 2 and 8 as well as a (2-piperidinyl)hydroxymethyl substituent at position 4. It is an organofluorine compound, a member of piperidines, a member of quinolines and a secondary alcohol.


The molecule <smiles>C=CC[C@@H]1[C@H](C=C[C@@H]2[C@@H](O1)C=C[C@@H]3[C@@H](O2)C[C@@H]4[C@@H](O3)[C@@H]([C@@H]5[C@@H](O4)CC=C[C@@H](O5)/C=C/[C@@H](CO)O)O)O</smiles> is a polycyclic ether comprising a linear sequence of five trans-fused oxacycles (three oxepines and two pyrans) which corresponds to the ABCDE ring fragment of ciguatoxin CTX1B. It has a role as an epitope. It is a polycyclic ether and an organic heteropentacyclic compound.


The molecule <smiles>CCC[C@@H](C[C@@H]1CC[C@@H](CCCCC(=O)N([C@H](C(=O)O1)CC2=CC=C(C=C2)OCCO)C)C)O</smiles> is a macrolide antibiotic that is 4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione substituted by a 4-(2-hydroxyethoxy)benzyl group at position 3 and a (2R)-2-hydroxypentyl group at position 13 (the 3S,10R,13S stereoisomer). It is isolated from Penicillium sp.PF1163 and exhibits antifungal activity against the pathogenic fungal strain Candida albicans TIMM1768. It has a role as an antifungal agent and a Penicillium metabolite. It is a macrolide antibiotic, a secondary alcohol, a lactam and an aromatic ether.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC[C@H]([C@H](C)N)O</smiles> is a sphingoid that is 1-deoxysphinganine having cis-double bonds at positions 6, 9, 12, and 15. It has a role as a metabolite. It is a sphingoid and an amino alcohol. It derives from a 1-deoxysphinganine.


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


The molecule <smiles>CCCCCC(=O)C1=C(C(=C(C(=C1[O-])Cl)OC)Cl)O</smiles> is a phenolate anion resulting from the removal of a proton from one of the hydroxy groups of 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one (DIF-1). The major structure at pH 7.3. It is a conjugate base of a 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one.


The molecule <smiles>[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=C([O-])C=4C(N=C([O-])C)=CC=C(C4C=C3S(=O)(=O)O)S(=O)(=O)O)C=5C=C(C=CC25)S(=O)(=O)[O-])C=C1</smiles> <smiles>[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=C([O-])C=4C(N=C([O-])C)=CC=C(C4C=C3S(=O)(=O)O)S(=O)(=O)O)C=5C=C(C=CC25)S(=O)(=O)[O-])C=C1</smiles> is Brilliant Black BN. It has the role of food colouring . It is also related to or classified as bis(azo) compound .


The molecule <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> is LSM-38814. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1([C@H](C(=O)C2=C1NC3=CC=CC=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C</smiles> is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by geminal-methyl groups at position 3, an oxo group at position 1 and a beta-D-glucopyranosyloxy group at position 2.It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a cyclic ketone, a monosaccharide derivative, a beta-D-glucoside and an organic heterotricyclic compound.


The molecule <smiles>CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4</smiles> is a dihydroxy monocarboxylic acid that is a member of the drug class known as statins, used primarily for lowering blood cholesterol and for preventing cardiovascular diseases. It has a role as an environmental contaminant and a xenobiotic. It is an aromatic amide, a member of monofluorobenzenes, a statin (synthetic), a dihydroxy monocarboxylic acid and a member of pyrroles. It derives from a heptanoic acid. It is a conjugate acid of an atorvastatin(1-).


The molecule <smiles>OC[C@@H]1OC(O)(CO)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@@H]1OC(O)(CO)[C@@H](O)[C@@H]1O</smiles> is L-sorbofuranose. It is also related to or classified as L-sorbose  . It is also related to or classified as sorbofuranose .


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


The molecule <smiles>CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)[O-]</smiles> is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-acetyl-D-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-D-phenylalanine. It is an enantiomer of a N-acetyl-L-phenylalaninate.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])C(=O)N</smiles> is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a monocarboxylic acid amide.


The molecule <smiles>C(CC(CC(=O)[O-])(C(=O)[O-])O)C(=O)[O-]</smiles> is tricarboxylate anion of homocitric acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a homocitrate(2-).


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC4[C@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)N=C(NC2=O)N</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-D-mannuronic acid; major species at pH 7.3. It is a conjugate base of a GDP-D-mannuronic acid.


The molecule <smiles>C12=C(C(C3=C(C=C(C=C3O1)[O-])C)=O)C(=CC(=C2)O)O</smiles> <smiles>C12=C(C(C3=C(C=C(C=C3O1)[O-])C)=O)C(=CC(=C2)O)O</smiles> is conjugate base of norlichexanthone; major microspecies at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>C/C=C\\1/C[C@@]2([C@@](O2)(C(=O)OCC3=CC[N+]4([C@H]3[C@@H](CC4)OC1=O)[O-])C)COC(=O)C</smiles> is a pyrrolizine alkaloid that is erucifoline in which the primary hydroxy hydrogen has been replaced by an acetyl group and the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is an acetate ester, an epoxide, a macrocyclic lactone, an olefinic compound, an organic heteropentacyclic compound, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from an erucifoline.


The molecule <smiles>CC1=CC(=C(C=C1)C(=O)O)C</smiles> is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 4. It has a role as a metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,4-dimethylbenzoate.


The molecule <smiles>CCCC(C(O)=O)c1cc(Oc2ccc(F)cc2)cc(c1)-c1ccc(cc1)C(F)(F)F</smiles> <smiles>CCCC(C(O)=O)c1cc(Oc2ccc(F)cc2)cc(c1)-c1ccc(cc1)C(F)(F)F</smiles> is 2-[5-(4-fluorophenoxy)-4'-(trifluoromethyl)biphenyl-3-yl]pentanoic acid. It has the role of gamma-secretase modulator . It is also related to or classified as biphenylyl carboxylic acid , (trifluoromethyl)benzenes .


The molecule <smiles>OC(=O)[C@](N([2H])[2H])(C(C(CN=C(N)N)([2H])[2H])([2H])[2H])[2H]</smiles> <smiles>OC(=O)[C@](N([2H])[2H])(C(C(CN=C(N)N)([2H])[2H])([2H])[2H])[2H]</smiles> is L-arginine-d7. It is also related to or classified as L-arginine  . It is also related to or classified as deuterated compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[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)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[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)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)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GQ1b (d18:1/C18:0); major species at pH 7.3. It is an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1)(4-) and an anionic ganglioside. It is a conjugate base of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0).


The molecule <smiles>CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl</smiles> is an aromatic ether that is 2-hydroxypropanoic acid in which the hydroxy group at position 2 has been converted to its 2,4-dichlorophenyl ether. It is a monocarboxylic acid, an aromatic ether and a dichlorobenzene.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO</smiles> is N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both acyl substituents are specified as (9E)-octadecenoyl. It has a role as a mouse metabolite.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphate.


The molecule <smiles>CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O</smiles> is a naphthalenesulfonic acid that is the free acid form of the dye Evans blue. The tetrasodium salt is used as a counterstain, especially in fluorescent methods to suppress background autofluorescence. It has a role as a sodium channel blocker and a teratogenic agent. It is a bis(azo) compound, a naphthalenesulfonic acid, a member of azobenzenes, a member of naphthols, a member of biphenyls, an aminonaphthalene and a primary arylamine. It is a conjugate acid of an Evans blue(4-).


The molecule <smiles>CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F</smiles> is a nitrile that is 1,3-dihydro-2-benzofuran-5-carbonitrile in which one of the hydrogens at position 1 is replaced by a p-fluorophenyl group, while the other is replaced by a 3-(dimethylamino)propyl group. It is a member of 2-benzofurans, a nitrile, an organofluorine compound, a cyclic ether and a tertiary amino compound. It is a conjugate base of a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium.


The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5</smiles> <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5</smiles> is (6S,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[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)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is 1-[(3S,9S,10R)-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]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)CO)O)O</smiles> is a hydroxy homoflavonoid that is 2-phenyl-4H-chromen-4-one substituted by hydroxy groups at positions 5, 7, 3' and 4' and a hydroxymethyl group at position 3. It is isolated from the whole plant of Ophioglossum pedunculosum. It has a role as a plant metabolite.


The molecule <smiles>C#CCN1C(=O)COC2=CC(=C(C=C21)N3C(=O)C4=C(C3=O)CCCC4)F</smiles> is a benzoxazine that is N-(prop-2-yn-1-yl)-2H-1,4-benzoxazin-3(4H)-one which is substituted at position 6 by a 1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl group and at position 7 by a fluorine. A protoporphyrinogen oxidase inhibitor, it is used for the control of weeds in soya, peanuts, and a variety of vegetable and fruit crops. It has a role as a herbicide, an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a teratogenic agent. It is a benzoxazine, a terminal acetylenic compound, a dicarboximide and an organofluorine compound.


The molecule <smiles>C=1C=CC(=C2C(=CNC12)CC[N+](C)(C)C)O</smiles> <smiles>C=1C=CC(=C2C(=CNC12)CC[N+](C)(C)C)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is belonging to the inositol family of compounds, D-chiro-inositol (DCI) is an isomer of glucose. It is an important secondary messenger in insulin signal transduction. It has the role of geroprotector . It is also related to or classified as chiro-inositol  .


The molecule <smiles>CCCCOC1=CC=C(C=C1)C[N+]2([C@@H]3CC[C@H]2CC(C3)OC(=O)[C@H](CO)C4=CC=CC=C4)C</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of (2S)-3-hydroxy-2-phenylpropanoic acid with the hydroxy group of (3-endo)-8-(4-butoxybenzyl)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane. Its bromide salt is used as an antispasmodic drug. It has a role as a muscarinic antagonist and an antispasmodic drug. It is an aromatic ether, a carboxylic ester, a quaternary ammonium ion and a bridged compound.


The molecule <smiles>C(CCS(O)(=O)=O)C</smiles> <smiles>C(CCS(O)(=O)=O)C</smiles> is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is butyl. It is a conjugate acid of butane-1-sulfonate . It is also related to or classified as alkanesulfonic acid .


The molecule <smiles>O1[C@H](O[C@H]2O[C@H]([C@H](O)[C@@H]([C@H]2O)O)CO)[C@@H](O)[C@@H](O)[C@H]([C@H]1CO)O[C@H]3O[C@@H]([C@H](O[C@H]4O[C@H]([C@H](O[C@H]5O[C@@H]([C@@H](N[C@H]6C=C([C@@H](O[C@H]7O[C@@H]([C@H](O[C@H]8O[C@@H]([C@@H](N[C@H]9C=C([C@@H](O)[C@@H]([C@H]9O)O)CO)[C@@H]([C@H]8O)O)C)[C@@H]([C@H]7O)O)CO)[C@@H]([C@H]6O)O)CO)[C@@H]([C@H]5O)O)C)[C@@H]([C@@H]4O)O)CO)[C@@H]([C@H]3O)O)CO</smiles> <smiles>O1[C@H](O[C@H]2O[C@H]([C@H](O)[C@@H]([C@H]2O)O)CO)[C@@H](O)[C@@H](O)[C@H]([C@H]1CO)O[C@H]3O[C@@H]([C@H](O[C@H]4O[C@H]([C@H](O[C@H]5O[C@@H]([C@@H](N[C@H]6C=C([C@@H](O[C@H]7O[C@@H]([C@H](O[C@H]8O[C@@H]([C@@H](N[C@H]9C=C([C@@H](O)[C@@H]([C@H]9O)O)CO)[C@@H]([C@H]8O)O)C)[C@@H]([C@H]7O)O)CO)[C@@H]([C@H]6O)O)CO)[C@@H]([C@H]5O)O)C)[C@@H]([C@@H]4O)O)CO)[C@@H]([C@H]3O)O)CO</smiles> is Trestatin A. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)CO/N=C(\\CN2C=CN=C2)/C3=C(C=C(C=C3)Cl)Cl</smiles> is an oxime O-ether that is the 2,4-dichlorobenzyl ether of the oxime obtained by formal condensation of hydroxylamine with the carbonyl group of acetopnenone in which the phenyl group is substituted by chlorines at positions 2 and 4, and in which one of the hydrogens of the methyl group is replaced by a 1H-imidazol-1-yl group. An antifungal agent, it is used (generally as the nitrate salt) in creams and powders for the topical treatment of fungal skin infections. It has a role as an antiinfective agent. It is a member of imidazoles, an oxime O-ether, a dichlorobenzene, an imidazole antifungal drug and a conazole antifungal drug. It is a conjugate base of an oxiconazole(1+).


The molecule <smiles>CCC[C@H]([NH2+][C@H](C)C([O-])=O)C([O-])=O</smiles> <smiles>CCC[C@H]([NH2+][C@H](C)C([O-])=O)C([O-])=O</smiles> is conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>CC1(C=CC2=C(O1)C=CC(=C2)[C@@H]3CC(=O)C4=C(O3)C=C(C=C4)O)C</smiles> is a monohydroxyflavanone that is (2S)-2',2'-dimethyl-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one carrying a hydroxy substituent at position 7. It has a role as a plant metabolite and an apoptosis inhibitor. It is a monohydroxyflavanone and a member of phenols. It derives from a hydride of a 2H-chromene.


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


The molecule <smiles>C(/C(=C\\C(=O)O)/C(=O)O)C(=O)O</smiles> is the trans-isomer of aconitic acid. It has a role as a fundamental metabolite. It is a conjugate acid of a trans-aconitate(3-).


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is an anthocyanin cation consisting of delphinidin with two beta-D-glucosyl residues attached to the 3- and 5-hydroxy groups. It is an anthocyanin cation, a beta-D-glucoside and a 5-hydroxyanthocyanin O-beta-D-glucoside. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine.


The molecule <smiles>C([C@H](CC/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC</smiles> <smiles>C([C@H](CC/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC</smiles> is an icosanoid anion that is the conjugate base of 10,11-dihydroleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as icosanoid anion .


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


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


The molecule <smiles>C=CC(=O)C1=CC=C2N1CCC2</smiles> is a member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying an acryloyl substituent at position 5. It has a role as a mouse metabolite and a rat metabolite. It is a member of pyrrolizines, an enone and an aromatic ketone.


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


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=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 (13Z,16Z,19Z,22Z)-octacosatetraenoic acid. It is an unsaturated fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (13Z,16Z,19Z,22Z)-octacosatetraenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA(4-).


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@@H](C)CO</smiles> is N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. 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]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)OC)CO)O)O)O)O)O</smiles> is a derivative of vitexin having a alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety and a methyl group attached at the O-7 position of the chromene. It is a dihydroxyflavone, a monomethoxyflavone, a disaccharide derivative and a C-glycosyl compound. It derives from a vitexin. It is a conjugate acid of a 7-O-methylvitexin 2''-O-alpha-L-rhamnoside(1-).


The molecule <smiles>OB(O)c1ccc(F)cc1</smiles> <smiles>OB(O)c1ccc(F)cc1</smiles> is 4-fluorophenylboronic acid. Its functional parent is phenylboronic acid . It is also related to or classified as organofluorine compound  .


The molecule <smiles>O=C1NC(=O)N(C=C1C)C2OC(COP(=O)([O-])OC3C(O)C(O)C(OC3C[NH3+])OC4C(O)C(OC5OC(CO)C(O)C([NH3+])C5O)C(NC(=O)C(O)CC[NH3+])CC4[NH3+])C(O)C2</smiles> <smiles>O=C1NC(=O)N(C=C1C)C2OC(COP(=O)([O-])OC3C(O)C(O)C(OC3C[NH3+])OC4C(O)C(OC5OC(CO)C(O)C([NH3+])C5O)C(NC(=O)C(O)CC[NH3+])CC4[NH3+])C(O)C2</smiles> is 4'-thymidylylamikacin(3+). Its functional parent is amikacin(4+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC=C(C4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C=C4)C(=O)C3=C(O)C2)C(O)=O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC=C(C4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C=C4)C(=O)C3=C(O)C2)C(O)=O</smiles> is Genistein 4',7-O-diglucuronide. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-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-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from an icosanoic acid.


The molecule <smiles>C/C(=C\\CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C)/CCC3C(=C)CCCC3(C)C</smiles> is a triterpenoid alcohol that is a constituent of ambergris, an intestinal secretion of the sperm whale Physeter catodon. It has a role as a hypoglycemic agent and a mammalian metabolite. It is a triterpenoid and a tertiary alcohol.


The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltoheptaose heptasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. It is also related to or classified as maltoheptaose heptasaccharide .


The molecule <smiles>C([C@H](CC/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC</smiles> <smiles>C([C@H](CC/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC</smiles> is A leukotriene obtained by formal dehydrogenation of the 10,11-double bond in leukotriene B4. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It is a conjugate acid of 10,11-dihydroleukotriene B4(1-) .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as leukotriene  . It is also related to or classified as hydroxy polyunsaturated fatty acid , dihydroxy monocarboxylic acid .


The molecule <smiles>C(C[C@@H](CC(=O)NCCC[C@@H](CC(=O)NCCC[C@@H](CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=N[C@@H]([C@H](N2)[C@@H](CN)O)C(=O)O)CO)OC(=O)N)O)N)N)N)CN</smiles> is the streptothricin acid obtained by hydrolysis of the lactam group of streptothricin D. It is a conjugate base of a streptothricin D acid (pH 7.3).


The molecule <smiles>Clc1cc(Cl)cc(Cl)c1</smiles> <smiles>Clc1cc(Cl)cc(Cl)c1</smiles> is A trichlorobenzene carrying chloro substituents at positions 1, 3 and 5. It is also related to or classified as trichlorobenzene  .


The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO</smiles> is N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCCCC)O</smiles> is a C20 dihydroceramide in which the ceramide N-acyl group is specified as octacosanoyl. It is a C20 dihydroceramide and a N-(ultra-long-chain-acyl)-sphingoid base.


The molecule <smiles>N[NH-]</smiles> is a nitrogen hydride. It is a conjugate base of a hydrazine. It is a conjugate acid of a hydrazine-1,2-diide and a hydrazine-1,1-diide.


The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4-fluoro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=N7)/C=C\\8/C([C@@H](C(=N8)/C(=C4\\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]</smiles> is the conjugate base of adenosylcobalamin 5'-phosphate, formed by loss of two protons from the 5'-phosphate group. It is an organophosphate oxoanion and an alkylcob(III)alamin. It is a conjugate base of an adenosylcobalamin 5'-phosphate.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O)O</smiles> is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 3 and 4 have each been converted to the corresponding alpha-D-glucopyranosyl derivative. It derives from a maltose and a nigerose.


The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. It is also related to or classified as maltohexaose hexasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCC/C=C/[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C(\\C)/CCCCCC)O)O</smiles> is a glucosylceramide isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite and an antimicrobial agent.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is tetracosanoic acid having four double bonds located at positions 9, 12, 15 and 18 (the 9Z,12Z,15Z,18Z-isomer). It is an omega-6 fatty acid and a tetracosatetraenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z)-tetracosatetraenoate.


The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO</smiles> is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=C(C=C(OC1=O)CC(=O)CCCCCCCCCCCCCCCO)O</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 17-hydroxy-2-oxoheptadecyl group. It is a primary alcohol and a 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one.


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-GlcA-GlcNS6S. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.


The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltopentaose pentasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. It is also related to or classified as maltopentaose pentasaccharide .


The molecule <smiles>C[C@H](CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4</smiles> is an N-acylpyrrolidine arising by formal condensation of pyrrolidine with (3S)-3-methyl-4-(morpholin-4-yl)-2,2-diphenylbutanoic acid. An opioid analgesic that is structurally related to methadone, it is more poweful than morphine but shorter acting. It has been used (particularly as the hydrogen tartrate salt) for the treatment of severe pain, but was discontinued in the UK in 2004. It has a role as an opioid analgesic. It is a member of morpholines and a N-acylpyrrolidine.


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


The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl</smiles> is a pyridazinone, an organochlorine insecticide and an organochlorine acaricide. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor.


The molecule <smiles>C(CCN)CC(=O)[O-]</smiles> is an amino fatty acid anion that is the conjugate base of 5-aminopentanoic acid. It is a conjugate base of a 5-aminopentanoic acid.


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)S(=O)(=O)C3=CC=C(C=C3)C</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)S(=O)(=O)C3=CC=C(C=C3)C</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a branched trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosyl residue at the 3-position. It has a role as an epitope.


The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@@H](O1)[C@@H](/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoic acid.


The molecule <smiles>CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)O)O[C@@]4(C[C@H]([C@H](C([C@H]4C3)(C)C)O)O)C)O)C</smiles> is a stilbenoid derivative isolated from Macaranga alnifolia and Macaranga alnifolia and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a stilbenoid, an organic heterotricyclic compound, a member of resorcinols and a cyclic ether.


The molecule <smiles>OC(=O)C(=O)CC(=O)C(O)=O</smiles> <smiles>OC(=O)C(=O)CC(=O)C(O)=O</smiles> is an oxodicarboxylic acid that is glutaric acid which is substituted by oxo groups at positions 2 and 4. It is also related to or classified as oxo dicarboxylic acid , beta-diketone .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC3[C@@H]([C@H]([C@@H]([C@@H](O3)C(=O)[O-])O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate and carboxy groups of UDP-L-iduronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-L-iduronic acid.


The molecule <smiles>CCCC(C(=O)OCC)c1cc(O)cc(c1)-c1ccc(cc1)C(F)(F)F</smiles> <smiles>CCCC(C(=O)OCC)c1cc(O)cc(c1)-c1ccc(cc1)C(F)(F)F</smiles> is ethyl 2-[5-hydroxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate. It is also related to or classified as ethyl ester  . It is also related to or classified as hydroxybiphenyls  . It is also related to or classified as biphenylyl carboxylate ester , (trifluoromethyl)benzenes .


The molecule <smiles>C/C=C\\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]([C@@H]3N(C5=CC=CC=C45)C(=O)C)CO</smiles> is a monoterpenoid indole alkaloid with formula C21H26N2O2, isolated from several species of Strychnos. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a primary alcohol, a tertiary amino compound, an organic heteropentacyclic compound and a member of acetamides.


The molecule <smiles>C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)[O-])[NH3+]</smiles> is the amino acid zwitterion formed from thyroxine by transfer of a proton from the carboxy group to the amino group. Major species at pH 7.3. It is a tautomer of a thyroxine.


The molecule <smiles>CCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O</smiles> is a sphingoid that is the C17 analogue of sphingosine. It is an aminodiol and a sphingoid. It is a conjugate base of a C17 sphingosine(1+).


The molecule <smiles>C1COCCC1CN2[C@H]([C@H](C23CN(C3)CC4=NC=CS4)C5=CC=CC=C5)CO</smiles> <smiles>C1COCCC1CN2[C@H]([C@H](C23CN(C3)CC4=NC=CS4)C5=CC=CC=C5)CO</smiles> is [(2R,3R)-1-(4-oxanylmethyl)-3-phenyl-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)O</smiles> is the alpha-anomer of N-acetyl-D-galactosamine 1-phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N-acetyl-alpha-D-galactosamine 1-phosphate(2-).


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)N</smiles> is a dipeptide composed of L-phenylalanine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-histidine. It is a tautomer of a Phe-His zwitterion.


The molecule <smiles>C([C@H](CC/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O)O</smiles> <smiles>C([C@H](CC/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O)O</smiles> is an icosanoid anion that is the conjugate base of 10,11-dihydro-20,20-dihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as icosanoid anion .


The molecule <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3O1)C)O)O)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)OC(=O)/C=C/C6=CC=CC=C6)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)OC(=O)CCCCC)O</smiles> is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a hexanoate ester. It derives from a (S)-2-methylbutyric acid, a trans-cinnamic acid, a jalapinolic acid and a hexanoic acid.


The molecule <smiles>[NH3+][C@@H](COP([O-])(=O)OCC(O)CO)C([O-])=O</smiles> <smiles>[NH3+][C@@H](COP([O-])(=O)OCC(O)CO)C([O-])=O</smiles> is A organophosphate oxoanion that is the conjugate base of glycerol 1-phosphoserine; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A diadenosyl tetraphosphate compound having the two 5'-adenosyl residues attached at the P(1)- and P(4)-positions. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of P(1),P(4)-bis(5'-adenosyl) tetraphosphate(4-) . It is also related to or classified as diadenosyl tetraphosphate .


The molecule <smiles>O1[C@@H](CC(=O)C=2C1=C(C(O)=C(C2OC)C)C=O)C3=CC=CC=C3</smiles> <smiles>O1[C@@H](CC(=O)C=2C1=C(C(O)=C(C2OC)C)C=O)C3=CC=CC=C3</smiles> is Desmosflavanone II. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=C)[C@@H](CCC(=O)C)CC(=O)[O-]</smiles> is an optically active form of 3-isopropenyl-6-oxoheptanoate having (3S)-configuration. It derives from a (4R,7S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one and a (4S,7R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate base of a (3S)-3-isopropenyl-6-oxoheptanoic acid. It is an enantiomer of a (3R)-3-isopropenyl-6-oxoheptanoate.


The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=CC(=C3)C(C)(C)C=C)O)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 2', a prenyl group at position 8 and a dimethylallyl group at position 5'. Isolated from Dalea boliviana, it exhibits inhibitory activity against tyrosinase. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite.


The molecule <smiles>C1=CC=C(C=C1)CC(CC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion that is the conjugate base of 2-benzylsuccinic acid. It has a role as a bacterial xenobiotic metabolite. It derives from a succinate(2-). It is a conjugate base of a 2-benzylsuccinic acid.


The molecule <smiles>C(CCCCCCC(=O)O)CCCCCCO</smiles> is an omega-hydroxy-long-chain fatty acid that is myristic (tetradecanoic) acid substituted at position 14 by a hydroxy group. It derives from a tetradecanoic acid. It is a conjugate acid of a 14-hydroxymyristate.


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C(=O)O</smiles> is a beta-D-glucoside resulting from the formal condensation the tertiary allylic hydroxy group of steviol with beta-D-glucopyranose. It is a beta-D-glucoside, a monocarboxylic acid, a tetracyclic diterpenoid, a bridged compound, an ent-kaurane diterpenoid and a diterpene glycoside. It derives from a steviol. It is a conjugate acid of a steviolmonoside(1-).


The molecule <smiles>CC(=O)CC(=O)CCC(=O)O</smiles> is a dioxo monocarboxylic acid that is heptanoic acid in which oxo groups replace the hydrogens at positions 4 and 6. It is an abnormal metabolite of the tyrosine metabolic pathway and a marker for type 1 tyrosinaemia. It has a role as a human metabolite. It is a beta-diketone and a dioxo monocarboxylic acid.


The molecule <smiles>CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N)N</smiles> is the L-valinyl ester of ganciclovir, into which it is rapidly converted by intestinal and hepatic esterases. It is a synthetic analogue of 2'-deoxyguanosine. It has a role as a prodrug and an antiviral drug. It is a member of purines and a L-valyl ester. It derives from a guanine and a ganciclovir.


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[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[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)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO[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[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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)O)O)NC(=O)C)O)O)O)NC(=O)C)O</smiles> is an amino oligosaccharide that is a branched pentadecasaccharide derivative comprising N-glycoloylneuraminic acid, D-galactose, N-acetyl-D-glucosamine and D-mannoseD residues linked as shown. It constitutes the N-glycan moiety in bovine thyroglobulin. It is an amino oligosaccharide, a glucosamine oligosaccharide and a N-glycan derivative.


The molecule <smiles>C([C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])O)O</smiles> is a glycerol 1-phosphoserine(1-) in which the glycero portion has R-configuration and the serine moiety has L-configuration. It is a glycerol 1-phosphoserine(1-) and a sn-glycerophosphodiester(1-). It is a conjugate base of a sn-glycero-3-phosphoserine.


The molecule <smiles>CC1=C(OC2=CC(=C(C=C12)O)OC)C3=CC=C(C=C3)O</smiles> is a member of 1-benzofurans, an aromatic ether and a polyphenol. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite.


The molecule <smiles>CC(=O)C12N\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O</smiles> <smiles>CC(=O)C12N\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O</smiles> is octacarboxylate anion of precorrin-5. It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>CC1C23C4=C([C@@](C(=N4)/C=C\\5/C(=C([C@@]([N-]5)(CC6=C([C@](C(=N6)/C=C(\\[N-]2)/[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])C)CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])CC(=O)[O-].[Co]</smiles> is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5A; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-5A.


The molecule <smiles>C[C@@H]1[C@H](C[C@@H]([C@H](O1)OC2[C@@H]([C@H](C([C@@H]([C@@H]2O)O)O)O)O)N)N=C(C(=O)O)N</smiles> is an amino cyclitol glycoside that is isolated from Streptomyces kasugaensis and exhibits antibiotic and fungicidal properties. It has a role as a bacterial metabolite, a protein synthesis inhibitor and an antifungal agrochemical. It is an amino cyclitol glycoside, an aminoglycoside antibiotic, a monosaccharide derivative, a carboxamidine and an antibiotic fungicide.


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O</smiles> is a purine ribonucleoside 5'-diphosphate having xanthosine as the nucleobase. It has a role as an Escherichia coli metabolite. It is a xanthosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It is a conjugate acid of a XDP(3-).


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is an alpha-L-Fucp-(1->6)-D-Glcp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-glucose . Its functional parent is alpha-L-fucose . It is also related to or classified as alpha-L-Fucp-(1->6)-D-Glcp  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O)CO)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is a branched amino hexasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine linear pentasaccharide carries at the galactose residue proximal to the reducing end a second alpha-L-fucosyl residue via a (1->2) linkage. It is an amino sugar and an amino hexasaccharide.


The molecule <smiles>[H][C@@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)c2ccc(O)cc2O[C@]1([H])c1ccc(O)c(O)c1</smiles> <smiles>[H][C@@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)c2ccc(O)cc2O[C@]1([H])c1ccc(O)c(O)c1</smiles> is A flavanone glycoside that consists of fustin attached to a beta-D-galactosyl moiety at position 3 via a glycosidic linkage. Its functional parent is fustin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as beta-D-galactoside  . It is also related to or classified as trihydroxyflavanone , 3'-hydroxyflavanones , monosaccharide derivative , flavanone glycoside .


The molecule <smiles>S1C(=NC(=C1)C(=O)OC)C(NC(=O)C(NC(C=C)(C)C)CC)C(CC)C</smiles> <smiles>S1C(=NC(=C1)C(=O)OC)C(NC(=O)C(NC(C=C)(C)C)CC)C(CC)C</smiles> is Viridisamide A. It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>CC1CCCCC1</smiles> <smiles>CC1CCCCC1</smiles> is A cycloalkane that is cyclohexane substituted by a single methyl group. It has the role of aprotic solvent . It has the role of plant metabolite . It has the role of human metabolite .  It is also related to or classified as cycloalkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC([H])=O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC([H])=O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> is A glycoside that consists of three N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. Its functional parent is alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo . It is also related to or classified as glycoside  . It is also related to or classified as methyl ester  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CNC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>O=C1C2=C(O)C(OC)=C(O)C=3C2=C(C(O)=CC3C)C([C@@]1(O)C(C(=O)C)(C)C)=O</smiles> <smiles>O=C1C2=C(O)C(OC)=C(O)C=3C2=C(C(O)=CC3C)C([C@@]1(O)C(C(=O)C)(C)C)=O</smiles> is Sculezonone A. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon .


The molecule <smiles>O=P([O-])([O-])OCC1OC(N2C=NC=3C(S)=NC=NC32)C(O)C1O</smiles> <smiles>O=P([O-])([O-])OCC1OC(N2C=NC=3C(S)=NC=NC32)C(O)C1O</smiles> is the ionised form of 6-Thioinosine-5'-monophosphate (Chebi:2332). It is also related to or classified as organic molecular entity .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C)C(O)=O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C)C(O)=O</smiles> is A glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen is replaced by a p-tolyl group. It has the role of mouse metabolite . It has the role of rat metabolite . It is a conjugate acid of p-tolyl beta-D-glucuronide(1-) . It is also related to or classified as glucosiduronic acid .


The molecule <smiles>CC(C)C[C@@H](C(=O)NC1=CC2=CC=CC=C2C(=C1)OC)N</smiles> is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of L-leucine with the amino group of 4-methoxy-2-naphthylamine. It has a role as a chromogenic compound. It is an amino acid amide, a L-leucine derivative, an aromatic amide, a member of naphthalenes and an aromatic ether.


The molecule <smiles>FC(C(F)(F)F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1Cl</smiles> <smiles>FC(C(F)(F)F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1Cl</smiles> is noviflumuron. It is also related to or classified as dichlorobenzene  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as aromatic ether , benzoylurea insecticide .


The molecule <smiles>CC1CCC(C)CC1</smiles> <smiles>CC1CCC(C)CC1</smiles> is A cycloalkane that is cyclohexane substituted by a methyl group at positions 1 and 4. It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as cycloalkane  .


The molecule <smiles>C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC(OC(CO)CO)=O)=O)O)=C/[C@H](CCCCC)O</smiles> <smiles>C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC(OC(CO)CO)=O)=O)O)=C/[C@H](CCCCC)O</smiles> is A 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin E2 with the 2-hydroxy group of glycerol. It has the role of human metabolite . Its functional parent is prostaglandin E2 . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as 2-monoglyceride  . It is also related to or classified as prostaglandins E  . It is also related to or classified as tetrol , alicyclic ketone .


The molecule <smiles>[H]C(F)(F)F</smiles> <smiles>[H]C(F)(F)F</smiles> is fluoroform. It has the role of refrigerant . It is also related to or classified as fluoromethanes .


The molecule <smiles>C1CNNC1</smiles> <smiles>C1CNNC1</smiles> is an azacycloalkane that is the 1,2-diaza derivative of cyclopentane. It is also related to or classified as saturated organic heteromonocyclic parent , azacycloalkane , pyrazolidines .


The molecule <smiles>O=C1C=2C(=CC(C1(OC(=O)C)C)=O)[C@H](OC(=O)/C=C/C=C/C=C/CCC)[C@]3(O[C@H](CC[C@H]3OC(=O)CCC(=O)O)C)OC2</smiles> <smiles>O=C1C=2C(=CC(C1(OC(=O)C)C)=O)[C@H](OC(=O)/C=C/C=C/C=C/CCC)[C@]3(O[C@H](CC[C@H]3OC(=O)CCC(=O)O)C)OC2</smiles> is Decipinin A. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C)C([O-])=O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C)C([O-])=O</smiles> is A carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy group of p-tolyl beta-D-glucuronide. It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>C/C(=C(\\CC(=O)O)/C(=O)O)/C(=O)O</smiles> is a tricarboxylic acid comprising (Z)-but-2-ene having the three carboxy groups at the 1-, 2- and 3-positions. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (Z)-but-2-ene-1,2,3-tricarboxylate.


The molecule <smiles>[Fr-]</smiles> <smiles>[Fr-]</smiles> is francide. It is also related to or classified as monoatomic monoanion  . It is also related to or classified as francium molecular entity .


The molecule <smiles>C(CCC)(=O)NCCCCN</smiles> <smiles>C(CCC)(=O)NCCCCN</smiles> is N-butyrylputrescine. Its functional parent is putrescine . It is also related to or classified as secondary carboxamide  . It is also related to or classified as primary amino compound .


The molecule <smiles>[C@](=C(\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12[C@@](C[C@H](CC1(C)C)O)(O2)C)/C)/C)\C)\C)[H])=C3C(C[C@H](O)C[C@@]3(C)O)(C)C</smiles> <smiles>[C@](=C(\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12[C@@](C[C@H](CC1(C)C)O)(O2)C)/C)/C)\C)\C)[H])=C3C(C[C@H](O)C[C@@]3(C)O)(C)C</smiles> is A neoxanthin in which all of the double bonds have trans geometry. It has the role of biological pigment . It has the role of plant metabolite . It is also related to or classified as neoxanthin  .


The molecule <smiles>O=C(O)[C@@H](N)C[N+]([O-])=NO</smiles> <smiles>O=C(O)[C@@H](N)C[N+]([O-])=NO</smiles> is L-alanosine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC([H])=O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC([H])=O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> is A glycoside that consists of four N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. Its functional parent is alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo . It is also related to or classified as glycoside  . It is also related to or classified as methyl ester  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>C[C@@H](C(=O)[O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O)O</smiles> is the trianion obtained by removal of protons from the carboxylic acid and phosphate groups of L-lactyl-2-diphospho-5'-guanosine. It is a carboxylic acid trianion and an organophosphate oxoanion. It is a conjugate base of a L-lactyl-2-diphospho-5'-guanosine.


The molecule <smiles>O=C1O[C@](C(=O)OC)(CC2=C(O)C(=C(OC)C=C2)CC=C(C)C)C(=C1O)C3=CC=C(O)C=C3</smiles> <smiles>O=C1O[C@](C(=O)OC)(CC2=C(O)C(=C(OC)C=C2)CC=C(C)C)C(=C1O)C3=CC=C(O)C=C3</smiles> is Terrephenol B. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>NCC(O)CCC(N)C(O)=O</smiles> <smiles>NCC(O)CCC(N)C(O)=O</smiles> is A hydroxylysine that is lysine substituted by a hydroxy group at position 5. It is a conjugate acid of 5-hydroxylysinate . It is also related to or classified as hydroxylysine .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycerol with myristoyl and palmitoleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a tetradecanoate ester. It derives from a palmitoleic acid.


The molecule <smiles>O[C@@H]1COC(OC[C@H]2OC(Oc3c(oc4ccccc4c3=O)-c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1COC(OC[C@H]2OC(Oc3c(oc4ccccc4c3=O)-c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that consists of flavonol attached to a D-xylosyl-D-glucosyl residue at position 3 via a glycosidic linkage. Its functional parent is flavonol . It is also related to or classified as xylosylglucoside  . It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as disaccharide derivative .