The molecule <smiles>COC(=O)NS(=O)(=O)C1=CC=C(C=C1)N</smiles> is a carbamate ester that is methyl carbamate substituted by a (4-aminophenyl)sulfonyl group at the nitrogen atom. A dihydropteroate synthase inhibitor, it is used (normally as the corresponding sodium salt, asulam-sodium) as a herbicide, mainly for killing bracken. It has a role as an environmental contaminant, a xenobiotic, a herbicide, an agrochemical and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is a sulfonamide, a carbamate ester, a substituted aniline and a primary amino compound. It is a conjugate acid of an asulam(1-).


The molecule <smiles>C[C@@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CCC/C(=C\\C(=O)C=C(C)C)/C</smiles> is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4,8-dimethyl-4(Z),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid.


The molecule <smiles>C(N[C@H](C(O)=O)O)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> <smiles>C(N[C@H](C(O)=O)O)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid with the amino group of (2S)-hydroxyglycine. Its functional parent is alpha-linolenic acid . It is a conjugate acid of N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycinate . It is also related to or classified as N-acyl-(2S)-hydroxyglycine  .


The molecule <smiles>C[C@@]1(CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CN=CC=C5)C)OC(=O)C6=CC=CC=C6)O</smiles> is a sesquiterpene alkaloid that is isolated from the stem of Tripterygium regelii. It has a role as a plant metabolite. It is a sesquiterpene alkaloid, a benzoate ester, an organic heterotricyclic compound, an oxacycle, a bridged compound, a tertiary alcohol, a pyridine alkaloid and a dihydroagarofuran sesquiterpenoid. It derives from a nicotinic acid.


The molecule <smiles>C1CNP(=O)(OC1)N(CCCl)CCCl</smiles> is a phosphorodiamide that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by two 2-chloroethyl groups at the amino nitrogen atom. It has a role as a carcinogenic agent, an alkylating agent, an immunosuppressive agent, an antineoplastic agent, an antirheumatic drug, an environmental contaminant, a xenobiotic and a drug allergen. It is a phosphorodiamide, a nitrogen mustard and an organochlorine compound.


The molecule <smiles>C(N[C@H](C([O-])=O)O)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> <smiles>C(N[C@H](C([O-])=O)O)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is an N-acyl-(2S)-hydroxyglycinate that is the conjugate base of N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-(2S)-hydroxyglycinate  .


The molecule <smiles>[H]S(O)(=O)=O</smiles> <smiles>[H]S(O)(=O)=O</smiles> is sulfonic acid. It is a conjugate acid of sulfonate . It is also related to or classified as sulfur oxoacid .


The molecule <smiles>CC(=O)C1=NCCCC1</smiles> <smiles>CC(=O)C1=NCCCC1</smiles> is A tetrahydropyridine compound, bearing an acetyl group in the 6-position. It has the role of Maillard reaction product . It is also related to or classified as tetrahydropyridine .


The molecule <smiles>CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of nalidixic acid; major species at pH 7.3. It is a conjugate base of a nalidixic acid.


The molecule <smiles>C(CCCCCCCCCCCCC)(=O)N[C@H](C(O)=O)O</smiles> <smiles>C(CCCCCCCCCCCCC)(=O)N[C@H](C(O)=O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of tetradecanoic acid (myristic acid) with the amino group of (2S)-hydroxyglycine. Its functional parent is tetradecanoic acid . It is a conjugate acid of N-tetradecanoyl-(2S)-hydroxyglycinate . It is also related to or classified as N-acyl-(2S)-hydroxyglycine  .


The molecule <smiles>C(CN)CNCCCNCCCN</smiles> is a polyazaalkane consisting of a 13-membered straight chain alkane with aza-groups at the 1-, 5-, 9- and 13-positions. It is a polyazaalkane and a tetramine. It is a conjugate base of a 3,3,3-tetraminium(4+).


The molecule <smiles>CSC1=CC=CC=C1</smiles> is an aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group. It is an aryl sulfide and a member of benzenes. It derives from a thiophenol.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O</smiles> is A monoacylglycerol phosphate having palmitoyl as the acyl group on O-1 and with the phosphate group on O-3. It is a conjugate acid of 1-palmitoylglycerol 3-phosphate(2-) . It is also related to or classified as 2-lysophosphatidic acid  .


The molecule <smiles>C(CCCCCCCCCCCCC)(=O)N[C@H](C([O-])=O)O</smiles> <smiles>C(CCCCCCCCCCCCC)(=O)N[C@H](C([O-])=O)O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-tetradecanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is also related to or classified as N-acyl-(2S)-hydroxyglycinate  .


The molecule <smiles>[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O)[C@@H](O)CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O)[C@@H](O)CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A linear pentasaccharide consisting of a beta-D-galactose residue, three L-glycero-alpha-D-manno-heptose residues and (at the reducing end) a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo) residue linked sequentially (1->2), (1->2), (1->3) and (1->5); the structure is that of the pentasaccharide epitope from Haemophilus influenzae MAHI 4. It has the role of epitope . It is also related to or classified as pentasaccharide .


The molecule <smiles>[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O</smiles> <smiles>[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O</smiles> is d-glycero-D-manno-heptose in which the hydrogen of the primary hydroxy group is substituted by a dihydrogen phosphate group. It has the role of Escherichia coli metabolite . It is a conjugate acid of D-glycero-D-manno-heptose 7-phosphate(2-) . It is also related to or classified as aldoheptose phosphate .


The molecule <smiles>CCCCCC(/C=C/C(C(CCCCCCCC(=O)O)O)O)O</smiles> is a TriHOME that is (11E)-octadec-11-enoic acid in which the three hydroxy substituents are located at positions 9, 10 and 13. It has a role as a human blood serum metabolite. It is a TriHOME, a monounsaturated fatty acid, a long-chain fatty acid and a straight-chain fatty acid.


The molecule <smiles>C(CCCCCCCCCCC)(=O)N[C@H](C(O)=O)O</smiles> <smiles>C(CCCCCCCCCCC)(=O)N[C@H](C(O)=O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of dodecanoic acid (lauric acid) with the amino group of (2S)-hydroxyglycine. Its functional parent is dodecanoic acid . It is a conjugate acid of N-dodecanoyl-(2S)-hydroxyglycinate . It is also related to or classified as (2S)-alpha-hydroxyglycine  .


The molecule <smiles>[O-]Cl(=O)(=O)=O</smiles> <smiles>[O-]Cl(=O)(=O)=O</smiles> is A monovalent inorganic anion obtained by deprotonation of perchloric acid. It is also related to or classified as chlorine oxoanion , monovalent inorganic anion .


The molecule <smiles>CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the conjugate base of menadione sulfonic acid, arising from deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a menadione sulfonic 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]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O</smiles> is a flavanone glycoside that is 4'-methoxy-5,7-dihydroxyflavanone attached to a neohesperidose (alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose) residue via a glycosidic linkage. It has been isolated from the fruits of Poncirus trifoliata and exhibits inhibitory activity against liopolysaccharide (LPS)-induced prostaglandin E2 and interleukin-6 (IL-6) production. It has a role as a plant metabolite. It is a monomethoxyflavanone, a flavanone glycoside, a disaccharide derivative, a neohesperidoside and a member of 4'-methoxyflavanones. It derives from a 4'-methoxy-5,7-dihydroxyflavanone.


The molecule <smiles>Nc1nc(N)nc(Cl)n1</smiles> <smiles>Nc1nc(N)nc(Cl)n1</smiles> is 6-chloro-1,3,5-triazine-2,4-diamine. Its functional parent is 1,3,5-triazine-2,4-diamine . Its functional parent is 2-chloro-1,3,5-triazine . It is also related to or classified as chloro-1,3,5-triazine , diamino-1,3,5-triazine .


The molecule <smiles>C(CCCCCCCCCCC)(=O)N[C@H](C([O-])=O)O</smiles> <smiles>C(CCCCCCCCCCC)(=O)N[C@H](C([O-])=O)O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-dodecanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is also related to or classified as N-acyl-(2S)-hydroxyglycinate  .


The molecule <smiles>[Na+].[O-][V](=O)=O</smiles> <smiles>[Na+].[O-][V](=O)=O</smiles> is an inorganic sodium salt having metavanadate as the counterion. It is also related to or classified as inorganic sodium salt .


The molecule <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC([O-])=O)C([O-])=O)ncnc12</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC([O-])=O)C([O-])=O)ncnc12</smiles> is tetraanion of N(6)-(1,2-dicarboxyethyl)-AMP arising from deprotonation of carboxylic acid and phosphate functions. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCCN(C)C)O)O)O</smiles> is a member of the class of prostaglandins Falpha that is the dimethylamine derivative of prostaglandin F2alpha. It has a role as a metabolite. It is a prostaglandins Falpha and a tertiary amine. It derives from a prostaglandin F2alpha and a dimethylamine.


The molecule <smiles>CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of methacrylyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>C(CCCCCCCCC)(=O)N[C@H](C(O)=O)O</smiles> <smiles>C(CCCCCCCCC)(=O)N[C@H](C(O)=O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of decanoic acid (capric acid) with the amino group of (2S)-hydroxyglycine. Its functional parent is decanoic acid . It is a conjugate acid of N-decanoyl-(2S)-hydroxyglycinate . It is also related to or classified as N-acyl-(2S)-hydroxyglycine  .


The molecule <smiles>O=C1C2=C(OC3=C4C5=C(C(O)=CC(C5=C(C(C(C1)C)C4C)C6=C(O)C=CC=C6O)=O)C(=C3)O)C=CC=C2O</smiles> <smiles>O=C1C2=C(OC3=C4C5=C(C(O)=CC(C5=C(C(C(C1)C)C4C)C6=C(O)C=CC=C6O)=O)C(=C3)O)C=CC=C2O</smiles> is Sporothrin C. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>CS(=O)(=O)/N=C(/C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-])\\[O-].[Na+]</smiles> is an organic sodium salt that is the sodium salt of fomesafen. A protoporphyrinogen oxidase inhibitor, it was specially developed for post-emergence control of broad-leaf weeds in soya. It has a role as an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide. It contains a fomesafen(1-).


The molecule <smiles>C(CCCCCCCCC)(=O)N[C@H](C([O-])=O)O</smiles> <smiles>C(CCCCCCCCC)(=O)N[C@H](C([O-])=O)O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-decanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is also related to or classified as N-acyl-(2S)-hydroxyglycinate  .


The molecule <smiles>C[Se]CC(N)C(O)=O</smiles> <smiles>C[Se]CC(N)C(O)=O</smiles> is an alpha-amino acid compound having methylselanylmethyl as the side-chain. It has the role of antineoplastic agent . It has the role of human metabolite . It is a conjugate acid of Se-methylselenocysteinate . It is also related to or classified as selenocysteines , non-proteinogenic alpha-amino acid .


The molecule <smiles>C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5NC</smiles> is a phorbol ester consisting of phorbol that is acylated at positions 12 and 13 by 2-(methylamino)benzoyl and acetyl groups respectively. It has a role as a metabolite and a fluorescent probe. It is a phorbol ester and a tertiary alpha-hydroxy ketone.


The molecule <smiles>COc1cc(\C=C\C=O)cc(O)c1O</smiles> <smiles>COc1cc(\C=C\C=O)cc(O)c1O</smiles> is 5-Hydroxyconiferaldehyde. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C(CCCCCCC)(=O)N[C@H](C(O)=O)O</smiles> <smiles>C(CCCCCCC)(=O)N[C@H](C(O)=O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of octanoic acid (caprylic acid) with the amino group of (2S)-hydroxyglycine. Its functional parent is octanoic acid . It is a conjugate acid of N-octanoyl-(2S)-hydroxyglycinate . It is also related to or classified as N-acyl-(2S)-hydroxyglycine  .


The molecule <smiles>[Li]C(=C)OCC</smiles> <smiles>[Li]C(=C)OCC</smiles> is A vinyllithium compound bearing an ethoxy group at the 1-position. It is also related to or classified as vinyllithium compound .


The molecule <smiles>O=C1N2[C@H](C(=O)N3[C@@]1(O)[C@@H](O)[C@@]4(NC=5C=C(OC)C=CC5C4=O)[C@@H]3C=C(C)C)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N3[C@@]1(O)[C@@H](O)[C@@]4(NC=5C=C(OC)C=CC5C4=O)[C@@H]3C=C(C)C)CCC2</smiles> is (3R,4S,5S,6S,9S)-3,4-dihydroxy-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,2'-1H-indole]-2,3',8-trione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[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)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)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)NC(=O)C)O)NC(=O)C)OCCCCCCCCCCCCCCCC</smiles> is an N-glycosylated dialkylglycerophosphoethanolamine in which the dialkylglycerophosphoethanolamine is 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine and the glycosylating saccharide is the branched nonasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc, the GlcNAc residue at the reducing end of which is in the ring-opened form. It has a role as a neoglycolipid probe. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>[O-]S([S-])(=O)=O</smiles> <smiles>[O-]S([S-])(=O)=O</smiles> is A divalent inorganic anion obtained by removal of both protons from thiosulfuric acid. It has the role of human metabolite . It is also related to or classified as sulfur oxoanion , sulfur oxide , divalent inorganic anion .


The molecule <smiles>C(CCCCCCC)(=O)N[C@H](C([O-])=O)O</smiles> <smiles>C(CCCCCCC)(=O)N[C@H](C([O-])=O)O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-octanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is also related to or classified as N-acyl-(2S)-hydroxyglycinate  .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])N</smiles> is an alpha-amino-acid anion that is the conjugate base of tryptophan, arising from deprotonation of the carboxy group. It is a conjugate base of a tryptophan.


The molecule <smiles>[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O)[C@@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O)[C@@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A linear tetrasaccharide consisting of three L-glycero-alpha-D-manno-heptosyl residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (Kdo) residue linked sequentially (1->2), (1->2) and (1->5); corresponds to the tetrasaccharide epitope from Haemophilus influenzae MAHI 3. It has the role of epitope . It is also related to or classified as tetrasaccharide  .


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


The molecule <smiles>[3He]</smiles> is the stable isotope of helium with relative atomic mass 3.016029. The least abundant (0.000137 atom percent) isotope of naturally occurring helium. It contains a helion.


The molecule <smiles>[NH3+]Cc1ccccc1</smiles> <smiles>[NH3+]Cc1ccccc1</smiles> is the conjugate acid of benzylamine; major product at pH 7.3. It is a conjugate acid of benzylamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C(/C(=C/C(C(=O)O)=O)/C(=O)O)C(O)=O</smiles> <smiles>C(/C(=C/C(C(=O)O)=O)/C(=O)O)C(O)=O</smiles> is (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid. It is a conjugate acid of (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylate .  It is also related to or classified as enone  . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C</smiles> is an organic heterotricyclic compound that is 1,3,4,6,7,8-hexahydrocyclopenta[g]isochromene substituted by methyl groups at positions 4, 6, 6, 7, 8 and 8 respectively. It is a synthetic musk used as a fragrance in cosmetics. It has a role as a fragrance. It is a member of isochromenes and an organic heterotricyclic compound.


The molecule <smiles>C(/C(=C/C(C(=O)[O-])=O)/C(=O)[O-])C([O-])=O</smiles> <smiles>C(/C(=C/C(C(=O)[O-])=O)/C(=O)[O-])C([O-])=O</smiles> is A tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of(2Z)-4-oxobut-2-ene-1,2,4-tricarboxylate, The major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is trianion of UDP-N-acetyl-D-galactosamine 4-sulfate arising from deprotonation of the sulfate and phosphate OH groups; major species at pH 7.3. It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is tricosanoic acid substituted by a methyl group at position 22. It has a role as a mammalian metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a long-chain fatty acid. It derives from a tricosanoic acid.


The molecule <smiles>O=C1C=2C(OC(=C1)C)=C(C3=CC(OC)=CC(=C3C2O)OC)C4=C(O)C=CC(=C4)C=5C(=O)NCC5CC6=CC(OC)=C(O)C=C6</smiles> <smiles>O=C1C=2C(OC(=C1)C)=C(C3=CC(OC)=CC(=C3C2O)OC)C4=C(O)C=CC(=C4)C=5C(=O)NCC5CC6=CC(OC)=C(O)C=C6</smiles> is Carbonarin J. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC1c2ccccc2-c2ccccc12</smiles> <smiles>OC1c2ccccc2-c2ccccc12</smiles> is A member of the class of  hydroxyfluorenes that is 9H-fluorene substituted by a hydroxy group at position 9 (the non-aromatic carbon). It has the role of animal metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxyfluorenes .


The molecule <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1[C@H](O)[C@@]4(C(=C[C@H](O)[C@H]5[C@]4(CC[C@@H]6[C@@]57CO[C@@](C6(C)C)(O)CC7)C)C)O3</smiles> <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1[C@H](O)[C@@]4(C(=C[C@H](O)[C@H]5[C@]4(CC[C@@H]6[C@@]57CO[C@@](C6(C)C)(O)CC7)C)C)O3</smiles> is 18-hydroxydecaturin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C1NC(C(=O)N2C1(O)CCC2)C(O)C</smiles> <smiles>O=C1NC(C(=O)N2C1(O)CCC2)C(O)C</smiles> is Soboliferamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=CC[C@@]23[C@H]1[C@@H]4[C@@H](CC[C@@]2(O3)C)C(=C)C(=O)O4</smiles> is an organic heterotetracyclic compound and guaianolide sesquiterpene lactone that is acrylic acid which is substituted at position 2 by a 4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl group in which the double bond in the 7-membered ring has been epoxidised and in which the hydroxy group and the carboxy group have undergone formal condensation to give the corresponding gamma-lactone. It is found in Artemisia glabella. Arglabin-DMA HCl, the hydrochloride salt of the adduct resulting from the conjugate addition of dimethylamine to the ene-lactone moiety, has been successfully used in Khazakhstan for the treatment of breast, colon, ovarian and lung cancers. It has a role as an antineoplastic agent and a metabolite. It is an organic heterotetracyclic compound, a gamma-lactone, an epoxide and a sesquiterpene lactone.


The molecule <smiles>[NH3+]\C(=C/c1c[nH]c2ccccc12)C([O-])=O</smiles> <smiles>[NH3+]\C(=C/c1c[nH]c2ccccc12)C([O-])=O</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of alpha,beta-didehydrotryptophan; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C(CCCCC)(=O)N[C@H](C(O)=O)O</smiles> <smiles>C(CCCCC)(=O)N[C@H](C(O)=O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of hexanoic acid (caproic acid) with the amino group of (2S)-hydroxyglycine. Its functional parent is hexanoic acid . It is a conjugate acid of N-hexanoyl-(2S)-hydroxyglycinate . It is also related to or classified as N-acyl-(2S)-hydroxyglycine  .


The molecule <smiles>OC1N=C(c2ccccc2F)c2cc(Cl)ccc2N(CCC#N)C1=O</smiles> <smiles>OC1N=C(c2ccccc2F)c2cc(Cl)ccc2N(CCC#N)C1=O</smiles> is A 1,4-benzodiazepinone compound having a 2-cyanoethyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-fluorophenyl group at the 5-position and a chloro substituent at the 7-position, it has general properties similar to those of diazepam and has been used for the short-term management of sleep disorders. It has the role of anticonvulsant . It has the role of sedative .  It is also related to or classified as organochlorine compound  . It is also related to or classified as 1,4-benzodiazepinone .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O)O)O)O)CO)O)O</smiles> is a branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having 6-O-sulfo-beta-D-glucopyranosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively. It is an oligosaccharide sulfate and an amino trisaccharide. It is a conjugate acid of a N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine.


The molecule <smiles>C(CCCCC)(=O)N[C@H](C([O-])=O)O</smiles> <smiles>C(CCCCC)(=O)N[C@H](C([O-])=O)O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is also related to or classified as N-acyl-(2S)-hydroxyglycinate  .


The molecule <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(O)=O</smiles> <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(O)=O</smiles> is the fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues. Its functional parent is 2-phospho-L-lactic acid . It is a conjugate acid of F420-0(2-) . It is a conjugate acid of F420-0(3-) . It is also related to or classified as dialkyl phosphate , monocarboxylic acid , ribitol phosphate , pyrimidoquinolines .


The molecule <smiles>CCCCCC(=O)O[C@H]1CC(C[C@@H]2[C@@]13[C@@H](C[C@@]4([C@@]2(CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)O[C@H]3O)C)O)(C)C</smiles> is a triterpenoid saponin that consists of anagalligenin A substituted by a caproyl group at position 22 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranosyl moiety at position 3 via a glycosidic linkage. It is isolated from the whole plants of Lysimachia capillipes and has been shown to exhibit potent cytotoxicity against human A-2780 cells. It has a role as an antineoplastic agent and a plant metabolite. It is a tetrasaccharide derivative, a hexacyclic triterpenoid, a bridged compound, a lactol, an alpha-L-arabinopyranoside, a cyclic ether, a diol, a secondary alcohol, a triterpenoid saponin and a hexanoate ester. It derives from an anagalligenin A. It derives from a hydride of an oleanane.


The molecule <smiles>CC(C)(c1ccc(O)cc1)c1ccc(O)c(O)c1</smiles> <smiles>CC(C)(c1ccc(O)cc1)c1ccc(O)c(O)c1</smiles> is A bisphenol (methylenediphenol) having hydroxy functions at C-3, C-4 and C-4', and gem-dimethyl groups on the methylene bridge. Its functional parent is bisphenol A . It is also related to or classified as bisphenol .


The molecule <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C([O-])=O</smiles> <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C([O-])=O</smiles> is the dianion of the fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues. Its functional parent is 2-phospho-L-lactic acid .  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as ribitol phosphate , dialkyl phosphate anion , pyrimidoquinolines .


The molecule <smiles>[O-]C(=O)C(=[NH2+])Cc1c[nH]c2ccccc12</smiles> <smiles>[O-]C(=O)C(=[NH2+])Cc1c[nH]c2ccccc12</smiles> is zwitterionic imine tautomer of alpha,beta-didehydrotryptophan. It is a conjugate acid of 2-imino-3-(indol-3-yl)propanoate . It is also related to or classified as zwitterion  .


The molecule <smiles>C([C@@H](C(=O)O)N)O</smiles> is the L-enantiomer of serine. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a serine family amino acid, a proteinogenic amino acid, a L-alpha-amino acid and a serine. It is a conjugate base of a L-serinium. It is a conjugate acid of a L-serinate. It is an enantiomer of a D-serine. It is a tautomer of a L-serine zwitterion.


The molecule <smiles>C/C(=C/C=O)/CO</smiles> is an enal that is 3-methylbut-2-enal carrying a hydroxy substituent at position 4 (the Z-geoisomer. It is an enal and a primary allylic alcohol.


The molecule <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)O)OS(=O)(=O)O)O)NC(=O)C)(=O)O)(=O)O</smiles> <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)O)OS(=O)(=O)O)O)NC(=O)C)(=O)O)(=O)O</smiles> is A UDP-N-acetyl-D-galactosamine 4,6-bissulfate in which the anomeric centre of the galactosamine fragment has alpha-configuration. It is a conjugate acid of UDP-N-acetyl-alpha-D-galactosamine 4,6-bissulfate(4-) . It is also related to or classified as UDP-N-acetyl-D-galactosamine 4,6-bissulfate  .


The molecule <smiles>C1CC(=O)CC1C(=O)[O-]</smiles> is a 4-oxo monocarboxylic acid anion that is the conjugate base of 3-oxocyclopentanecarboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-oxocyclopentanecarboxylic acid.


The molecule <smiles>CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC=C(C=C3)OC)C)O</smiles> is a homoisoflavonoid that is 4H-1-benzopyran-4-one substituted by hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a (4-methoxyphenyl)methyl group at position 3 respectively. It has a role as a plant metabolite. It is a homoisoflavonoid, a member of resorcinols and a monomethoxybenzene.


The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC=CC6C5C[C@@H]4CC3)C)(CC[C@@H]2OC1)C</smiles> <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC=CC6C5C[C@@H]4CC3)C)(CC[C@@H]2OC1)C</smiles> is Penerpene F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A phosphatidylinositol mannoside having two alpha-D-mannosyl residues attached at the 2- and 6-positions of the inositol and a 1,2-di-O-hexadecanoyl-sn-glycero-3-phosphono group at the 1-position. It has the role of epitope . It is also related to or classified as 2,6-O-bis(alpha-D-mannopyranosyl)-1-phosphatidyl-1D-myo-inositol  .


The molecule <smiles>NCCCCNCCCNCCCN</smiles> <smiles>NCCCCNCCCNCCCN</smiles> is propane-1,3-diamine in which a hydrogen attached to one nitrogen is substituted by a 3-aminoprop-1-yl group, and a hydrogen attached to the other nitrogen is substituted by a 4-aminobut-1-yl group. A polyamine natural product, its name arises from its similarity to spermine and the fact that it was first isolated from the extreme thermophile, Thermus thermophilus. It is also related to or classified as tetramine , polyazaalkane .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC[C@@H]2[C@H]([C@@H](C(O2)O)O)O)O)O)O)O</smiles> is a glycosylarabinose consisting of D-mannopyranose and D-arabinofuranose joined in sequence by a (1->5) glycosidic bond. It is a glycosylarabinose and a partially-defined glycan. It derives from a D-mannopyranose and a D-arabinofuranose.


The molecule <smiles>[H][C@@]1(OC(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](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(OC(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](O)[C@@H]1O)[C@@H](O)CO</smiles> is dianion of ADP-L-glycero-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> is aldehydo-D-glucuronic acid. Its functional parent is aldehydo-D-glucose . It is a conjugate acid of aldehydo-D-glucuronate . It is also related to or classified as D-glucuronic acid .


The molecule <smiles>Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1</smiles> <smiles>Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1</smiles> is 4-aminofolic acid. It has the role of mutagen . It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor . Its functional parent is folic acid . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[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)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylmannose comprising a beta-D-galactopyranose residue in (1->4) linkage with D-mannopyranose; which can inhibit Leishmania major glycoinositol phospholipid binding by sera from patients with acute cutaneous leishmaniasis. It is also related to or classified as glycosylmannose .


The molecule <smiles>COC1=C(C2=C(C=C1O)OC=CC2=O)O</smiles> is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and a methoxy groups at position 6. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is an aromatic ether, a member of chromones and a member of resorcinols. It derives from a chromone.


The molecule <smiles>C=1N=C(N=CC1)N2CCN(CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O</smiles> <smiles>C=1N=C(N=CC1)N2CCN(CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O</smiles> is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(piperazin-1-yl)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N(4) position. It has the role of anxiolytic drug . It has the role of sedative . It has the role of serotonergic agonist . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It is also related to or classified as azaspiro compound , organic heteropolycyclic compound , pyrimidines , N-alkylpiperazine , N-arylpiperazine , piperidones .


The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1C[C@]3(C(=O)NC4=C3C=CC(=C4)O)C(C=C)(C)C)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N[C@H]1C[C@]3(C(=O)NC4=C3C=CC(=C4)O)C(C=C)(C)C)CCC2</smiles> is Notoamide J. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@H]([C@H]([C@@H]([C@H](C([H])=O)O)O)O)(C([O-])=O)O</smiles> <smiles>[C@H]([C@H]([C@@H]([C@H](C([H])=O)O)O)O)(C([O-])=O)O</smiles> is A D-glucuronate resulting from the deprotonation of the carboxy group of aldehydo-D-glucuronic acid; the major species at pH 7.3. It is also related to or classified as D-glucuronate  .


The molecule <smiles>CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(O)=O</smiles> is an EET obtained by formal epoxidation of the 11,12-double bond of arachidonic acid. It has the role of mouse metabolite . It has the role of xenobiotic metabolite . It is a conjugate acid of 11,12-EET(1-) . It is also related to or classified as EET .


The molecule <smiles>C[C@@H]1CCC=C([C@]12CC[C@H](C2)C(=C)C)C</smiles> is a spiro compound that is vetispirane that has been dehydrogenated to introduce a double bond position 6-7 and in which the isopropyl subsbstituent has been replaced by a prop-1-en-2-yl group (the 2R,5S,10R isomer). It has a role as a plant metabolite. It is a spiro compound and a sesquiterpene. It derives from a hydride of a vetispirane.


The molecule <smiles>OC[C@H]([C@H](CC(CO)=O)O)O</smiles> <smiles>OC[C@H]([C@H](CC(CO)=O)O)O</smiles> is A deoxyketohexose that is keto-D-fructose that is lacking the hydroxy group at position 3. A metabolite of 3-deoxyglucosone, a dicarbonyl sugar synthesised through the Maillard reaction.   It is also related to or classified as deoxyketohexose  . It is also related to or classified as alpha-hydroxy ketone , hexanone , beta-hydroxy ketone .


The molecule <smiles>COc1cc(CC=C)c(OC)c2OCOc12</smiles> <smiles>COc1cc(CC=C)c(OC)c2OCOc12</smiles> is Apiole. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>Cl.CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1</smiles> <smiles>Cl.CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1</smiles> is the monohydrochoride salt of (R)-clenbuterol. It is also related to or classified as clenbuterol hydrochloride  .


The molecule <smiles>COC1=NC(=NC2=C1NC=N2)N</smiles> is a methylguanine in which the methyl group is positioned on the oxygen at position 6. Formed in DNA by alkylation of the oxygen atom of guanine, most often by N-nitroso compounds and sometimes due to methylation by other compounds such as endogenous S-adenosylmethionine, it base-pairs to thymine rather than cytidine, causing a G:C to A:T transition in DNA. It has a role as a mutagen.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](COS([O-])(=O)=O)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](COS([O-])(=O)=O)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is tetraanion of UDP-N-acetyl-D-galactosamine 4,6-bissulfate arising from deprotonation of diphosphate and sulfate groups; major species at pH 7.3. It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C(N)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> <smiles>C(N)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is A fatty amide resulting from the formal condensation of the carboxy group of alpha-linolenic acid with ammonia. Its functional parent is alpha-linolenic acid . It is also related to or classified as primary fatty amide  . It is also related to or classified as primary carboxamide  .


The molecule <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)O)O)NC(=O)C)(=O)O)(=O)O</smiles> <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)O)O)NC(=O)C)(=O)O)(=O)O</smiles> is A UDP-N-acetyl-D-galactosamine 4-sulfate in which the anomeric centre of the galactosamine fragment has alpha-configuration. It is a conjugate acid of UDP-N-acetyl-alpha-D-galactosamine 4-sulfate(3-) . It is also related to or classified as UDP-N-acetyl-D-galactosamine 4-sulfate  .


The molecule <smiles>CC\\1=C(/C/2=C/C3=[NH+]/C(=C\\C4=C(C(=C([N-]4)/C=C\\5/C(=C(C(=[NH+]5)/C=C1\\[N-]2)C)CCC(=O)O)C(=O)CC(=O)OC)C)/C(=C3C)C=C)C=C.[Mg+2]</smiles> is a magnesium porphyrin, a methyl ester and a dicarboxylic acid monoester. It derives from a magnesium protoporphyrin 13-monomethyl ester. It is a conjugate acid of a magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester(1-).


The molecule <smiles>[Na+].[Na+].[O-][Si]([O-])=O</smiles> <smiles>[Na+].[Na+].[O-][Si]([O-])=O</smiles> is an inorganic sodium salt having silicate as the counterion. It is also related to or classified as inorganic sodium salt .


The molecule <smiles>C(CCCCCCCC)CCCCCCC[C@H](C([O-])=O)O</smiles> <smiles>C(CCCCCCCC)CCCCCCC[C@H](C([O-])=O)O</smiles> is A 2-hydroxyoctadecanoate that has R configuration. The conjugate base of (R)-2-hydroxyoctadecanoic acid. It is also related to or classified as 2-hydroxyoctadecanoate  .


The molecule <smiles>NC(=O)CCCCC</smiles> <smiles>NC(=O)CCCCC</smiles> is A fatty amide of hexanoic acid. Its functional parent is hexanoic acid . It is also related to or classified as primary fatty amide  . It is also related to or classified as primary carboxamide  .


The molecule <smiles>CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is an EET obtained by formal epoxidation of the 14,15-double bond of arachidonic acid. It has the role of mouse metabolite . It is a conjugate acid of 14,15-EET(1-) . It is also related to or classified as EET .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C2=CC=CC=C2</smiles> is an N-acyl-L-phenylalanine that is L-phenylalanine in which one of the hydrogens of the amino group has been replaced by a benzoyl group. It is a N-acyl-L-phenylalanine and a 2-(benzoylamino)-3-phenylpropanoic acid. It is a conjugate acid of a N-benzoyl-L-phenylalaninate. It is an enantiomer of a N-benzoyl-D-phenylalanine.


The molecule <smiles>NC(=O)CCCCCCC</smiles> <smiles>NC(=O)CCCCCCC</smiles> is A fatty amide resulting from the formal condensation of octanoic acid with ammonia. Its functional parent is octanoic acid . It is also related to or classified as primary fatty amide  . It is also related to or classified as primary carboxamide  .


The molecule <smiles>[Br-].[H]O[H].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C</smiles> <smiles>[Br-].[H]O[H].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C</smiles> is the monohydrate form of ipratropium bromide. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma. It has the role of bronchodilator agent . It has the role of muscarinic antagonist . It is also related to or classified as hydrate .


The molecule <smiles>C[C@H](C1=CC=C(C=C1)CC(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2R)-ibuprofenoyl-CoA; major species at pH 7.3.


The molecule <smiles>O[C@H](CCC(O)=O)C(O)=O</smiles> <smiles>O[C@H](CCC(O)=O)C(O)=O</smiles> is the (R)-enantiomer of 2-hydroxyglutaric acid. It has the role of biomarker . It has the role of human metabolite . It has the role of algal metabolite . It is a conjugate acid of (R)-2-hydroxyglutarate(2-) . It is also related to or classified as 2-hydroxyglutaric acid  .


The molecule <smiles>CCCCCCCC(=O)NCC(O)=O</smiles> <smiles>CCCCCCCC(=O)NCC(O)=O</smiles> is an N-acylglycine that has octanoyl as the acyl group. It has the role of metabolite . Its functional parent is glycine . Its functional parent is octanoic acid . It is a conjugate acid of N-octanoylglycinate . It is also related to or classified as N-acylglycine  . It is also related to or classified as fatty amide .


The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3[C@H](O)[C@@H](OC)[C@H](O)CC3)C)CC[C@@H](C=CCCC=CC([C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)C)=O)C)CCCC2</smiles> <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3[C@H](O)[C@@H](OC)[C@H](O)CC3)C)CC[C@@H](C=CCCC=CC([C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)C)=O)C)CCCC2</smiles> is Antascomicin C. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([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)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexadecanoyl. It has a role as a mouse metabolite. It is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine and a glycosyl-N-hexadecanoylsphinganine.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CC[C@@H](CC)C(C)C)C)C)O)O)O</smiles> is a steroid saponin that is sitosterol attached to a 6-O-hexadecanoyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a fatty acid ester, a steroid saponin, a beta-D-glucoside and a monosaccharide derivative. It derives from a hexadecanoic acid and a sitosterol. It derives from a hydride of a stigmastane.


The molecule <smiles>C(CCCCCC(NCC(=O)[O-])=O)C</smiles> <smiles>C(CCCCCC(NCC(=O)[O-])=O)C</smiles> is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-octanoylglycine. The conjugate base of N-octanoylglycine; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-glycine(1-)  . It is also related to or classified as N-acylglycinate  .


The molecule <smiles>C(=C/[C@]1([C@](C/C=C\CCCCC)(O1)[H])[H])\[C@H](C/C=C\CCCC(=O)O)O</smiles> <smiles>C(=C/[C@]1([C@](C/C=C\CCCCC)(O1)[H])[H])\[C@H](C/C=C\CCCC(=O)O)O</smiles> is A hepoxilin A3 in which the stereocentre at position 8 has S-configuration. It is a conjugate acid of (8S)-hepoxilin A3(1-) . It is also related to or classified as hepoxilin A3  .


The molecule <smiles>CC[C@@H](C)[C@@H]([NH3+])C(O)=O</smiles> <smiles>CC[C@@H](C)[C@@H]([NH3+])C(O)=O</smiles> is the D-enantiomer of isoleucinium. It has the role of Saccharomyces cerevisiae metabolite . It has the role of bacterial metabolite . It is a conjugate acid of D-isoleucine . It is also related to or classified as isoleucinium  .


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N1)CCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSC(=N2)[C@H]([C@@H](C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4</smiles> is a homodetic cyclic peptide consisting of (4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid attached head-to-tail to L-leucyl,D-glutamyl, L-lysyl, D-ornityl, L-isoleucyl, D-phenylalanyl, L-histidyl. D-aspartyl and L-asparaginyl residues coupled in sequence and cyclised by condensation of the side-chain amino group of the L-lysyl residue with the C-terminal carboxylic acid group. It is the major component of bacitracin. It has a role as an antibacterial agent and an antimicrobial agent. It is a homodetic cyclic peptide and a polypeptide.


The molecule <smiles>CCCCCCCCCC(=O)NCC(O)=O</smiles> <smiles>CCCCCCCCCC(=O)NCC(O)=O</smiles> is an N-acylglycine with an acyl group that is decanoyl. It has the role of metabolite . Its functional parent is decanoic acid . It is a conjugate acid of N-decanoylglycinate . It is also related to or classified as N-acylglycine  .  It is also related to or classified as secondary carboxamide  . It is also related to or classified as fatty amide .


The molecule <smiles>[H]C(=CC([H])=C1Cc2cc(ccc2N1CCS(O)(=O)=O)S(O)(=O)=O)C(C)=C([H])C=C([H])C1=[N+](CCS(O)(=O)=O)c2ccc(cc2C1)S([O-])(=O)=O</smiles> <smiles>[H]C(=CC([H])=C1Cc2cc(ccc2N1CCS(O)(=O)=O)S(O)(=O)=O)C(C)=C([H])C=C([H])C1=[N+](CCS(O)(=O)=O)c2ccc(cc2C1)S([O-])(=O)=O</smiles> is A C7-cyanine dye having symmetrically-substituted 2-indolyl units at each end. It has the role of fluorochrome . Its functional parent is C7-indocyanine . It is also related to or classified as cyanine dye .


The molecule <smiles>[H][C@@]1(C\C=C/CCCCC)O[C@@]1([H])\C=C\C(O)C\C=C/CCCC(O)=O</smiles> <smiles>[H][C@@]1(C\C=C/CCCCC)O[C@@]1([H])\C=C\C(O)C\C=C/CCCC(O)=O</smiles> is A hepoxilin having (5Z,9E,14Z) double bond stereochemistry, an 8-hydroxy substituent and an 11S,12S-epoxy group. It has the role of human xenobiotic metabolite . It has the role of rat metabolite . Its functional parent is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid . It is a conjugate acid of hepoxilin A3(1-) .    It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , hepoxilin , epoxy fatty acid .


The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N</smiles> is an anionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two OH groups of the diphosphate moiety. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen acceptor and a cofactor. It is a conjugate base of a NAD(+).


The molecule <smiles>C(CCCCCC(NCC(=O)[O-])=O)CCC</smiles> <smiles>C(CCCCCC(NCC(=O)[O-])=O)CCC</smiles> is an N-acylglycinate that is the conjugate base of N-decanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-glycine(1-)  . It is also related to or classified as N-acylglycinate  .


The molecule <smiles>O=C1C(=COCC1)CC(=O)OCC2=CC(O)=CC=C2</smiles> <smiles>O=C1C(=COCC1)CC(=O)OCC2=CC(O)=CC=C2</smiles> is 3-hydroxybenzyl 2-(4-oxo-5,6-dihydro-2H-pyran-3-yl) acetate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C/C/1=C\\CC/C(=C/CC([C@H](CC/C(=C/CC1)/C)O)(C)C)/C</smiles> is a fifteen-membered macrocyclic diterpenoid consisting of (1S,4E,8E,12E)-cyclopentadeca-4,8,12-trien-1-ol carrying five additional methyl substituents at positions 2, 2, 5, 9 and 13. It is a cycloalkatriene, a macrocycle, a diterpenoid, an olefinic compound and a secondary alcohol.


The molecule <smiles>C(C(=O)O)P(=O)(O)O</smiles> is a member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorous is replaced by a carboxymethyl group. It has a role as an antiviral agent and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is a monocarboxylic acid and a member of phosphonic acids. It derives from a phosphonic acid and an acetic acid. It is a conjugate acid of a hydrogen phosphonatoacetate(2-).


The molecule <smiles>CC1=CN=C2C(=O)NC(=O)N=C2N1CCCCO</smiles> is a pteridine that is lumazine substituted with a 4-hydroxybutyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O</smiles> is dianion of 1-palmitoyl-sn-glycerol 3-phosphate arising from deprotonation of both OH groups of the phosphate. It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate(2-)  . It is also related to or classified as 1-palmitoylglycerol 3-phosphate(2-)  .


The molecule <smiles>C(NCC(O)=O)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> <smiles>C(NCC(O)=O)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is an N-acylglycine in which the acyl group is specified as (9Z,12Z,15Z)-octadecatrienoyl (linolenoyl). Its functional parent is alpha-linolenic acid . It is a conjugate acid of N-(9Z,12Z,15Z)-octadecatrienoylglycinate . It is also related to or classified as N-acylglycine  . It is also related to or classified as fatty amide .


The molecule <smiles>OC[C@@H](O)[C@H](O)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@H](O)C(O)=O</smiles> is D-threonic acid. It is a conjugate acid of D-threonate . It is also related to or classified as threonic acid .


The molecule <smiles>Cl.CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1</smiles> <smiles>Cl.CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1</smiles> is the monohydrochloride salt of (S)-clenbuterol. It is also related to or classified as clenbuterol hydrochloride  .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O</smiles> is a trimethoxyflavone that is the 3',4',5'-tri-O-methyl ether of tricetin. It is a trimethoxyflavone, a dihydroxyflavone and a 3',5'-dimethoxyflavone. It derives from a tricetin. It is a conjugate acid of a 3',4',5'-O-trimethyltricetin(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCC(O)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCC(O)C(O)=O</smiles> is A long-chain fatty acid that is stearic (octadecanoic) acid substituted at position 2 by a hydroxy group. It has the role of human metabolite . It is a conjugate acid of 2-hydroxyoctadecanoate . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as hydroxyoctadecanoic acid .


The molecule <smiles>C[C@H]1O[C@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2</smiles> <smiles>C[C@H]1O[C@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2</smiles> is 5-Deoxodihydrokalafungin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(NCC([O-])=O)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> <smiles>C(NCC([O-])=O)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is an N-acylglycinate that is the conjugate base of N-(9Z,12Z,15Z)-octadecatrienoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acylglycinate  .


The molecule <smiles>OC[C@H](O)[C@@H](O)C([O-])=O</smiles> <smiles>OC[C@H](O)[C@@H](O)C([O-])=O</smiles> is conjugate base of L-threonic acid. It has the role of human metabolite . It is also related to or classified as threonate , hydroxy monocarboxylic acid anion .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O</smiles> is an amino disaccharide consisting of an N-acetylglucosamine having an N-acetyl-9-O-acetylneuraminic acid attached via an alpha-(2->6)-linkage. It has the role of epitope . It is also related to or classified as amino disaccharide .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C=C/C(C/C=C\\C/C=C\\CCC(=O)O)OO)OO</smiles> is a docosanoid that is (4Z,7Z,11Z,13Z,15E)-docosapentaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoate.


The molecule <smiles>CCCCCCCCCCCC(=O)NCC(O)=O</smiles> <smiles>CCCCCCCCCCCC(=O)NCC(O)=O</smiles> is an N-acylglycine with an acyl group that is lauroyl. It has the role of metabolite . Its functional parent is dodecanoic acid . It is a conjugate acid of N-dodecanoylglycinate . It is also related to or classified as N-acylglycine  . It is also related to or classified as fatty amide .


The molecule <smiles>Nc1cc[nH]c(=O)n1</smiles> <smiles>Nc1cc[nH]c(=O)n1</smiles> is an aminopyrimidine that is pyrimidin-2-one having the amino group located at position 4. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as pyrimidine nucleobase  . It is also related to or classified as pyrimidone , aminopyrimidine .


The molecule <smiles>CC1(C(NC(=O)C1N)CC2=CC=C(C=C2)O)C</smiles> is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one which is substituted by an amino group at position 3, by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a biosynthetic precursor in the synthesis of mycofactocin. It is a member of phenols, a member of pyrrolidin-2-ones, an aminopyrrolidine and a primary amino compound. It is a conjugate base of a 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one(1+).


The molecule <smiles>O=C1OC2=C3C(=C(O)C(=C2)O)[C@H]4[C@]5(OC(=O)C=6C(O)=CC(=CC6C5=CC([C@]4(C=7C3=C1C(O)=CC7OC)O)=O)OC)C</smiles> <smiles>O=C1OC2=C3C(=C(O)C(=C2)O)[C@H]4[C@]5(OC(=O)C=6C(O)=CC(=CC6C5=CC([C@]4(C=7C3=C1C(O)=CC7OC)O)=O)OC)C</smiles> is Verrulactone E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(CCCCCC(NCC(=O)[O-])=O)CCCCC</smiles> <smiles>C(CCCCCC(NCC(=O)[O-])=O)CCCCC</smiles> is an N-acylglycinate that is the conjugate base of N-dodecanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-glycine(1-)  . It is also related to or classified as N-acylglycinate  .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC</smiles> is the N-octanoyl derivative of isoglobotriaosyl ceramide. It has the role of epitope . It is also related to or classified as alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer  .


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


The molecule <smiles>C1=CC=C(C(=C1)C=O)O</smiles> is a hydroxybenzaldehyde carrying a hydroxy substituent at position 2. It has a role as a nematicide and a plant metabolite.


The molecule <smiles>C12=CC=CC=C1NC3=C2N=NC(=N3)SCC(C)=C</smiles> <smiles>C12=CC=CC=C1NC3=C2N=NC(=N3)SCC(C)=C</smiles> is A triazinoindole that is 5H-[1,2,4]triazino[5,6-b]indole which is substituted at position 3 by a (2-methylprop-2-en-1-yl)thio group. A potent inhibitor of midasin which is an essential protein for eukaryotic ribosome biogenesis. It is also related to or classified as triazinoindole  . It is also related to or classified as organic sulfide  .


The molecule <smiles>C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O)C(=O)O</smiles> is a C20-gibberellin that is gibberellin A12 in which the 4a-methyl group is oxidised to the corresponding carboxylic acid. It is a C20-gibberellin and a tricarboxylic acid. It derives from a gibberellin A12. It is a conjugate acid of a gibberellin A25(2-).


The molecule <smiles>C1=CC=C(C=C1)OC2=CC=CC=C2NC(=O)NC3=CC=CC(=C3)C4=CNC5=C4C=C(C=N5)C6=CC=C(C=C6)CN</smiles> is a member of the class of phenylureas obtained by formal condensation of the carboxy group of (3-{5-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl}phenyl)carbamic acid with the amino group of 2-phenoxyaniline. An inhibitor of tyrosine kinase. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pyrrolopyridine, an aromatic ether, a primary amino compound and a member of phenylureas.


The molecule <smiles>C1[C@@]2(C=C([C@@]3([C@@]1(C(OC)=O)C4=C(C5=C(C=CC=C5)N4)CCN3C2)[H])CC)[H]</smiles> <smiles>C1[C@@]2(C=C([C@@]3([C@@]1(C(OC)=O)C4=C(C5=C(C=CC=C5)N4)CCN3C2)[H])CC)[H]</smiles> is an organic heteropentacyclic compound and monoterpenoid indole alkaloid produced by the medicinal plant Catharanthus roseus via strictosidine. It is also related to or classified as methyl ester  . It is also related to or classified as bridged compound , organic heteropentacyclic compound , alkaloid ester , tertiary amino compound , monoterpenoid indole alkaloid .


The molecule <smiles>CC(C)CCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is undecanoic acid substituted by a methyl group at position 10. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a medium-chain fatty acid. It derives from an undecanoic acid.


The molecule <smiles>CC1=C(C(O)=O)C(O)=CC(O)=C1</smiles> <smiles>CC1=C(C(O)=O)C(O)=CC(O)=C1</smiles> is A dihydroxybenzoic acid that is 2,4-dihydroxybenzoic acid in which the hydrogen at position 6 is replaced by a methyl group. It has the role of metabolite . It has the role of marine metabolite . It has the role of fungal metabolite . It is a conjugate acid of o-orsellinate . It is also related to or classified as dihydroxybenzoic acid , resorcinols .


The molecule <smiles>OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O</smiles> <smiles>OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O</smiles> is N-(D-glucopyranosyl)nicotinic acid. It is a conjugate acid of N-(D-glucopyranosyl)nicotinate . It is also related to or classified as N-glycosylnicotinate .


The molecule <smiles>C1[C@@]2(C=C([C@@]3([C@@]1(C(OC)=O)C4=C(C5=C(C=CC=C5)N4)CC[NH+]3C2)[H])CC)[H]</smiles> <smiles>C1[C@@]2(C=C([C@@]3([C@@]1(C(OC)=O)C4=C(C5=C(C=CC=C5)N4)CC[NH+]3C2)[H])CC)[H]</smiles> is an ammonium ion resulting from thr protonation of the tertiary amino group of catharanthine. It is a conjugate acid of catharanthine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@H](C1=CC=C(C2=CC=CC=C21)C3CCCCC3)C(=O)O</smiles> is the R-enantiomer of the racemic drug vedaprofen. The racemate is used for control of pain and inflammation particularly associated with chronic musculoskeletal disorders and soft tissue trauma in dogs and horses and for treatment of pain due to horse colic. It is an enantiomer of a (S)-vedaprofen.


The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3C1C(O)=C4C(C(=O)C[C@@](C4)(O)C)=C3</smiles> <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3C1C(O)=C4C(C(=O)C[C@@](C4)(O)C)=C3</smiles> is Arabomycin. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C1=CC(=C(C=C1C(F)(F)F)C(=O)O)C(F)(F)F</smiles> is a benzoic acid carrying trifluoromethyl substituents at the 2- and 5-positions. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.


The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])(C(=O)OC)CO</smiles> <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])(C(=O)OC)CO</smiles> is A monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several plant species including Rhazya stricta, Tabernaemontana dichotoma and Aspidosperma pyricollum. It has the role of plant metabolite .  It is also related to or classified as primary alcohol  . It is also related to or classified as methyl ester  . It is also related to or classified as Aspidosperma alkaloid , organic heterotetracyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>CN1[C@@H](CC2=CC=C(C=C2)OC3=CC4=CC(=C3O)C5=CC6=C(C=C5)C(=CN6)C[C@H](C(=O)N[C@@H](C(=O)N[C@H]4C(=O)N[C@@H](C1=O)C7=CC(=C(C(=C7)Cl)O)Cl)C8=CC(=C(C(=C8)Cl)O)Cl)NC(=O)C(=O)C9=CC(=C(C(=C9)Cl)O)Cl)C(=O)N[C@H](C1=CC=C(C=C1)O)C(=O)O</smiles> is a heterodetic cyclic peptide consisting of N-acylated trytophan, 3,5-dichloro-4-hydroxyphenylglycine, 4-hydroxyphenylglycine, 3,5-dichloro-4-hydroxyphenylglycyl, tyrosine and 4-hydroxyphenylglycine residues joined in sequence and in which the side-chain of the central 4-hydroxyphenylglycine residue is attached to the side-chain of the tryptophan via a C3-C6 bond and to the side-chain of the tyrosine via an ether bond from C5. It is isolated from the culture broth of Streptomyces and has anti-HIV-1 activity. It has a role as a metabolite, an antimicrobial agent and an anti-HIV-1 agent. It is a member of indoles, a cyclic ether, a heterodetic cyclic peptide, an organochlorine compound, a peptide antibiotic and a polyphenol.


The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/C[NH+](CC4)CCC32)=C\C)[H])(C(=O)OC)CO</smiles> <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/C[NH+](CC4)CCC32)=C\C)[H])(C(=O)OC)CO</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of 15alpha-stemmadenine. The major species at pH 7.3. It is a conjugate acid of 15alpha-stemmadenine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C(CCCCCCCCCC)CCCCCCC(=O)[O-]</smiles> <smiles>C(CCCCCCCCCC)CCCCCCC(=O)[O-]</smiles> is A fatty acid anion 18:0 that is the conjugate base of octadecanoic acid (stearic acid). Stearates have a variety of uses in the pharmaceutical industry. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as long-chain fatty acid anion  .  It is also related to or classified as fatty acid anion 18:0  . It is also related to or classified as 2-saturated fatty acid anion  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](OC)[C@@H]1O</smiles> <smiles>COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](OC)[C@@H]1O</smiles> is A disaccharide derivative consisting of alpha-L-rhamnose having a 3,6-di-O-methyl-beta-D-glucosyl residue attached at the 4-position; corresponds to the carbohydrate portion of synthetic antigens containing the Mycobacterium leprae-specific epitope. It is also related to or classified as disaccharide derivative .


The molecule <smiles>CCOC(=O)C1=C(C(=C(S1)NC(=O)/C=C/C2=C(N(N=C2)C)C)C(=O)OC(C)C)C</smiles> is a secondary carboxamide, an ethyl ester, an isopropyl ester, a member of thiophenes and a member of pyrazoles.


The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)C[C@H]5[C@H](N4C2=O)[C@@H](O)CC[C@@H]5O)[C@H]6[C@@H](C3)C([C@@H]1C[C@@H]6O)=O</smiles> <smiles>S1[C@@]23N(C(=O)[C@]4(SC)C[C@H]5[C@H](N4C2=O)[C@@H](O)CC[C@@H]5O)[C@H]6[C@@H](C3)C([C@@H]1C[C@@H]6O)=O</smiles> is Epicoccin P. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])(C(=O)OC)COC(C)=O</smiles> <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])(C(=O)OC)COC(C)=O</smiles> is an acetate ester resulting from the formal condensation of the hydroxy group of 15alpha-stemmadenine with the carboxy group of acetic acid. It is also related to or classified as methyl ester  .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotetracyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C</smiles> is a 11beta-hydroxy steroid that is progesterone substituted by a beta-hydroxy group at position 11. It has a role as a human metabolite and a mouse metabolite. It derives from a progesterone.


The molecule <smiles>O=C1[C@@H]([C@@H](CC(=O)O)CC1)C(O)/C=C\CC</smiles> <smiles>O=C1[C@@H]([C@@H](CC(=O)O)CC1)C(O)/C=C\CC</smiles> is (-)-8-hydroxyjasmonic acid. Its functional parent is jasmonic acid . It is also related to or classified as lipid  .


The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)/C=C/C3=C(C=[N+](C=C3)CCCCCC(=O)O)S(=O)(=O)[O-]</smiles> is an iminium betaine that consists of 4-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}pyridine-3-sulfonate carryiing a 5-carboxypentyl substituent on the pyridine nitrogen. It has a role as a fluorochrome. It is an iminium betaine and an aminochromene.


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O</smiles> is conjugate base of gibberellin A20. It is also related to or classified as gibberellin carboxylic acid anion .


The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/C[NH+](CC4)CCC32)=C\C)[H])(C(=O)OC)COC(C)=O</smiles> <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/C[NH+](CC4)CCC32)=C\C)[H])(C(=O)OC)COC(C)=O</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of O-acetyl-15alpha-stemmadenine. The major species at pH 7.3. It is a conjugate acid of O-acetyl-15alpha-stemmadenine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>O1[C@H](C([O-])=O)[C@H]([C@H](O)[C@H]([C@@H]1N2C=CC(=NC2=O)N)O)O</smiles> <smiles>O1[C@H](C([O-])=O)[C@H]([C@H](O)[C@H]([C@@H]1N2C=CC(=NC2=O)N)O)O</smiles> is A carbohydrate acid derivative anion that is the conjugate base of cytosylglucuronic acid, obtained by deprotonation of the carboxy group. It has the role of bacterial metabolite . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>[H][C@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)N(CCC2=C1C=C(O)C(O)=C2)C(C)=O</smiles> <smiles>[H][C@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)N(CCC2=C1C=C(O)C(O)=C2)C(C)=O</smiles> is ipecoside. It has the role of plant metabolite . Its functional parent is ipecoside aglycone .  It is also related to or classified as beta-D-glucoside  .   It is also related to or classified as methyl ester  . It is also related to or classified as acetamides , isoquinoline alkaloid , isoquinolinol , terpene glycoside , olefinic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCCCC</smiles> is a phosphatidylcholine O-38:1 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (9Z)-eicosenoyl respectively. It is a phosphatidylcholine O-38:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gadoleic acid.


The molecule <smiles>NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the tetraanionic form of 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=C(C=CC(=C1)S([N-]C(OC)=O)(=O)=O)N.[Na+]</smiles> <smiles>C1=C(C=CC(=C1)S([N-]C(OC)=O)(=O)=O)N.[Na+]</smiles> is an organic sodium salt obtained by formal reaction of equimolar amounts of azulam and sodium. A dihydropteroate synthase inhibitor, it is used as a herbicide (mainly for killing bracken). It has the role of herbicide . It has the role of agrochemical . It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor . It is also related to or classified as organic sodium salt .


The molecule <smiles>[H]C([H])([H])[H]</smiles> <smiles>[H]C([H])([H])[H]</smiles> is A one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161degreeC). It has the role of fossil fuel . It has the role of greenhouse gas . It has the role of bacterial metabolite . It is a conjugate acid of methanide .  It is also related to or classified as alkane  . It is also related to or classified as gas molecular entity , mononuclear parent hydride , one-carbon compound .


The molecule <smiles>C[C@]12C[C@H]([C@@H](C=C1CC[C@@H]3[C@@H]2CC(=O)[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O[C@H]6[C@H]([C@H](CCO6)OC)O)O</smiles> is a cardenolide glycoside that is carda-4,20(22)-dienolide substituted by hydroxy groups at positions 2 and 14, an oxo group at position 12 and a (4-deoxy-3-O-methyl-alpha-L-erythro-pentopyranosyl)oxy moiety at position 3 (the 2alpha,3beta stereoisomer). Isolated from from wood of Elaeodendron tangenala, it exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside and a monosaccharide derivative.


The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is an organic cation that is the conjugate acid of demethylmacrocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of demethylmacrocin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C12=C(C=CC=C1)NC=3[C@H]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])C(=O)OC</smiles> <smiles>C12=C(C=CC=C1)NC=3[C@H]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])C(=O)OC</smiles> is an organic heterotetracyclic compound that is 1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole in which position 5 is substituted by an ethylidene group and position 7S is substituted by a methoxycarbonyl group. It is also related to or classified as methyl ester  . It is also related to or classified as bridged compound , organic heterotetracyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>[H][C@@]12C\C=C/[C@H](O)[C@@H](CO)O[C@@]1([H])C=C[C@@]1([H])O[C@@]3([H])[C@H](O)[C@@]4([H])OCC=CC[C@]4([H])O[C@]3([H])C[C@]1([H])O2</smiles> <smiles>[H][C@@]12C\C=C/[C@H](O)[C@@H](CO)O[C@@]1([H])C=C[C@@]1([H])O[C@@]3([H])[C@H](O)[C@@]4([H])OCC=CC[C@]4([H])O[C@]3([H])C[C@]1([H])O2</smiles> is A trans-fused organic heteropentacyclic compound consisting of an oxacyclooctene, an oxepane, two pyrans and a further oxepane ring fused in a linear sequence. It has the role of epitope . It is also related to or classified as polycyclic ether , organic heteropentacyclic compound .


The molecule <smiles>C([C@H]([C@@H](O)[C@H](CO)O)O)C[C@H]([C@]1(CC[C@@]2([C@]3(CC[C@@]4([C@]5(CCCC([C@@]5(CC[C@]4([C@@]3(CC[C@@]12[H])C)C)[H])(C)C)C)[H])[H])C)[H])C</smiles> <smiles>C([C@H]([C@@H](O)[C@H](CO)O)O)C[C@H]([C@]1(CC[C@@]2([C@]3(CC[C@@]4([C@]5(CCCC([C@@]5(CC[C@]4([C@@]3(CC[C@@]12[H])C)C)[H])(C)C)C)[H])[H])C)[H])C</smiles> is A hopanoid that is bacteriohopane carrying four hydroxy substituents at positions 32, 33, 34 and 35. It has the role of antimicrobial agent . It has the role of lipoxygenase inhibitor . It has the role of bacterial metabolite .  It is also related to or classified as hopanoid  . It is also related to or classified as tetrol .


The molecule <smiles>[H][C@]12C[C@@]3([H])O[C@@]4([H])CC=CCO[C@]4([H])[C@@H](O)[C@]3([H])O[C@]1([H])C=C[C@H](O)[C@@H](CO)O2</smiles> <smiles>[H][C@]12C[C@@]3([H])O[C@@]4([H])CC=CCO[C@]4([H])[C@@H](O)[C@]3([H])O[C@]1([H])C=C[C@H](O)[C@@H](CO)O2</smiles> is A trans-fused organic heterotetracyclic compound consisting of two fused pyran rings flanked by two oxepan rings. It has the role of epitope . It is also related to or classified as polycyclic ether , organic heterotetracyclic compound .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(/C)\\C=C\\C2=C(CCCC2(C)C)C)/C)/C</smiles> is a carotenoid having the structure of beta-carotene but with a cis double bond at the 9,10-position. It has a role as a biological pigment.


The molecule <smiles>O=C1OC=2C=3C(C(O)=C4C2[C@@]5(O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H](C7)O[C@H]8O[C@@H]([C@H](O[C@H]9O[C@H]([C@H](O)[C@H](C9)O[C@H]%10O[C@@H]([C@H](O)CC%10)C)C)CC8)C)C)CC6)C)C(=O)C[C@@](O)(C)C[C@@]5(O)C=C4)=C(O)C=CC3C1=C%11C%12=C(C=CC=C%12)N=C%11</smiles> <smiles>O=C1OC=2C=3C(C(O)=C4C2[C@@]5(O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H](C7)O[C@H]8O[C@@H]([C@H](O[C@H]9O[C@H]([C@H](O)[C@H](C9)O[C@H]%10O[C@@H]([C@H](O)CC%10)C)C)CC8)C)C)CC6)C)C(=O)C[C@@](O)(C)C[C@@]5(O)C=C4)=C(O)C=CC3C1=C%11C%12=C(C=CC=C%12)N=C%11</smiles> is Langkocycline B2. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C12=C(C=CC=C1)NC=3[C@H]([C@@]4(/C(/C[NH+](CC4)CCC32)=C\C)[H])C(=O)OC</smiles> <smiles>C12=C(C=CC=C1)NC=3[C@H]([C@@]4(/C(/C[NH+](CC4)CCC32)=C\C)[H])C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (16S)-deshydroxymethyl-stemmadenine. It is a conjugate acid of (16S)-deshydroxymethyl-stemmadenine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>COc1cc(cc(OC)c1O)C(O)=O</smiles> <smiles>COc1cc(cc(OC)c1O)C(O)=O</smiles> is A dimethoxybenzene that is 3,5-dimethyl ether derivative of gallic acid. It has the role of plant metabolite . Its functional parent is gallic acid . It is a conjugate acid of syringate .  It is also related to or classified as phenols  . It is also related to or classified as benzoic acids , dimethoxybenzene .


The molecule <smiles>CC1=CC[C@@H]2[C@H](C1)C2(C)C</smiles> is a car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has S configuration at position 1 and R configuration at position 6. It is an enantiomer of a (-)-car-3-ene.


The molecule <smiles>NP(O)(O)=O</smiles> <smiles>NP(O)(O)=O</smiles> is phosphoramidic acid. It is a conjugate acid of phosphoramidate . It is also related to or classified as phosphoric acid derivative .


The molecule <smiles>C12=C(C=CC=C1)NC=3[C@@H]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])C(=O)OC</smiles> <smiles>C12=C(C=CC=C1)NC=3[C@@H]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])C(=O)OC</smiles> is an organic heterotetracyclic compound that is 1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole in which position 5 is substituted by an ethylidene group and position 7R is substituted by a methoxycarbonyl group. It is also related to or classified as methyl ester  . It is also related to or classified as bridged compound , organic heterotetracyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O</smiles> <smiles>COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O</smiles> is the anion formed from naproxen by loss of a proton from the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC(=CCC[C@@]1(CC[C@@]2([C@H]3CC[C@@H]4[C@@]5([C@@]3(CC[C@]2(C1)C)C)CC[C@@H](C4(C)C)O5)C)C)C</smiles> is a pentacyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 1, 4bbeta, 6aalpha, 8beta and 10abeta positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with a beta-oxygen bridge between the 2 and the 4a positions.


The molecule <smiles>C[C@@H](N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O</smiles> <smiles>C[C@@H](N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O</smiles> is an D-alpha-amino acid anion  arising from deprotonation of the carboxy groups and protonation of the guanidino group of D-octopine. It is also related to or classified as D-alpha-amino acid anion  .


The molecule <smiles>C12=C(C=CC=C1)NC=3[C@@H]([C@@]4(/C(/C[NH+](CC4)CCC32)=C\C)[H])C(=O)OC</smiles> <smiles>C12=C(C=CC=C1)NC=3[C@@H]([C@@]4(/C(/C[NH+](CC4)CCC32)=C\C)[H])C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (16R)-deshydroxymethyl-stemmadenine. It is a conjugate acid of (16R)-deshydroxymethyl-stemmadenine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>O1[C@@H]([C@@H](O)C2=CC3=CC(OC)=CC(=C3C(=C2C1)O)OC)C</smiles> <smiles>O1[C@@H]([C@@H](O)C2=CC3=CC(OC)=CC(=C3C(=C2C1)O)OC)C</smiles> is (3R,4S)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C([C@@H](C(=O)O)N)SC(CC(=O)O)C(=O)O</smiles> is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a 1,2-dicarboxyethyl group. It is a chemical modification which occurs in tissue proteins and formed by a Michael addition of cysteine to fumaric acid. It has a role as a Maillard reaction product and a human metabolite. It is a L-cysteine thioether and a tricarboxylic acid.


The molecule <smiles>CC[C@@H](C)[C@@H](N)C([O-])=O</smiles> <smiles>CC[C@@H](C)[C@@H](N)C([O-])=O</smiles> is the D-enantiomer of isoleucinate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as isoleucinate  .


The molecule <smiles>O=C1N2[C@H](C(=O)NC1=CC=3C4=C(C=CC=C4)NC3C(C=C)(C)C)C[C@H](C2)O</smiles> <smiles>O=C1N2[C@H](C(=O)NC1=CC=3C4=C(C=CC=C4)NC3C(C=C)(C)C)C[C@H](C2)O</smiles> is Aspamide C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]</smiles> is a (1->4)-beta-D-glucan compound formed by nitrating cellulose through exposure to nitric acid or another powerful nitrating agent. It has a role as a tissue adhesive and an explosive. It derives from a (1->4)-beta-D-glucan.


The molecule <smiles>C[C@]12CC[C@H](C([C@@H]1CC=C3C2=CC[C@]4([C@]3(C[C@H]([C@@H]4[C@@H](CCC(=C)C(C)(C)O)C(=O)O)O)C)C)(C)C)O</smiles> is a tetracyclic triterpenoid that is lanosta-7,9(11)-dien-21-oic acid substituted by hydroxy groups at positions 3, 16 and 25 and a methylidene group at position 24. It has been isolated from Poria cocos. It has a role as a fungal metabolite. It is a monocarboxylic acid, a secondary alcohol, a tertiary alcohol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane.


The molecule <smiles>CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I</smiles> is a member of the class of benzoic acids that is benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, mainly as its N-methylglucamine and sodium salts, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound, a member of benzoic acids and a member of acetamides. It is a conjugate acid of an amidotrizoic acid anion.


The molecule <smiles>COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O</smiles> is (-)-(7'S,8'S)-threo-carolignan X. It has the role of metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>C=1C(=CC=C(C1)O)CC(C(=O)NC(C(O)=O)CC=2C=CC(=CC2)O)N</smiles> <smiles>C=1C(=CC=C(C1)O)CC(C(=O)NC(C(O)=O)CC=2C=CC(=CC2)O)N</smiles> is A dipeptide comprising tyrosine with a tyrosyl residue attached to the alpha-nitrogen. Its functional parent is tyrosine . It is also related to or classified as dipeptide  .


The molecule <smiles>[NH3+][C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>[NH3+][C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an organic cation obtained by protonation of the amino group of 3-amino-2,3-dideoxy-scyllo-inosose; major species at pH 7.3. It is a conjugate acid of 3-amino-2,3-dideoxy-scyllo-inosose . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C1=C(NC=N1)C[C@@H](COP(=O)(O)O)N</smiles> is the O-phospho derivative of L-histidinol. It has a role as an Escherichia coli metabolite. It derives from a L-histidinol. It is a conjugate acid of a L-histidinol phosphate(1-).


The molecule <smiles>C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)(C)C(=O)O)O</smiles> is a C20-gibberellin, initially identified in Lupinus luteus, that is gibberellin A12 in which extra hydroxy substituents are present at the 2beta- and 7alpha-positions. It has a role as a plant metabolite. It is a C20-gibberellin and a dicarboxylic acid. It derives from a gibberellin A12.


The molecule <smiles>O(C=1C(OC)=CC(O)=CC1O)C</smiles> <smiles>O(C=1C(OC)=CC(O)=CC1O)C</smiles> is 4,5-dimethoxybenzene-1,3-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


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]([C@@H]([C@H]2O)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[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a hexasaccharide derivative consisting of 1D-myo-inositol carrying at O-2 an alpha-D-mannosyl residue and at O-6 an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl pentasaccharide chain. It derives from a myo-inositol.


The molecule <smiles>COc1cc(\C=C\C(=O)OCCCc2cc(OC)c3O[C@H]([C@H](COC(=O)\C=C\c4ccc(O)cc4)c3c2)c2ccc(O)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)OCCCc2cc(OC)c3O[C@H]([C@H](COC(=O)\C=C\c4ccc(O)cc4)c3c2)c2ccc(O)c(OC)c2)ccc1O</smiles> is (+)-boehmenan X. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>CCCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1</smiles> <smiles>CCCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1</smiles> is A synthetic six-membered oligopeptide composed of the non-natural Ac-Cha, Gpg, Disc, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence. It is also related to or classified as oligopeptide  .


The molecule <smiles>Oc1cc(c(O)nc1O)-c1cc(O)c(O)nc1O</smiles> <smiles>Oc1cc(c(O)nc1O)-c1cc(O)c(O)nc1O</smiles> is A bipyridine that is 3,3'-bipyridine bearing six hydroxy groups at positions 2, 2', 5, 5', 6 and 6'. Its functional parent is 2,3,6-trihydroxypyridine . It is also related to or classified as bipyridines .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside of 4-hydroxybenzoic acid. Its functional parent is benzoic acid . It is a conjugate acid of 4-(beta-D-glucosyloxy)benzoate .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as benzoic acids .


The molecule <smiles>C[Si](C)(C)C1=C(C(=C2C(=C1)C3=C(C(=C4N3C2=NC(=C4C#N)N)C#N)[Si](C)(C)C)N)C#N</smiles> is an organic heterotetracyclic compound consisting of a benzo[a]pyrimido[2,1,6-cd]pyrrolizine ring system having amino substituents at the 2- and 9-positions, trimethylsilyl substituents at the 5- and 7-positions and cyano substituents at the 3-, 4- and 8-postions.


The molecule <smiles>C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F</smiles> is a perfluoroalkanesulfonic acid that is butane-1-sulfonic acid in which all of the hydrogens of the butyl group have been replaced by fluorines. It has a role as a surfactant.


The molecule <smiles>Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1ccccc1</smiles> <smiles>Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1ccccc1</smiles> is A dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It has the role of plant metabolite . Its functional parent is (2S)-flavanone . It is also related to or classified as dihydroxyflavanone .


The molecule <smiles>CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1</smiles> <smiles>CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1</smiles> is A synthetic six-membered oligopeptide composed of the non-natural Ac-Cha, Gpg, Tic, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence. It is also related to or classified as oligopeptide  .


The molecule <smiles>OC1=C\C(C([O-])=NC1=O)=C1\C=C(O)C(=O)N=C1[O-]</smiles> <smiles>OC1=C\C(C([O-])=NC1=O)=C1\C=C(O)C(=O)N=C1[O-]</smiles> is an organic anion obtained by selective deprotonation of the hydroxy groups at positions 2 and 2' of nicotine blue; major species at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .


The molecule <smiles>C[C@H](CCCC(C)C)COS(=O)(=O)O</smiles> is the (R)-enantiomer of 2,6-dimethylheptyl hydrogen sulfate. It is a conjugate acid of a (2R)-2,6-dimethylheptyl sulfate. It is an enantiomer of a (2S)-2,6-dimethylheptyl hydrogen sulfate.


The molecule <smiles>OC[C@@H](O)[C@H](O)[C@@H](O)C=O</smiles> <smiles>OC[C@@H](O)[C@H](O)[C@@H](O)C=O</smiles> is aldehydo-D-xylose. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as D-xylose .


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](OC([C@@H]([C@H]3O)O)O)COS(=O)(=O)O)COS(=O)(=O)O)O)O)O)O)O</smiles> is a linear trisaccharide derivative that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and 6-sulfated D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.


The molecule <smiles>O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1</smiles> <smiles>O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1</smiles> is 4,4'-propane-1,3-diyldipiperazine-2,6-dione. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It is also related to or classified as N-alkylpiperazine .


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O)(C)C</smiles> is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound and an alpha,beta-unsaturated monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxypentalenate.


The molecule <smiles>Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccccc1</smiles> <smiles>Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccccc1</smiles> is A  dihydroxyflavanone that is pinocembrin substituted by a methyl group at position 8. It has been isolated from the buds of Cleistocalyx operculatus. It has the role of plant metabolite . Its functional parent is pinocembrin . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as dihydroxyflavanone .


The molecule <smiles>CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1</smiles> <smiles>CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1</smiles> is A synthetic six-membered oligopeptide comprising Ac-Cha, Arg, Tic, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence. It is also related to or classified as oligopeptide  .


The molecule <smiles>[B-]123O[C@H]4C(=O)O[C@@H](C/C=C\\CC[C@@H](C([C@@H]5CC[C@H]([C@@](O1)(O5)[C@@H](O2)C(=O)O[C@H]6C[C@@H](CCC[C@H](C([C@@H]7CC[C@H]([C@@]4(O3)O7)C)(C)C)O)O[C@@H]6C)C)(C)C)O)[C@@H](C)OC(=O)[C@@H](C(C)C)[NH3+]</smiles> is a boron-containing macrolide antibiotic that is isolated from Streptomyces antibioticus. It has a role as an antibacterial agent, an anti-HIV agent and a bacterial metabolite. It is a zwitterion, an organoboron compound, a macrolide antibiotic, an oxaspiro compound and a macrodiolide.


The molecule <smiles>C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=O</smiles> is a pyridine having a 4-nitrosobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite and an allergen. It is a nitroso compound, a sulfonamide and a member of pyridines. It derives from a sulfanilamide.


The molecule <smiles>[H]C(=O)C(=O)CCC(O)=O</smiles> <smiles>[H]C(=O)C(=O)CCC(O)=O</smiles> is A dioxo monocarboxylic acid consisting of a valeric acid core with the two oxo groups at the 4- and 5-positions. Its functional parent is valeric acid . It is a conjugate acid of 4,5-dioxopentanoate . It is also related to or classified as dioxo monocarboxylic acid .


The molecule <smiles>COc1cc(O)c(C)c2O[C@@H](CC(=O)c12)c1ccccc1</smiles> <smiles>COc1cc(O)c(C)c2O[C@@H](CC(=O)c12)c1ccccc1</smiles> is A  monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 7, a methoxy group at position 5 and a methyl group at position 8. It has been isolated from the buds of Cleistocalyx operculatus. It has the role of plant metabolite . Its functional parent is (2S)-flavanone . It is also related to or classified as monomethoxyflavanone , monohydroxyflavanone .


The molecule <smiles>[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=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)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=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)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is A macromolecule consisting of (6R)-5,10-methylenetetrahydrofolic acid with an arbitrary number of glutamic acid residues attached as a polypeptide to the single existent one. Its functional parent is (6R)-5,10-methylenetetrahydrofolic acid . It is also related to or classified as oligopeptide  .


The molecule <smiles>[H][N+](C)(CC#C)C(C)Cc1ccccc1</smiles> <smiles>[H][N+](C)(CC#C)C(C)Cc1ccccc1</smiles> is selegiline(1+). It is a conjugate acid of selegiline . It is also related to or classified as phenethylamine alkaloid .


The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)N)C)CC(=O)O)(C)CCC(=O)O)/C)CCC(=O)O)(C)C)CCC(=O)O)(C)CC(=O)N.[Co]</smiles> is a cobyrinic acid a,c diamide. It has a role as a mouse metabolite. It is a conjugate acid of a cob(I)yrinate a,c diamide(5-).


The molecule <smiles>CCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC(O)=O</smiles> is A C20 hydroxy fatty acid having (5S)-, (14R)- and (15S)-hydroxy groups as well as (6E)- (8Z)-, (10E)- and (12E)-double bonds. It has the role of human metabolite . It is a conjugate acid of lipoxin B4(1-) .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , lipoxin .


The molecule <smiles>CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CCC([O-])=O)C([O-])=O</smiles> <smiles>CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CCC([O-])=O)C([O-])=O</smiles> is tricarboxylate anion of (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)[O-]</smiles> is dianion of nicotinic acid D-ribonucleotide arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a nicotinic acid D-ribonucleotide.


The molecule <smiles>OC(=O)c1cc(O)c(O)cc1C(O)=O</smiles> <smiles>OC(=O)c1cc(O)c(O)cc1C(O)=O</smiles> is 4,5-dihydroxyphthalic acid. Its functional parent is phthalic acid . It is a conjugate acid of 4,5-dihydroxyphthalate(2-) . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>COc1c(C)c(O)c2C(=O)C[C@H](Oc2c1C=O)c1ccccc1</smiles> <smiles>COc1c(C)c(O)c2C(=O)C[C@H](Oc2c1C=O)c1ccccc1</smiles> is A monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7, a methyl group at position 6 and a formyl group at position 8. Isolated from Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It has the role of plant metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as monomethoxyflavanone , monohydroxyflavanone .


The molecule <smiles>CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1</smiles> <smiles>CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1</smiles> is A synthetic six-membered oligopeptide comprising Ac-Cha, Gpg, Tic, Met, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence. It is also related to or classified as oligopeptide  .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a straight-chain saturated fatty acid anion that is the conjugate base of margaric acid, obtained by deprotonation of the carboxy group. It has a role as a mammalian metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 17:0. It is a conjugate base of a heptadecanoic acid.


The molecule <smiles>O[C@@H]1COC(=O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1COC(=O)[C@H](O)[C@H]1O</smiles> is D-xylono-1,5-lactone. Its functional parent is D-xylonic acid . It is also related to or classified as xylonolactone .


The molecule <smiles>NC[C@H](N)C(O)=O</smiles> <smiles>NC[C@H](N)C(O)=O</smiles> is A 3-aminoalanine that has S configuration. It is a conjugate acid of 3-amino-L-alaninate . It is also related to or classified as 3-aminoalanine  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-alanine derivative .


The molecule <smiles>C(CP(=O)(O)OC[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]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)N)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H]6[C@H]5OP(=O)(O6)O)O)O)O)CO)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)O)O)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)CO)O)O)O)O)O)N</smiles> is a myo-inositol cyclic phosphate that consists of 1D-myo-inositol 1,2-cyclic phosphate having an octasaccharide moiety made up from four alpha-galactosyl residues, three alpha-mannosyl residues and one alpha-glucosaminyl residue, which at the reducing end is attached at position 6 via a glycosidic linkage. It is a glycoside, a myo-inositol cyclic phosphate and a carbohydrate derivative. It derives from a myo-inositol.