The molecule <smiles>C1=CC(=CC=C1C(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-hydroxybenzoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 4-hydroxybenzoyl-AMP.


The molecule <smiles>O1[C@@H]([C@H]([C@](O)(C1)CC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C=C2)CO)C4=CC(OC)=C(O)C=C4</smiles> <smiles>O1[C@@H]([C@H]([C@](O)(C1)CC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C=C2)CO)C4=CC(OC)=C(O)C=C4</smiles> is 4-{[(3s,4r,5s)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)tetrahydro-3-furanyl]methyl}-2-methoxyphenyl beta-d-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>[C@@]123C(=NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2[NH+](CC=C5)CC3)CC)(C(=O)OC)O</smiles> <smiles>[C@@]123C(=NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2[NH+](CC=C5)CC3)CC)(C(=O)OC)O</smiles> is an indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of (3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersonine . It is also related to or classified as indole alkaloid cation .


The molecule <smiles>S1(=O)C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N</smiles> <smiles>S1(=O)C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N</smiles> is Lamivudine sulfoxide. It is also related to or classified as nucleobase-containing molecular entity , carbohydrate derivative .


The molecule <smiles>P(OC[C@@H](COC(CCCCC)=O)OC(CCCCC)=O)(=O)(O)O</smiles> <smiles>P(OC[C@@H](COC(CCCCC)=O)OC(CCCCC)=O)(=O)(O)O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as hexanoyl. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate  . It is also related to or classified as hexanoate ester  .


The molecule <smiles>O1C(OC2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=CC=C4)C(O)C(O)C1CO</smiles> <smiles>O1C(OC2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=CC=C4)C(O)C(O)C1CO</smiles> is 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC(=CC=C1C(C2=C(C(=C(C=C2)Cl)O)O)C(Cl)(Cl)Cl)Cl</smiles> is a chlorocatechol and a member of monochlorobenzenes. It has a role as a mouse metabolite. It derives from a DDT.


The molecule <smiles>CC(C)=CCCC1(C)C2CC=C(C)C1C2</smiles> <smiles>CC(C)=CCCC1(C)C2CC=C(C)C1C2</smiles> is A sesquiterpene consisting of a bicyclo[3.1.1]hept-2-ene skeleton substituted at positions 2 and 6 by methyl groups and at position 6 by a 4-methylpent-3-en-1-yl group. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , bridged compound .


The molecule <smiles>[O-]C(=O)CCCCCC([O-])=O</smiles> <smiles>[O-]C(=O)CCCCCC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of pimelic acid.  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as pimelate .


The molecule <smiles>[C@@]123[C@@H](NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2[NH+](CC=C5)CC3)CC)(C(=O)OC)O</smiles> <smiles>[C@@]123[C@@H](NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2[NH+](CC=C5)CC3)CC)(C(=O)OC)O</smiles> is an indole alkaloid cation that is the conjugate acid of (3R)-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of (3R)-3-hydroxy-2,3-dihydrotabersonine . It is also related to or classified as indole alkaloid cation .


The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCCCC</smiles> is a wax ester resulting from the formal condensation of the carboxy group of elaidic acid with the hydroxy group of hexadecan-1-ol. It derives from an elaidic acid and a hexadecan-1-ol.


The molecule <smiles>C[N+]1=C2C=CC=C(C2=NC3=CC=CC=C31)C(=O)[O-]</smiles> is an iminium betaine consisting of phenazine carrying carboxylate- and methyl substituents at positions 1 and 5 respectively. It is a phenazine and an iminium betaine.


The molecule <smiles>CO[C@H](C\C=C/C=C/CC\C=C\C[C@H](C)\C=C\C(\CC([O-])=O)=C/C([O-])=O)C(\C)=C/C=C(\C)C([O-])=O</smiles> <smiles>CO[C@H](C\C=C/C=C/CC\C=C\C[C@H](C)\C=C\C(\CC([O-])=O)=C/C([O-])=O)C(\C)=C/C=C(\C)C([O-])=O</smiles> is A tricarboxylic acid anion resulting from the deprotonation of the three carboxy groups of bongkrekic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid anion .


The molecule <smiles>O1C(OC2=C3OC4=C(OC)C=C(CCCC(O)C(=O)CC(O)C(=C3)C=C2)C=C4)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC2=C3OC4=C(OC)C=C(CCCC(O)C(=O)CC(O)C(=C3)C=C2)C=C4)C(O)C(O)C(O)C1C(O)=O</smiles> is 6-({8,11-dihydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.1?,?]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O[C@@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C4C=CC(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O)C)CO)O)O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid.


The molecule <smiles>[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C</smiles> <smiles>[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C</smiles> is A tetracycline analogue having a dimethylamino group at position 7 and lacking the methyl and hydroxy groups at position 5. It has the role of geroprotector . It has the role of antibacterial drug . It has the role of Escherichia coli metabolite . It is a conjugate acid of minocycline(1-) . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as tetracyclines , tetracenomycin .


The molecule <smiles>C1(=C(C=C(C=C1OC)CC[NH2+]C)O)OC</smiles> <smiles>C1(=C(C=C(C=C1OC)CC[NH2+]C)O)OC</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC\\1=N[C@H](S/C1=C\\COP(=O)(O)O)C(=O)O</smiles> is a 2,5-dihydro-1,3-thiazole carrying carboxy-, methyl- and (2-phosphonooxy)ethylidene-substituents at positions 2, 4 and 5 respectively. It has a role as a bacterial metabolite. It is a member of 1,3-thiazoles, a monocarboxylic acid, a phosphate monoester and an olefinic compound.


The molecule <smiles>O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4)[H]</smiles> <smiles>O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4)[H]</smiles> is 4'-O-Glucosylvitexin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)CC(C)C</smiles> <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)CC(C)C</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> is A gluconic acid phosphate having the phosphate group at the 6-position. It is an intermediate in the pentose phosphate pathway. It has the role of fundamental metabolite . It is a conjugate acid of 6-phospho-D-gluconate . It is a conjugate acid of 6-phosphonatooxy-D-gluconate . It is also related to or classified as gluconic acid phosphate .


The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2[C@@H](C=C1C=C)O)(CCCC3(C)C)C</smiles> is a diterpenoid that is the 11alpha-hydroxy-derivative of ent-cassa-12,15-diene. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)C(=O)[O-])C4=C(NC5=CC=CC=C54)O</smiles> is a monocarboxylic acid anion that is the conjugate base of deoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a deoxyviolaceinic acid.


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN</smiles> is a C-nitro compound that is phenylhydrazine substituted at the 2- and 4-positions by nitro groups. It has a role as a reagent. It is a member of phenylhydrazines and a C-nitro compound.


The molecule <smiles>[NH3+][C@H](C[SeH])C(O)=O</smiles> <smiles>[NH3+][C@H](C[SeH])C(O)=O</smiles> is A selenocysteinium that has D configuration. It is a conjugate acid of D-selenocysteine . It is also related to or classified as selenocysteinium  .


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


The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C=C/C=C(\\C)/C(=O)[O-]</smiles> is a carboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of beta-D-glucosyl crocetin. The major species at pH 7.3. It is a conjugate base of a beta-D-glucosyl crocetin.


The molecule <smiles>C[C@@H]1O[C@@H](C[C@H](N)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@@H]1O[C@@H](C[C@H](N)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having beta-L-daunosamine as the sugar component. It has the role of bacterial metabolite . Its functional parent is daunosamine . It is a conjugate acid of dTDP-beta-L-daunosamine(1-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>CC(C)CCC[C@](C)([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O</smiles> is an oxysterol that is cholesterol substituted by hydroxy groups at positions 17 and 20 (the 20R-stereoisomer). It has a role as a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 20-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.


The molecule <smiles>NCCC[C@H](N)C(O)=O</smiles> <smiles>NCCC[C@H](N)C(O)=O</smiles> is an optically active form of ornithine having L-configuration. It has the role of hepatoprotective agent . It has the role of mouse metabolite . It has the role of algal metabolite . It is a conjugate acid of L-ornithinate . It is also related to or classified as ornithine  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C=1C=C(C=CC1O)CC[NH+](C)C</smiles> <smiles>C=1C=C(C=CC1O)CC[NH+](C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCC(=O)[O-].[Na+]</smiles> is an organic sodium salt comprising equal numbers of sodium and propionate ions. It has a role as an antifungal drug and a food preservative. It contains a propionate.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]5O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@]%10(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O%10)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]5O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@]%10(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O%10)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino oligosaccharide that is a branched undecasaccharide derivative in which two linear pentasaccharide branches, each formed from alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine are linked (1->3) and (1->6) to an N-acetyl-alpha-D-galactosamine residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>C[C@@H](O)C[NH3+]</smiles> <smiles>C[C@@H](O)C[NH3+]</smiles> is an ammonium ion obtained by protonation of the amino group of (2R)-1-aminopropan-2-ol. It is a conjugate acid of (2R)-1-aminopropan-2-ol . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> <smiles>[NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-galactosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine arising from deprotonation of the carboxylic acid function of the alpha-N-acetylneuraminyl residue. It is a monocarboxylic acid anion, an anionic ganglioside and a N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactoside(1-). It is a conjugate base of an alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine.


The molecule <smiles>CC(=CCN=C1C2=C(N=CN2)N(C=N1)CC[C@@H](C(=O)[O-])[NH3+])C</smiles> is zwitterionic form of discadenine having an anionic carboxy group and a protonated amino group. It is a tautomer of a discadenine.


The molecule <smiles>C=12C(=CC=CC1)C(=C(S2)C(N(CC=3C=CC=C(C3)C=4C=CN=CC4)[C@H]5CC[C@@H](CC5)NC)=O)Cl</smiles> <smiles>C=12C(=CC=CC1)C(=C(S2)C(N(CC=3C=CC=C(C3)C=4C=CN=CC4)[C@H]5CC[C@@H](CC5)NC)=O)Cl</smiles> is A member of the class of 1-benzothiophenes that is 3-chloro-1-benzothiophene-2-carboxamide in which the amide nitrogen is substituted by trans-4-(methylamino)cyclohexyl and 3-(pyridin-4-yl)benzyl groups. A smoothened (Smo)  receptor agonist that antagonizes cyclopamine action at the Smo receptor. Activates the Hedgehog signaling pathway in a Patched independent manner. It has the role of SMO receptor agonist . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as phenylpyridine , 1-benzothiophenes , secondary amino compound , biaryl .


The molecule <smiles>C(C(=O)O)N(CC(=O)O)CC(=O)O</smiles> is a tricarboxylic acid and a NTA. It has a role as a nephrotoxic agent and a carcinogenic agent. It is a conjugate acid of a nitrilotriacetate(1-).


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@@H]1O</smiles> is A branched amino heptasaccharide consisting of an N-acetyl-alpha-D-galactosamine residue to which are linked via (1->3) and (1->6) linkages two N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide units. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a quercetin O-glycoside that consists of quercetin substituted by a beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the leaves of Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a disaccharide derivative and a quercetin O-glycoside.


The molecule <smiles>CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is the L-enantiomer of an O-octanoylcarnitine. It has the role of human metabolite . It is also related to or classified as saturated fatty acyl-L-carnitine  . It is also related to or classified as medium-chain fatty acyl-L-carnitine  . It is also related to or classified as O-octanoylcarnitine  .


The molecule <smiles>C(CCCCCCCC)CC[C@@H](CC(=O)[O-])O</smiles> <smiles>C(CCCCCCCC)CC[C@@H](CC(=O)[O-])O</smiles> is A (3S)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (3S)-3-hydroxytetradecanoic acid. The major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>C1C[C@@H](C([C@]2([C@]1([C@@]3([C@]4([C@@H](C2)O4)[C@@]5([C@@](CC3)([C@@](CC5)([C@@H]6C[C@@H](OC6O)[C@H]7C(C)(C)O7)[H])C)C)[H])C)[H])(C)C)O</smiles> <smiles>C1C[C@@H](C([C@]2([C@]1([C@@]3([C@]4([C@@H](C2)O4)[C@@]5([C@@](CC3)([C@@](CC5)([C@@H]6C[C@@H](OC6O)[C@H]7C(C)(C)O7)[H])C)C)[H])C)[H])(C)C)O</smiles> is 7,8-epoxymelianol.  It is also related to or classified as epoxide  . It is also related to or classified as tetracyclic triterpenoid , organic heteroheptacyclic compound .


The molecule <smiles>NC(=O)Nc1[nH]c(=O)[nH]c1O</smiles> <smiles>NC(=O)Nc1[nH]c(=O)[nH]c1O</smiles> is an imidazolidinone that is imidazolin-2-one substituted at positions 4 and 5 by hydroxy and ureido groups respectively. Its functional parent is hydantoin . It is also related to or classified as ureas , imidazolidinone .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> is a phosphatidylcholine 34:0 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and palmitoyl respectively. It is a phosphatidylcholine 34:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid.


The molecule <smiles>C(CCCCCCCCCC)CCCCC(OP([O-])(=O)[O-])=O</smiles> <smiles>C(CCCCCCCCCC)CCCCC(OP([O-])(=O)[O-])=O</smiles> is an acyl monophosphate(2-) in which the acyl group is specified as hexadecanoyl (palmitoyl), major species at pH 7.3. It is also related to or classified as acyl monophosphate(2-)  .


The molecule <smiles>C([C@@H]([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O)O</smiles> is a 2-oxo monocarboxylic acid anion. It derives from a L-idonate and a L-gulonate. It is a conjugate base of a 2-dehydro-L-idonic acid.


The molecule <smiles>O1C(C2C(C(OC2)C3=CC(OC)=C(O)C(OC)=C3)C1)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C(OC)=C4</smiles> <smiles>O1C(C2C(C(OC2)C3=CC(OC)=C(O)C(OC)=C3)C1)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C(OC)=C4</smiles> is (+)-7-epi-Syringaresinol 4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>C[C@H]1CC=C2[C@H]1C[C@@H](CC[C@@]2(C)OO)C(=C)C</smiles> is a guaiane sesquiterpenoid that is guaia-1,11-diene substituted by a alpha-hydroperoxy group at position 10. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a peroxol and a guaiane sesquiterpenoid.


The molecule <smiles>C1=NN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a N-glycosyl-1,2,4-triazine that is the 6-aza analogue of uridine 5'-monophosphate. It has a role as an antineoplastic agent and an EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor. It is a N-glycosyl-1,2,4-triazine and a nucleoside monophosphate analogue. It derives from a 6-azauridine. It is a conjugate acid of a 6-azauridine 5'-monophosphate(2-).


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O)[C@H](C)C[C@H](O)\C=C(/C)C([O-])=O</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O)[C@H](C)C[C@H](O)\C=C(/C)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of hainanic acid A resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dioxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion , steroid acid anion .


The molecule <smiles>C(CCCNC=1C2=CC=CC=C2N=C3CCCCC31)CCCNC=4C5=CC=CC=C5N=C6CCCCC64</smiles> <smiles>C(CCCNC=1C2=CC=CC=C2N=C3CCCCC31)CCCNC=4C5=CC=CC=C5N=C6CCCCC64</smiles> is A secondary amino compound consisting of two molecules of tacrine that are linked together through their exocyclic amino groups by a heptane-1,7-diyl chain. Bis(7)-tacrine is an acetylcholinesterase (AChE)inhibitor (IC50 0.40 nM, >1,000 times more potent than tacrine). It has also been found to protect against H2O2 -induced apoptosis in rat pheochromocytoma cells. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of neuroprotective agent . It has the role of apoptosis inhibitor . Its functional parent is tacrine . It is also related to or classified as secondary amino compound .


The molecule <smiles>COC(=O)[C@@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C</smiles> <smiles>COC(=O)[C@@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C</smiles> is A methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate that is the more active R-enantiomer of benalaxyl. It is also related to or classified as methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate  . It is also related to or classified as D-alanine derivative , acylamino acid fungicide , anilide fungicide .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@@H]1O</smiles> is A branched amino pentasaccharide comprising a (1->3), (1->4), (1->6) sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine residues, with the N-acetyl-alpha-D-galactosamine residue also carrying a beta-D-galactose residue via a (1->3) linkage. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)O</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 13-hydroxyoctadecanoic acid. It is a conjugate acid of a 13-[(9Z)-octadecenoyloxy]octadecanoate.


The molecule <smiles>C=1C([C@@H](C/C=C\CC)[C@H](C1)CCCCCC(=O)O)=O</smiles> <smiles>C=1C([C@@H](C/C=C\CC)[C@H](C1)CCCCCC(=O)O)=O</smiles> is A carbocyclic fatty acid that is cyclopent-2-en-1-one which has been substituted at positions 4 and 5 by 5-carboxypentyl and (2ZZ)-pent-2-en-1-yl groups, respectively (the S,S stereoisomer). It is an intermediate in the synthesis of jasmonic acid from hexadecatrienoic acid. It is a conjugate acid of 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoate .   It is also related to or classified as enone  . It is also related to or classified as polyunsaturated fatty acid , carbocyclic fatty acid , oxo fatty acid .


The molecule <smiles>N[C@H](C[SeH])C([O-])=O</smiles> <smiles>N[C@H](C[SeH])C([O-])=O</smiles> is D-selenocysteinate(1-). It is a conjugate acid of D-selenocysteinate(2-) . It is also related to or classified as selenocysteinate(1-)  .


The molecule <smiles>C([C@@H](C(=O)O)OP(=O)(O)O)S(=O)(=O)O</smiles> is a carboxyalkyl phosphate and a carboxyalkanesulfonic acid. It derives from a rac-lactic acid. It is a conjugate acid of a (2R)-2-O-phosphonato-3-sulfonatolactate(4-).


The molecule <smiles>OC(=O)CCC#CCC#CCC#CCC#CCC#CCC#CCC</smiles> <smiles>OC(=O)CCC#CCC#CCC#CCC#CCC#CCC#CCC</smiles> is 4,7,10,13,16,19-Docosahexaynoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C1=CC=C2C=C3C=C4C=C5C=C6C=C7C=CC=CC7=CC6=CC5=CC4=CC3=CC2=C1</smiles> is an acene that consists of seven ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of heptacenes.


The molecule <smiles>S(C(=O)CCCCC[C@@H]1[C@@H](C(C=C1)=O)C/C=C\CC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>S(C(=O)CCCCC[C@@H]1[C@@H](C(C=C1)=O)C/C=C\CC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is A fatty acyl-CoA(4) arising from deprotonation of phosphate and diphosphate functions of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA; major species at pH 7.3.  It is also related to or classified as fatty acyl-CoA(4-)  . It is also related to or classified as Jasmonate derivatives .


The molecule <smiles>C1(=C(C=C(C=C1OC)CC[NH+](C)C)O)OC</smiles> <smiles>C1(=C(C=C(C=C1OC)CC[NH+](C)C)O)OC</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)NCCNC(=O)CI</smiles> is an aminonaphthalenesulfonic acid fluorophore with a structure consisting of ethylenediamine substituted on the nitrogens with iodoacetyl and 5-sulfonyl-1-naphthyl groups. It has a role as a fluorescent probe.


The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6)C7OC(C(O)C(O)C7O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6)C7OC(C(O)C(O)C7O)CO</smiles> is Cyanidin 3-caffeoyl sophoroside-5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>C[C@@]1([C@@H]2[C@@H]3C[C@@H]4C[C@@]2(C=CC1=O)[C@H]([C@@]4(O3)C)O)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)O</smiles> is a polycyclic cage that is the methyl ester derivative of platensimycin A1. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a secondary alcohol, a member of resorcinols, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platensimycin A1.


The molecule <smiles>C=1C([C@@H](C/C=C\CC)[C@H](C1)CCCCCC(=O)[O-])=O</smiles> <smiles>C=1C([C@@H](C/C=C\CC)[C@H](C1)CCCCCC(=O)[O-])=O</smiles> is an oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid. The major species at pH 7.3. It is also related to or classified as Jasmonate derivatives , oxo monocarboxylic acid anion .


The molecule <smiles>CC(C)C(C)C(O)=O</smiles> <smiles>CC(C)C(C)C(O)=O</smiles> is A branched C4 short-chain fatty acid carrying two methyl substituents at positions 2 and 3. The methyl group at the 2-position confers chirality, hence the compound has two possible enantiomers. It is also related to or classified as dimethylbutyric acid .


The molecule <smiles>C=1C(=CC=CC1)S</smiles> <smiles>C=1C(=CC=CC1)S</smiles> is A thiol in which the sulfanyl group is attached to a phenyl group. It is also related to or classified as aryl thiol  .


The molecule <smiles>CC(C)[C@H](C)C(O)=O</smiles> <smiles>CC(C)[C@H](C)C(O)=O</smiles> is the (S)-enantiomer of 2,3-dimethylbutyric acid. It is also related to or classified as 2,3-dimethylbutyric acid  .


The molecule <smiles>C([S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N)C(O)=O</smiles> <smiles>C([S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N)C(O)=O</smiles> is A sulfonium compound that is S-adenosyl-L-methionine in which one of the methyl hydrogens has been replaced by a carboxy group. It has the role of Escherichia coli metabolite . Its functional parent is S-adenosyl-L-methionine . It is a conjugate acid of S-adenosyl-S-carboxymethyl-L-homocysteine dizwitterion . It is also related to or classified as organic cation , sulfonium compound .


The molecule <smiles>OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO</smiles> <smiles>OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO</smiles> is the straight-chain keto form of D-tagatose. It is also related to or classified as D-tagatose  .


The molecule <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@]([C@@H]([C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H]</smiles> <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@]([C@@H]([C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H]</smiles> is A vinca alkaloid cation that is the conjugate acid of 17-O-deacetylvindoline. It is a conjugate acid of 17-O-deacetylvindoline . It is also related to or classified as vinca alkaloid cation .


The molecule <smiles>COP(=O)(OC)OC(=CCl)c1ccc(Cl)cc1Cl</smiles> <smiles>COP(=O)(OC)OC(=CCl)c1ccc(Cl)cc1Cl</smiles> is dimethylvinphos. It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as dialkyl phosphate , organophosphate insecticide .


The molecule <smiles>C1=CC(=CC(=C1O)O)C(C[NH3+])O</smiles> <smiles>C1=CC(=CC(=C1O)O)C(C[NH3+])O</smiles> is noradrenaline(1+). It is a conjugate acid of noradrenaline . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C(N)(=O)C(O)C1=CC=CC=C1</smiles> <smiles>C(N)(=O)C(O)C1=CC=CC=C1</smiles> is A monocarboxylic acid amide that is phenylacetamide in which one of the benzylic hydrogens has been replaced by a hydroxy group. Its functional parent is phenylacetic acid .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as benzyl alcohols .


The molecule <smiles>[O-]C(=O)C([NH2+]C)(C)C</smiles> <smiles>[O-]C(=O)C([NH2+]C)(C)C</smiles> is the conjugate base of N-methylaminoisobutyric acid obtained from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>[H][C@@]12C[C@H](O)C[C@@]1([H])[C@H](O)\C=C\C(=O)O[C@@H](C)CCC\C=C\2</smiles> <smiles>[H][C@@]12C[C@H](O)C[C@@]1([H])[C@H](O)\C=C\C(=O)O[C@@H](C)CCC\C=C\2</smiles> is A metabolite from Penicillium brefeldianum that exhibits a wide range of antibiotic activity. It has the role of Penicillium metabolite . It is also related to or classified as macrolide antibiotic .


The molecule <smiles>OP([O-])([O-])=O</smiles> <smiles>OP([O-])([O-])=O</smiles> is A phosphate ion that is the conjugate base of dihydrogenphosphate. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of phosphate(3-) . It is also related to or classified as phosphate ion , divalent inorganic anion .


The molecule <smiles>CCC=S=O</smiles> <smiles>CCC=S=O</smiles> is A thiocarbonyl compound that is propanethial in which the sulfur atom carries an oxo group. It is a lachrymatory factor found in onions. It has the role of plant metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as thiocarbonyl compound .


The molecule <smiles>Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2ccccc2c1=O</smiles> <smiles>Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2ccccc2c1=O</smiles> is A member of the class of quinazolines that is quinazoline-2,4(1H,3H)-dione which is substituted at position 3 by a 2-[4-(p-fluorobenzoyl)piperidin-1-yl]ethyl group. It has the role of cardiovascular drug . It has the role of antihypertensive agent . It has the role of alpha-adrenergic antagonist . It has the role of serotonergic antagonist . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor .  It is also related to or classified as organofluorine compound  . It is also related to or classified as piperidines , quinazolines , aromatic ketone .


The molecule <smiles>CCC(C)(C)C(O)=O</smiles> <smiles>CCC(C)(C)C(O)=O</smiles> is A branched-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies. It has the role of metabolite . It is also related to or classified as dimethylbutyric acid .


The molecule <smiles>CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1</smiles> <smiles>CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1</smiles> is lapatinib. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . Its functional parent is monofluorobenzene .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as furans , quinazolines .


The molecule <smiles>CC(C)[C@@H](C)C(O)=O</smiles> <smiles>CC(C)[C@@H](C)C(O)=O</smiles> is the (R)-enantiomer of 2,3-butyric acid. It is also related to or classified as 2,3-dimethylbutyric acid  .


The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O</smiles> is tetraanion of 7,8-dihydroneopterin 3'-triphosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC1CCC(=O)O1</smiles> <smiles>CC1CCC(=O)O1</smiles> is A butan-4-olide that is dihydrofuran-2(3H)-one substituted by a methyl group at position 5. It has been found in the urine samples of humans exposed to n-hexane. It has the role of flavouring agent . It has the role of human xenobiotic metabolite . It is also related to or classified as butan-4-olide .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A D-glucoside that is derived by formal reaction of the primary hydroxy group of sphingosine at the anomeric position of  D-glucose. Its functional parent is sphingosine . It is also related to or classified as D-glucoside  .


The molecule <smiles>Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1</smiles> <smiles>Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1</smiles> is an imidazoline that is 2-amino 4,5-dihydro-1H-imidazoline in which one of the exocyclic amino hydrogens has been replaced by a 4-amino-2,6-dichlorophenyl group. It has the role of diagnostic agent . It has the role of beta-adrenergic agonist . It has the role of alpha-adrenergic agonist . It has the role of antiglaucoma drug . It has the role of ophthalmology drug . It is also related to or classified as dichlorobenzene  . It is also related to or classified as guanidines , imidazolines .


The molecule <smiles>C1=CC(=CC=C1O)CCNC(CCCCC)=O</smiles> <smiles>C1=CC(=CC=C1O)CCNC(CCCCC)=O</smiles> is N-hexanoyltyramine. Its functional parent is tyramine . It is also related to or classified as tyramines .


The molecule <smiles>CCCCC\C=C/[C@H](OO)\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/[C@H](OO)\C=C/CCCCCCCC([O-])=O</smiles> is conjugate base of (11S)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function. It is also related to or classified as HPODE(1-) .


The molecule <smiles>COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O</smiles> <smiles>COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O</smiles> is conjugate acid of (7S)-salutaridinol. It is a conjugate acid of (7S)-salutaridinol . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[C@@H]1([C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)O</smiles> <smiles>[C@@H]1([C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)O</smiles> is A N-acyl-beta-D-galactosylsphingosine in which the acyl group is (15Z)-tetracosenoyl. It has the role of mouse metabolite . Its functional parent is (15Z)-tetracosenoic acid . It is also related to or classified as N-acyl-beta-D-galactosylsphingosine  .


The molecule <smiles>COP(=S)(OC)Oc1ccc(cc1)C#N</smiles> <smiles>COP(=S)(OC)Oc1ccc(cc1)C#N</smiles> is cyanophos. It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 4-cyanophenol . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>Cc1cc(C)c(c(C)c1)C1=C(OC(=O)CC(C)(C)C)C2(CCCC2)OC1=O</smiles> <smiles>Cc1cc(C)c(c(C)c1)C1=C(OC(=O)CC(C)(C)C)C2(CCCC2)OC1=O</smiles> is A butenolide that is but-2-en-4-olide bearing a 2,4,6-trimethylphenyl group at position 3, a 3,3-dimethylbutyryloxy group at position 4 and a spiro-fused cyclopentyl ring at position 5. It has the role of insecticide . Its functional parent is 1,3,5-trimethylbenzene . Its functional parent is 3,3-dimethylbutyric acid . It is also related to or classified as butenolide  .


The molecule <smiles>[C@@]1(C)(CO)CC[C@@H](C(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)C)O</smiles> <smiles>[C@@]1(C)(CO)CC[C@@H](C(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)C)O</smiles> is A retinoid that is all-trans-retinoic acid which has been hydroxylated at the 4-pro-S position and at the 16 position. Its functional parent is all-trans-4-hydroxyretinoic acid . It is a conjugate acid of (4S)-4,16-dihydroxyretinoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as primary alcohol  .  It is also related to or classified as retinoid  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)c1ccc(Cl)cc1Cl</smiles> <smiles>CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)c1ccc(Cl)cc1Cl</smiles> is spirodiclofen. Its functional parent is 1,3-dichlorobenzene . It is also related to or classified as dichlorobenzene  . It is also related to or classified as gamma-lactone  . It is also related to or classified as oxaspiro compound , organochlorine acaricide .


The molecule <smiles>OC(CC(=O)C(O)=O)C(O)=O</smiles> <smiles>OC(CC(=O)C(O)=O)C(O)=O</smiles> is an oxo dicarboxylic acid comprising glutaric acid having oxo- and hydroxy substituents at the 2- and 4-positions respectively. Its functional parent is glutaric acid . It is a conjugate acid of 4-hydroxy-2-oxoglutarate(1-) . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>COc1ccc2C[C@@H]3N(C)CCc4cc5OCOc5c(c34)-c2c1O</smiles> <smiles>COc1ccc2C[C@@H]3N(C)CCc4cc5OCOc5c(c34)-c2c1O</smiles> is an aporphine alkaloid that has been isolated from Corydalis and exhibits inhibitory activity against enzymes such as tyrosine 3-monooxygenase and diamine oxidase. It has the role of EC 1.4.3.22 (diamine oxidase) inhibitor . It has the role of EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor . It has the role of plant metabolite . Its functional parent is aporphine .  It is also related to or classified as phenols  . It is also related to or classified as aporphine alkaloid , aromatic ether , oxacycle .


The molecule <smiles>CC(C)c1nc(=O)cc(C)[nH]1</smiles> <smiles>CC(C)c1nc(=O)cc(C)[nH]1</smiles> is A  pyrimidone that is pyrimidin-4(1H)-one substituted by a methyl group at position 6 and an isopropyl group at position 2. It is a metabolite of diazinon. It has the role of marine xenobiotic metabolite . It is also related to or classified as pyrimidone .


The molecule <smiles>C12=C3[C@](CC4=C1C=C(OC)C(=C4)OC)(N(CCC3=CC(=C2OC)OC)C)[H]</smiles> <smiles>C12=C3[C@](CC4=C1C=C(OC)C(=C4)OC)(N(CCC3=CC(=C2OC)OC)C)[H]</smiles> is an  aporphine alkaloid that is (S)-1,2,9,10-tetrahydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline in which the four phenolic hydrogens have been replaced by methyl groups. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of platelet aggregation inhibitor . It has the role of antitussive . It has the role of muscle relaxant . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite . It has the role of rat metabolite .   It is also related to or classified as polyether  . It is also related to or classified as aporphine alkaloid , organic heterotetracyclic compound , tertiary amino compound .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3([C@@H](C=C2C[C@H](C1)O)O)[H])[H])[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3([C@@H](C=C2C[C@H](C1)O)O)[H])[H])[H])C</smiles> is A 20-oxo steroid that is pregnenolone carrying an additional hydroxy substituent at the 7alpha-position. It has the role of dopaminergic agent . It has the role of nootropic agent . It has the role of marine metabolite . It has the role of rat metabolite . Its functional parent is pregnenolone . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 7alpha-hydroxy steroid  .  It is also related to or classified as C21-steroid  . It is also related to or classified as 20-oxo steroid .


The molecule <smiles>O(C1(OC=2C(C(O[H])(C1(O[H])[H])[H])=C(O[H])C(=C(O[H])C2[H])[H])C3=C(C(O[H])=C(O[H])C(=C3[H])[H])[H])C4(C(OC=5C(C4([H])[H])=C(O[H])C(=C(O[H])C5[H])[H])(C6=C(C(O[H])=C(O[H])C(=C6[H])[H])[H])[H])[H]</smiles> <smiles>O(C1(OC=2C(C(O[H])(C1(O[H])[H])[H])=C(O[H])C(=C(O[H])C2[H])[H])C3=C(C(O[H])=C(O[H])C(=C3[H])[H])[H])C4(C(OC=5C(C4([H])[H])=C(O[H])C(=C(O[H])C5[H])[H])(C6=C(C(O[H])=C(O[H])C(=C6[H])[H])[H])[H])[H]</smiles> is oligomeric compounds, formed from catechin and epicatechin molecules. They yield cyanidin when depolymerized under oxidative conditions. It is also related to or classified as proanthocyanidin .


The molecule <smiles>N1[C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC</smiles> <smiles>N1[C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC</smiles> is the R-enantiomer of tetrahydropapaverine. Its functional parent is (R)-norlaudanosoline . It is also related to or classified as 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline  .


The molecule <smiles>N1([C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC)C</smiles> <smiles>N1([C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC)C</smiles> is A benzylisoquinoline alkaloid that is (R)-tetrahydropapaverine in which the amino hydrogen has been replaced by a methyl group. Its functional parent is (R)-tetrahydropapaverine .    It is also related to or classified as polyether  . It is also related to or classified as benzylisoquinoline alkaloid , benzyltetrahydroisoquinoline , aromatic ether , tertiary amino compound .


The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1ncn([C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N</smiles> <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1ncn([C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of all four phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5'-AMP; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C1=CC(=CC=C1O)CCNC(CCC)=O</smiles> <smiles>C1=CC(=CC=C1O)CCNC(CCC)=O</smiles> is N-butanoyltyramine. Its functional parent is tyramine . It is also related to or classified as tyramines .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)C2=CC=C(C[C@H](N)C(O)=O)C=C2</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)C2=CC=C(C[C@H](N)C(O)=O)C=C2</smiles> is an O(4')-glycosyl-L-tyrosine in which the glycosyl group is specified as N-acetyl-alpha-D-glucosaminyl. It is also related to or classified as O(4')-glycosyl-L-tyrosine .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCC1=CC=CC=C1</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCC1=CC=CC=C1</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(hexadecanoylamino)-8-oxo-8-[(6-phenylhexyl)amino]octyl moiety at O-1. It has the role of epitope . It is also related to or classified as alpha-galactosylsphingamide .


The molecule <smiles>Cc1c(Cl)c(=O)oc2cc(O)ccc12</smiles> <smiles>Cc1c(Cl)c(=O)oc2cc(O)ccc12</smiles> is chlorferron. Its functional parent is 4-methylumbelliferone . It is also related to or classified as organochlorine compound  .


The molecule <smiles>C([C@](N)(C)CO)(O)=O</smiles> <smiles>C([C@](N)(C)CO)(O)=O</smiles> is the L-enantiomer of 2-methylserine. It is also related to or classified as 2-methylserine  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>P(O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)N2C=3NC(=NC(=O)C3N=C2)N)(OC[C@H]4O[C@@H](N5C=CC(=NC5=O)N)[C@H](O)[C@@H]4O)(O)=O</smiles> <smiles>P(O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)N2C=3NC(=NC(=O)C3N=C2)N)(OC[C@H]4O[C@@H](N5C=CC(=NC5=O)N)[C@H](O)[C@@H]4O)(O)=O</smiles> is A (3'->5')-dinucleotide composed from guanosine and cytidine units. It is a conjugate acid of guanylyl-(3'->5')-cytidine(1-) . It is also related to or classified as (3'->5')-dinucleotide , guanyl ribonucleotide .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C</smiles> is A stigmastane sterol that is 5alpha-stigmastane carrying a hydroxy group at position 3beta and double bonds at positions 7 and 24. It has the role of plant metabolite .  It is also related to or classified as Delta(7)-sterol  .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as stigmastane sterol , phytosterols .


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


The molecule <smiles>COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c1ccc(OC(F)(F)F)cc1</smiles> <smiles>COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c1ccc(OC(F)(F)F)cc1</smiles> is indoxacarb. It has the role of voltage-gated sodium channel blocker . It is also related to or classified as methyl ester  . It is also related to or classified as organochlorine insecticide .


The molecule <smiles>O=C(NCCO)[C@H](C(=O)/C(=C/CCCC)/C)C</smiles> <smiles>O=C(NCCO)[C@H](C(=O)/C(=C/CCCC)/C)C</smiles> is Asenjonamide A. It is also related to or classified as enone  . It is also related to or classified as beta-hydroxy ketone .


The molecule <smiles>[N+]1(C(C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)O)OC)(C)C</smiles> <smiles>[N+]1(C(C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)O)OC)(C)C</smiles> is A quaternary ammonium ion obtained by methylation of the tertiary amino function of reticuline. Its functional parent is reticuline . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>CCC(C)CC(O)=O</smiles> <smiles>CCC(C)CC(O)=O</smiles> is A methyl-branched fatty acid that is pentanoic acid which carries a methyl group at position 3. It has the role of flavouring agent . It has the role of animal metabolite . It has the role of plant metabolite . It has the role of fungal metabolite . It is a conjugate acid of 3-methylvalerate . It is also related to or classified as short-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid , monocarboxylic acid .


The molecule <smiles>CC1=N[C@H](SC\1=C/COP([O-])([O-])=O)C([O-])=O</smiles> <smiles>CC1=N[C@H](SC\1=C/COP([O-])([O-])=O)C([O-])=O</smiles> is the organophosphate oxoanion that is the 2R,5Z isomer of 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-); protonated to pH 7.3. It is also related to or classified as 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-)  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>Oc1ccc(cc1)C#N</smiles> <smiles>Oc1ccc(cc1)C#N</smiles> is 4-cyanophenol. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor . Its functional parent is benzonitrile . It is also related to or classified as phenols  .


The molecule <smiles>CC1=NC(SC1=CCOP(O)(O)=O)C(O)=O</smiles> <smiles>CC1=NC(SC1=CCOP(O)(O)=O)C(O)=O</smiles> is A 2,5-dihydro-1,3-thiazole having 2-carboxy-, 4-methyl- and 5-[(2-phosphonooxy)ethylidene]-substituents. Its functional parent is 4-methyl-5-(2-phosphonooxyethyl)thiazole . It is a conjugate acid of 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-) .   It is also related to or classified as phosphate monoester  . It is also related to or classified as monocarboxylic acid , 1,3-thiazoles , olefinic compound .


The molecule <smiles>[H][C@@]12CC[C@@]3(CC)CCCN4CC[C@]1(c1ccccc1N2)[C@@]34[H]</smiles> <smiles>[H][C@@]12CC[C@@]3(CC)CCCN4CC[C@]1(c1ccccc1N2)[C@@]34[H]</smiles> is aspidospermidine. It is also related to or classified as Aspidosperma alkaloid , indole alkaloid fundamental parent .


The molecule <smiles>C(CCCCCCCCCC(=O)[H])CCCCC([O-])=O</smiles> <smiles>C(CCCCCCCCCC(=O)[H])CCCCC([O-])=O</smiles> is an omega-oxo fatty acid anion that is the conjugate base of 16-oxohexadecanoic acid, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  .  It is also related to or classified as omega-oxo fatty acid anion  . It is also related to or classified as aldehydic acid anion .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is dianion of 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate. It is also related to or classified as 2,3,2',3'-tetrakis[(3R)-3-hydroxyacyl]-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate(2-)  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)C=C2C[C@@H](O)CC[C@]12C</smiles> <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)C=C2C[C@@H](O)CC[C@]12C</smiles> is A 3beta-hydroxy-Delta(5)-steroid that is  dehydroepiandrosterone carrying an additional oxo group at position 7. It has the role of nutraceutical . It has the role of prohormone . It has the role of human blood serum metabolite . Its functional parent is dehydroepiandrosterone . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 7-oxo steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>CC[C@H]1C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O</smiles> <smiles>CC[C@H]1C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O</smiles> is A 16-membererd macrolide that is the aglycone of the antibiotic 5-O-beta-D-mycaminosyltylactone. It has the role of metabolite . It is also related to or classified as diol  . It is also related to or classified as macrolide  . It is also related to or classified as enone  .


The molecule <smiles>CCC(C)CC([O-])=O</smiles> <smiles>CCC(C)CC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-methylvaleric acid, resulting from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as short-chain fatty acid anion  .   It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as branched-chain saturated fatty acid anion , methyl-branched fatty acid anion .


The molecule <smiles>C=1(C(CC[C@@H](C1C)O)(C)C)/C=C/C(=C/C=C/C(=C/C(O)=O)/C)/C</smiles> <smiles>C=1(C(CC[C@@H](C1C)O)(C)C)/C=C/C(=C/C=C/C(=C/C(O)=O)/C)/C</smiles> is an all-trans-4-hydroxyretinoic acid in which the 4-hydroxy group has S-configuration. It has the role of human xenobiotic metabolite . It is a conjugate acid of (S)-all-trans-4-hydroxyretinoate . It is also related to or classified as all-trans-4-hydroxyretinoic acid  .


The molecule <smiles>CC[C@@H](C)C(O)=O</smiles> <smiles>CC[C@@H](C)C(O)=O</smiles> is the (R)-enantiomer of 2-methylbutanoic acid. It is also related to or classified as 2-methylbutyric acid  .


The molecule <smiles>CCOP(=S)(OCC)SCSP(=S)(OCC)OCC</smiles> <smiles>CCOP(=S)(OCC)SCSP(=S)(OCC)OCC</smiles> is an organic thiophosphate that is S,S'-methanediyl bis[dihydrogen (phosphorodithioate)] in which all the hydroxy groups have been converted to their corresponding ethyl esters respectively. Ethion is an organophosphate insecticide with inhibitory activity towards the enzyme acetylcholinesterase ( EC 3.1.1.7). It has the role of acaricide . It has the role of insecticide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of environmental contaminant . It is also related to or classified as organic thiophosphate .


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


The molecule <smiles>P(OC[C@@H](OC\C=C(\CC/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C)COC\C=C(\CC/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C)(=O)(OCCN)O</smiles> <smiles>P(OC[C@@H](OC\C=C(\CC/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C)COC\C=C(\CC/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C)(=O)(OCCN)O</smiles> is A dialkylglycerophosphoethanolamine in which both alkyl groups are specified as geranylgeranyl. It has the role of Escherichia coli metabolite . It is also related to or classified as isoprenoid  . It is also related to or classified as dialkylglycerophosphoethanolamine , olefinic phospholipid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCC1=CC=CC=C1</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCC1=CC=CC=C1</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(hexacosanoylamino)-8-oxo-8-[(6-phenylhexyl)amino]octyl moiety at O-1. It has the role of epitope . It is also related to or classified as alpha-galactosylsphingamide .


The molecule <smiles>COP(=O)(OC)O\C(C)=C\C(=O)N(C)C</smiles> <smiles>COP(=O)(OC)O\C(C)=C\C(=O)N(C)C</smiles> is dicrotophos. It has the role of acaricide . It has the role of agrochemical . It has the role of avicide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as dialkyl phosphate , organophosphate insecticide .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@@H](CC)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@@H](CC)C(C)C</smiles> is A 3beta-sterol that consists of 3beta-hydroxystigmastane having double bonds at the 5,6- and 22,23-positions. It has the role of plant metabolite .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as stigmastane sterol , phytosterols .


The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@@]2([H])C[C@@H](O)CC[C@]12C</smiles> <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@@]2([H])C[C@@H](O)CC[C@]12C</smiles> is A 3beta-hydroxy steroid that is epiandrosterone carrying a hydroxy group at the 7beta position. It is an endogenous androgen metabolite that has been shown to exert neuroprotective effects. It has the role of androgen . It has the role of estrogen receptor antagonist . It has the role of neuroprotective agent . It has the role of human metabolite . Its functional parent is epiandrosterone . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 7beta-hydroxy steroid  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>CCOP(=S)(OCC)SCCSCC</smiles> <smiles>CCOP(=S)(OCC)SCCSCC</smiles> is an organic thiophosphate that is the diethyl ester of S-[2-(ethylsulfanyl)ethyl] dihydrogen phosphorodithioate. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCC1=CC=CC=C1</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCC1=CC=CC=C1</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(icosanoylamino)-8-oxo-8-[(6-phenylhexyl)amino]octyl moiety at O-1. It has the role of epitope . It is also related to or classified as alpha-galactosylsphingamide .


The molecule <smiles>[NH3+]C(CC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+]C(CC([O-])=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of aspartic acid. It has the role of fundamental metabolite . It is a conjugate acid of aspartate(2-) . It is also related to or classified as aspartate .


The molecule <smiles>CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCC1=CCCC=C1</smiles> <smiles>CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCC1=CCCC=C1</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(octanoylamino)-8-oxo-8-[(6-phenylbutyl)amino]octyl moiety at O-1. It has the role of epitope . It is also related to or classified as alpha-galactosylsphingamide .


The molecule <smiles>[H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(N)=O</smiles> <smiles>[H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(N)=O</smiles> is dianion of 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O(C(C)(C)C)C(=O)N[C@@](C)(C(O)=O)C#N</smiles> <smiles>O(C(C)(C)C)C(=O)N[C@@](C)(C(O)=O)C#N</smiles> is Boc-alpha-cyano-L-alanine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl</smiles> <smiles>CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylic acid with the amino group of 1-[4-(4-methylphenoxy)phenyl]methylamine. It has the role of agrochemical . It has the role of antifungal agent . It has the role of mitochondrial NADH:ubiquinone reductase inhibitor . It has the role of EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor .   It is also related to or classified as organochlorine compound  . It is also related to or classified as pyrazole insecticide , aromatic ether , aromatic amide .


The molecule <smiles>[C@]123[C@]4([C@@]([C@@H]5[C@H](C(C)=C)[C@H]([C@]4(OC1=O)[H])OC5=O)(O)C[C@]2(O3)[H])C</smiles> <smiles>[C@]123[C@]4([C@@]([C@@H]5[C@H](C(C)=C)[C@H]([C@]4(OC1=O)[H])OC5=O)(O)C[C@]2(O3)[H])C</smiles> is A picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. It has the role of serotonergic antagonist . It has the role of GABA antagonist . It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as gamma-lactone  . It is also related to or classified as picrotoxane sesquiterpenoid , organic heteropentacyclic compound .


The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[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](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[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](O)[C@H]1O</smiles> is A galactotriose that is beta-D-galactopyranose in which the hydroxy groups at positions 3 and 6 have been converted to the corresponding beta-D-galactopyranosyl derivatives. It is also related to or classified as galactotriose .


The molecule <smiles>[C@]123[C@]4([C@@]([C@@H]5[C@H](C(O)(C)C)[C@H]([C@]4(OC1=O)[H])OC5=O)(O)C[C@]2(O3)[H])C</smiles> <smiles>[C@]123[C@]4([C@@]([C@@H]5[C@H](C(O)(C)C)[C@H]([C@]4(OC1=O)[H])OC5=O)(O)C[C@]2(O3)[H])C</smiles> is an organic heteropentacyclic compound that is picrotoxinin in which the olefinic double bond has undergone addition of water to give the corresponding tertiary alcohol. It is the less toxic component of picrotoxin, lacking GABA activity. It has the role of plant metabolite . Its functional parent is picrotoxinin .  It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as gamma-lactone  . It is also related to or classified as picrotoxane sesquiterpenoid , organic heteropentacyclic compound .


The molecule <smiles>CCSCCS</smiles> <smiles>CCSCCS</smiles> is 2-(ethylsulfanyl)ethanethiol.  It is also related to or classified as alkanethiol  . It is also related to or classified as aliphatic sulfide .


The molecule <smiles>NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (R)-NADHX; major species at pH 7.3. Its functional parent is NADH(2-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C(O)=O)CCC(=O)O)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)N[C@H](C(O)=O)CCC(=O)O)=C\CCCCCCCC</smiles> is A fatty amide resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-glutamic acid. Its functional parent is oleic acid . It is a conjugate acid of N-oleoyl-L-glutamate(2-) . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid  . It is also related to or classified as N-acyl-L-glutamic acid .


The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C</smiles> is Naringerin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>Nc1ncccn1</smiles> <smiles>Nc1ncccn1</smiles> is an  aminopyrimidine carrying an amino group at position 2. It is also related to or classified as aminopyrimidine .


The molecule <smiles>CC(C)(C)c1ccc(CSc2cnn(c(=O)c2Cl)C(C)(C)C)cc1</smiles> <smiles>CC(C)(C)c1ccc(CSc2cnn(c(=O)c2Cl)C(C)(C)C)cc1</smiles> is pyridaben. It has the role of mitochondrial NADH:ubiquinone reductase inhibitor . It is also related to or classified as organochlorine insecticide , pyridazinone , organochlorine acaricide .


The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C(O)=O)[C@H](CC)C)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)N[C@H](C(O)=O)[C@H](CC)C)=C\CCCCCCCC</smiles> is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-isoleucine. Its functional parent is oleic acid . It is a conjugate acid of N-oleoyl-L-isoleucinate . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid  . It is also related to or classified as L-isoleucine derivative .


The molecule <smiles>COC1=CC2=C(NC=C2CCN)C=C1</smiles> <smiles>COC1=CC2=C(NC=C2CCN)C=C1</smiles> is A member of the class of tryptamines that is the methyl ether derivative of serotonin. It has the role of 5-hydroxytryptamine 2B receptor agonist . It has the role of 5-hydroxytryptamine 2C receptor agonist . It has the role of 5-hydroxytryptamine 2A receptor agonist . It has the role of antioxidant . It has the role of serotonergic agonist . It has the role of neuroprotective agent . It has the role of radiation protective agent . It has the role of mouse metabolite . It has the role of cardioprotective agent . It has the role of human metabolite . Its functional parent is serotonin . It is also related to or classified as tryptamines , aromatic ether , primary amino compound .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP([O-])([O-])=O)[C@@]1(C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP([O-])([O-])=O)[C@@]1(C)CC\C=C(/C)CCC=C(C)C</smiles> is A double charged organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of presqualene monophosphate. Major species at pH 7.3. Its functional parent is presqualene alcohol . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NC1=CC=C(CCCCC)C=C1</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NC1=CC=C(CCCCC)C=C1</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(hexacosanoylamino)-8-oxo-8-[(4-pentylphenyl)amino]octyl moiety at O-1. It has the role of epitope . It is also related to or classified as alpha-galactosylsphingamide .


The molecule <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O</smiles> <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O</smiles> is A member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 have beta- and alpha- configuration respectively. It is a conjugate acid of alpha-muricholate . It is also related to or classified as muricholic acids  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 6beta-hydroxy steroid .


The molecule <smiles>COc1ccc(cc1NNC(=O)OC(C)C)-c1ccccc1</smiles> <smiles>COc1ccc(cc1NNC(=O)OC(C)C)-c1ccccc1</smiles> is A carboxylic ester obtained by formal condensation of 2-(4-methoxy[1,1'-biphenyl]-3-yl)hydrazinecarboxylic acid with 2-propanol. It has the role of acaricide . Its functional parent is carbazic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C(CCCCCCC/C=C\[C@@H](/C=C\C/C=C\CC)OO)(=O)O</smiles> <smiles>C(CCCCCCC/C=C\[C@@H](/C=C\C/C=C\CC)OO)(=O)O</smiles> is A hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 11 of (9Z,12Z,15Z)-octadecatrienoic acid by a hydroperoxy group (the 11S-stereoisomer). Its functional parent is alpha-linolenic acid . It is a conjugate acid of (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoate . It is also related to or classified as hydroperoxyoctadecatrienoic acid .


The molecule <smiles>CCCSP(=O)(OCC)SCCC</smiles> <smiles>CCCSP(=O)(OCC)SCCC</smiles> is ethoprophos. It has the role of agrochemical . It has the role of antinematodal drug . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>NC(C[NH3+])C([O-])=O</smiles> <smiles>NC(C[NH3+])C([O-])=O</smiles> is an amino acid zwitterion of 3-aminoalanine where the 3-amino group is protonated. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(O)=O)CC(C)C)=O</smiles> <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(O)=O)CC(C)C)=O</smiles> is an L-leucine derivative resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-leucine. Its functional parent is arachidonic acid . It is a conjugate acid of N-arachidonoyl-L-leucinate . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid  . It is also related to or classified as L-leucine derivative .


The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CC(O)CCC(CC)C)O)C(=O)O</smiles> <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CC(O)CCC(CC)C)O)C(=O)O</smiles> is Squalestatin W1. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[C@@H](CC(C)=O)(C(=O)O)N</smiles> <smiles>[C@@H](CC(C)=O)(C(=O)O)N</smiles> is A D-alanine derivative in which one of the methyl hydrogens of D-alanine has been replaced by an acetyl group. It is also related to or classified as 2-amino-4-oxopentanoic acid  . It is also related to or classified as D-alanine derivative .


The molecule <smiles>CC(O)C1=NC2=CC=CC=C2C(=O)N1</smiles> <smiles>CC(O)C1=NC2=CC=CC=C2C(=O)N1</smiles> is A quinazolin-4-one where the hydrogen atom in position 2 is substituted with a 1-hydroxyethyl group. It is a natural yellow pigment found in many filamentous fungi, including the Aspergillus, Penicillium and Fusarium genera. It has the role of biological pigment . It has the role of marine metabolite . It has the role of Aspergillus metabolite .   It is also related to or classified as secondary alcohol  . It is also related to or classified as cyclic amide , secondary amide , quinazoline alkaloid , quinazolines .


The molecule <smiles>O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O</smiles> is dianion of 1D-myo-inositol 4-phosphate. It has the role of human metabolite . It is also related to or classified as myo-inositol phosphate(2-) , inositol phosphate oxoanion .


The molecule <smiles>CC(=O)CC([NH3+])C([O-])=O</smiles> <smiles>CC(=O)CC([NH3+])C([O-])=O</smiles> is zwitterionic form of 2-amino-4-oxopentanoic acid having an anionic carboxy group and a protonated amino group. Its functional parent is valerate . It is also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>COC1=CC=C2NC=C(CC[NH3+])C2=C1</smiles> <smiles>COC1=CC=C2NC=C(CC[NH3+])C2=C1</smiles> is A primary ammonium ion that is the conjugate acid of 5-methoxytryptamine obtained by the protonation of the primary amino group. Major microspecies at pH 7.3. It is a conjugate acid of 5-methoxytryptamine . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>P([C@H](NC(=O)C)C)(O)(=O)O</smiles> <smiles>P([C@H](NC(=O)C)C)(O)(=O)O</smiles> is A member of the class of acetamides obtained by formal condensation of acetic acid with the amino group of (S)-(1-aminoethyl)phosphonic acid. Its functional parent is (S)-(1-aminoethyl)phosphonic acid . It is a conjugate acid of [(S)-1-acetamidoethyl]phosphonate(1-) . It is also related to or classified as acetamides , phosphonic acids .


The molecule <smiles>CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1</smiles> <smiles>CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1</smiles> is A monocarboxylic acid that is a 2-fluoro-[1,1'-biphenyl-4-yl] moiety linked to C-2 of propionic acid. A non-steroidal anti-inflammatory, analgesic and antipyretic, it is used as a pre-operative anti-miotic as well as orally for arthritis or dental pain. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . Its functional parent is propionic acid . It is also related to or classified as monocarboxylic acid , fluorobiphenyl .


The molecule <smiles>P([C@H](N)C)(O)(=O)O</smiles> <smiles>P([C@H](N)C)(O)(=O)O</smiles> is A primary amino compound that is phosphonic acid having a 1-aminoethyl group attached to the phosphorus. Its functional parent is phosphonic acid . It is a conjugate acid of (S)-(1-aminoethyl)phosphonate . It is also related to or classified as phosphonic acids , primary amino compound .


The molecule <smiles>CCSCCSP(=O)(OC)OC</smiles> <smiles>CCSCCSP(=O)(OC)OC</smiles> is demeton-S-methyl. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 2-(ethylsulfanyl)ethanethiol . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>C12=C(N=C(NC1=O)N)NC=N2</smiles> <smiles>C12=C(N=C(NC1=O)N)NC=N2</smiles> is A 2-aminopurine carrying a 6-oxo substituent. 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 has the role of algal metabolite . It is also related to or classified as 2-aminopurines  .  It is also related to or classified as purine nucleobase  . It is also related to or classified as oxopurine .


The molecule <smiles>NC1=C2N=CN([C@@H]3O[C@](F)(COS(N)(=O)=O)[C@@H](O)[C@H]3O)C2=NC=N1</smiles> <smiles>NC1=C2N=CN([C@@H]3O[C@](F)(COS(N)(=O)=O)[C@@H](O)[C@H]3O)C2=NC=N1</smiles> is A nucleoside antibiotic that is 5'-O-sulfamoyladenosine in which the hydrogen atom at position 4' is replaced by a fluorine atom. It is a natural product synthesized by several Streptomyces species. It exhibits broad spectrum antibacterial activity, and also has a strong effect against Trypanosoma brucei, the protozoan parasite responsible for the African sleeping sickness. It has the role of nucleoside antibiotic . It has the role of antibacterial agent . It has the role of trypanocidal drug . It has the role of protein synthesis inhibitor . It has the role of bacterial metabolite . Its functional parent is adenosine . It is also related to or classified as 6-aminopurines  .  It is also related to or classified as diol  . It is also related to or classified as organofluorine compound  . It is also related to or classified as adenosines , sulfamate ester .


The molecule <smiles>O(c1ccccc1)c1ccccc1</smiles> <smiles>O(c1ccccc1)c1ccccc1</smiles> is an aromatic ether in which the oxygen is attached to two phenyl substituents. It has been found in muscat grapes and vanilla. It has the role of plant metabolite . It is also related to or classified as aromatic ether .


The molecule <smiles>CC1=CCOC(C1)C=C(C)C</smiles> is a member of the class of pyrans that is 3,6-dihydro-2H-pyran which is substituted at positions 2 and 4 by a 2-methylprop-1-en-1-yl group and a methyl group, respectively. It has a role as a plant metabolite, a flavouring agent and an animal metabolite. It is a member of pyrans, an olefinic compound and a monoterpenoid. It derives from a nerol.


The molecule <smiles>Oc1nc(O)c2[n-]c(O)nc2n1</smiles> <smiles>Oc1nc(O)c2[n-]c(O)nc2n1</smiles> is 2,6,8-trihydroxypurin-7-ide. It is a conjugate acid of 2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide . It is also related to or classified as urate(1-) .


The molecule <smiles>OC=1C(=C(CCCCCCCCC/C=C\CCCCCC)C=CC1)C(O)=O</smiles> <smiles>OC=1C(=C(CCCCCCCCC/C=C\CCCCCC)C=CC1)C(O)=O</smiles> is Ginkgolic Acid C17-1. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2NC(C)=O)[C@@H]1O</smiles> is tetracation of N(2')-acetylgentamycin C1a. It is a conjugate acid of N(2')-acetylgentamycin C1a . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCC/C=C\\C[C@@H]([C@H](C/C=C\\C/C=C\\CCCC(=O)O)O)O</smiles> is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid in which the two stereocentres at positions 11 and 12 both have S-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid.


The molecule <smiles>O([C@@]1([C@@]2([C@](O)([C@H](O)C1)C=CO[C@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)[H])C)C(=O)C</smiles> <smiles>O([C@@]1([C@@]2([C@](O)([C@H](O)C1)C=CO[C@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)[H])C)C(=O)C</smiles> is 8-O-Acetylharpagide. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>CCN1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>CCN1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7S,8R)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C\C(C)=C\C(O)=O</smiles> <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C\C(C)=C\C(O)=O</smiles> is the 11-cis-isomer of retinoic acid. It is a conjugate acid of 11-cis-retinoate . It is also related to or classified as retinoic acid  .


The molecule <smiles>CC(C)C[C@H](NC(=O)OCc1ccccc1)C([O-])=O</smiles> <smiles>CC(C)C[C@H](NC(=O)OCc1ccccc1)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-benzyloxycarbonyl-L-leucine. It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>C1=C(NC=N1)CCC(=O)[O-]</smiles> is an imidazolyl carboxylic acid anion that is the conjugate base of dihydrourocanic acid, obtained by deprotonation of the carboxy group. It derives from a propionate. It is a conjugate base of a dihydrourocanic acid.


The molecule <smiles>Nc1c(\N=N\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>Nc1c(\N=N\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is the organosulfonate oxoanion that is the tetraanionic form of the azo dye remazole black-GR. It has the role of dye . It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as sulfone  . It is also related to or classified as bis(azo) compound .


The molecule <smiles>CC(C)N(C[C@@H]1[C@@H]([C@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C</smiles> <smiles>CC(C)N(C[C@@H]1[C@@H]([C@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C</smiles> is 2-(dimethylamino)-N-[[(2S,3S,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(O)=O</smiles> is an L-tyrosine derivative having an N(alpha)-acetyl substituent and a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring. Its functional parent is arsanilic acid . It is also related to or classified as L-tyrosine derivative , monoazo compound .


The molecule <smiles>[H][C@@]1(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C2=CC3=C(N2)C=CC=C3OC)C(=O)CO)CCNC1=O</smiles> <smiles>[H][C@@]1(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C2=CC3=C(N2)C=CC=C3OC)C(=O)CO)CCNC1=O</smiles> is A primary alcohol resulting from the cleavage of the phosphate group of the prodrug PF-07304814. It is an inhibitor of SARS-CoV-1 and -2 main protease (3CLpro) and exhibits potent in vitro antiviral activity. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It has the role of drug metabolite . It is also related to or classified as secondary carboxamide  . It is also related to or classified as primary alcohol  .    It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as L-leucine derivative , aromatic ether , indolecarboxamide .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)[O-])[NH3+])OS(=O)(=O)[O-]</smiles> is an L-alpha-amino acid anion that is the conjugate base of O(4')-sulfo-L-tyrosine; major species ar pH 7.3. It has a role as a human metabolite. It is a conjugate base of an O(4')-sulfo-L-tyrosine.


The molecule <smiles>C/C=C/[C@H](O)[C@@H](O)/C=C/C1=CC=CC(O)=C1C=O</smiles> <smiles>C/C=C/[C@H](O)[C@@H](O)/C=C/C1=CC=CC(O)=C1C=O</smiles> is A benzaldehyde that is salicylaldehyde which is substituted at position 6 by a (3S,4S,5E)-3,4-dihydroxyhepta-1,5-dien-1-yl group. It is an epimer of pyriculol with stronger phytotoxic activity. It has the role of fungal metabolite . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as secondary allylic alcohol  .   It is also related to or classified as phenols  . It is also related to or classified as benzaldehydes , triol , heptaketide .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(O[C@]([C@H]([C@H](C)O)NC(=O)C)([H])[C@@H](NC(C)=O)[C@@H](O)C3)C(=O)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@]7(O[C@]([C@H]([C@H](C)O)NC(=O)C)([H])[C@@H](NC(C)=O)[C@@H](O)C7)C(=O)O)O)O)O)O)O)O)NC(=O)C)O)O[C@@H]8[C@H](C(O[C@@H]([C@@H]8O)CO)O)NC(=O)C</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(O[C@]([C@H]([C@H](C)O)NC(=O)C)([H])[C@@H](NC(C)=O)[C@@H](O)C3)C(=O)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@]7(O[C@]([C@H]([C@H](C)O)NC(=O)C)([H])[C@@H](NC(C)=O)[C@@H](O)C7)C(=O)O)O)O)O)O)O)O)NC(=O)C)O)O[C@@H]8[C@H](C(O[C@@H]([C@@H]8O)CO)O)NC(=O)C</smiles> is an amino octasaccharide consisting of two beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine disaccharide units linked beta(1->3), to each galactosyl residue of which is linked beta(1->6) a pseudaminyl-(2->6)-D-glucosyl branch. The molecule represents two of the repeat units of the exopolysaccharide of the the Gram negative pathogen Acinetobacter baumannii strain 54149, of which the majority of the repeat units contain the aforementioned linked pseudaminic acid moiety (PMID:29965749). It is also related to or classified as amino octasaccharide .


The molecule <smiles>O[C@@]12C([C@@](O)(C[C@H]1O)C)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)OC=C2</smiles> <smiles>O[C@@]12C([C@@](O)(C[C@H]1O)C)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)OC=C2</smiles> is Harpagide. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)O</smiles> is a monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves. It has a role as an antiinfective agent, an antifungal agent, a keratolytic drug, an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor, a plant metabolite, an algal metabolite and a plant hormone. It is a conjugate acid of a salicylate.


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CN=CC=C4</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CN=CC=C4</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=C(CC(O)C(O)(C)C)C=CC7C6C5)C)C)O2</smiles> <smiles>O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=C(CC(O)C(O)(C)C)C=CC7C6C5)C)C)O2</smiles> is TC-705B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O</smiles> is the all-cis-isomer of a C22 polyunsaturated fatty acid having four double bonds in the 7-, 10-, 13- and 16-positions. One of the most abundant fatty acids in the early human brain. It has a role as a human metabolite and an algal metabolite. It is a docosatetraenoic acid and an omega-6 fatty acid. It is a conjugate acid of an all-cis-docosa-7,10,13,16-tetraenoate.


The molecule <smiles>O(C(=O)CCCCCCCCC(O)=O)C</smiles> <smiles>O(C(=O)CCCCCCCCC(O)=O)C</smiles> is Sebacic acid monomethyl ester. It is also related to or classified as medium-chain fatty acid  .


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


The molecule <smiles>C[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(CC3)=C[C@H](CC4)OC(CC)=O)[H])[H])[H])(CC[C@@H]2OC(CC)=O)[H]</smiles> <smiles>C[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(CC3)=C[C@H](CC4)OC(CC)=O)[H])[H])[H])(CC[C@@H]2OC(CC)=O)[H]</smiles> is A steroid ester resulting from the formal condensation of the carboxy group of propanoic acid with the 3beta and 17beta hydroxy groups of bolandiol. Its functional parent is bolandiol .   It is also related to or classified as diester  . It is also related to or classified as steroid ester , anabolic androgenic steroid .


The molecule <smiles>NS(=O)(=O)N</smiles> is the simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to two amino groups and by double bonds to two oxygen atoms.


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)[NH2+]CCc2cc(O)c(O)cc12</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)[NH2+]CCc2cc(O)c(O)cc12</smiles> is the ammonium ion resulting from addition of a proton to the nitrogen of deacetylisoipecoside. It is a conjugate acid of deacetylisoipecoside . It is also related to or classified as organic anion , ammonium ion derivative .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@H](CCC(C)C)O</smiles> is an oxysterol that is the 22S-hydroxy derivative of cholesterol. It is a 22-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.


The molecule <smiles>[Na+].[Na+].[Na+].[Na+].Nc1c(\N=N\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].[Na+].[Na+].Nc1c(\N=N\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is A bis(azo) compound with two aryldiazenyl moieties placed at positions 2 and 7 of a multi-substituted naphthalene. It has the role of dye . It is also related to or classified as sulfone  . It is also related to or classified as organic sodium salt , bis(azo) compound .


The molecule <smiles>[O-]C(=O)CCCCCCCCCCC([O-])=O</smiles> <smiles>[O-]C(=O)CCCCCCCCCCC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of  dodecanedioic acid; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as saturated dicarboxylic acid dianion(2-)  .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of uridine 2'-phosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as ribonucleoside 2'-monophosphate(2-)  . It is also related to or classified as organophosphate oxoanion .


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


The molecule <smiles>S(C(CC(O)=O)C(O)=O)C[C@H](N)C(O)=O</smiles> <smiles>S(C(CC(O)=O)C(O)=O)C[C@H](N)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 the role of Maillard reaction product . It has the role of human metabolite . It is also related to or classified as tricarboxylic acid , L-cysteine thioether .


The molecule <smiles>CCCCCCCC(=O)C(=O)O</smiles> is a nine-carbon straight-chain 2-oxo monocarboxylic acid. It derives from a nonanoic acid. It is a conjugate acid of a 2-oxononanoate.


The molecule <smiles>O=C1N([C@H]([C@H](C1)C(OC)=O)C=2C=CC=NC2)C</smiles> <smiles>O=C1N([C@H]([C@H](C1)C(OC)=O)C=2C=CC=NC2)C</smiles> is Rac-trans-4-cotininecarboxylic acid methyl ester. It is also related to or classified as pyridines , pyrrolidines .


The molecule <smiles>[H][C@@]12CC[C@@]([H])(C1)N1C(=O)C3=C(O)C(=O)C(=CN3C[C@@]1([H])O2)C(=O)NCC1=C(F)C=C(F)C=C1F</smiles> <smiles>[H][C@@]12CC[C@@]([H])(C1)N1C(=O)C3=C(O)C(=O)C(=CN3C[C@@]1([H])O2)C(=O)NCC1=C(F)C=C(F)C=C1F</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2R,5S,13aR)-8-hydroxy-7,9-dioxo-2,3,4,5,7,9,13,13a-octahydro-2,5-methanopyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazepine-10-carboxylic acid with the amino group of 2,4,6-trifluorobenzylamine. It is a second-generation integrase strand transfer inhibitor (INSTI) and used (as its sodium salt) for the treatment of HIV-1. It has the role of HIV-1 integrase inhibitor . It is a conjugate acid of bictegravir(1-) . It is also related to or classified as secondary carboxamide  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organic heterotetracyclic compound , trifluorobenzene .


The molecule <smiles>CC(C)N(C[C@@H]1[C@@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3)C(=O)COC</smiles> <smiles>CC(C)N(C[C@@H]1[C@@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3)C(=O)COC</smiles> is N-[[(2S,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxy-N-propan-2-ylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[NH3+]C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>[NH3+]C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is conjugate base of 5-phospho-D-ribosylamine having an anionic phosphate and a cationic amino group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCC(C)(C)C1=CC(=C(C(=C1)OC)[C@H]2C=C([C@H]3C[C@@H]2C3(C)C)CO)OC</smiles> is a carbobicyclic compound that is bicyclo[3.1.1]hept-2-ene which is substituted by a hydroxymethyl group at position 2, a 2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl group at position 4, and two methyl groups at position 6 (the 1S,4S,5S stereoisomer). A highly selective and effective cannabinoid type-2 agonist and the enantiomer of HU-433. It has a role as a CB2 receptor agonist, an anti-inflammatory agent, a bone density conservation agent, an apoptosis inhibitor and an antihypertensive agent. It is a bridged compound, a carbobicyclic compound, an aromatic ether, a synthetic cannabinoid and a primary allylic alcohol.


The molecule <smiles>NC(=O)C[C@@H]([NH3+])C(O)=O</smiles> <smiles>NC(=O)C[C@@H]([NH3+])C(O)=O</smiles> is D-asparaginium. It is a conjugate acid of D-asparagine . It is also related to or classified as asparaginium  .


The molecule <smiles>Cl[C@@]12C(=O)C3=C(O)C4=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)CC=C(CCC(C(C4)=C)O)C)=O</smiles> <smiles>Cl[C@@]12C(=O)C3=C(O)C4=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)CC=C(CCC(C(C4)=C)O)C)=O</smiles> is 16-dechloro-16-hydroxynapyradiomycin C2. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[C@H]1(O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H](C(O)=O)CO</smiles> <smiles>[C@H]1(O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H](C(O)=O)CO</smiles> is 2-(beta-D-mannosyl)-D-glyceric acid. Its functional parent is beta-D-mannose . It is also related to or classified as D-mannosyl-D-glyceric acid .


The molecule <smiles>C(=O)([C@@H](N)[C@H](O)C)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@H](O)C</smiles> <smiles>C(=O)([C@@H](N)[C@H](O)C)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@H](O)C</smiles> is A tripeptide composed of three L-threonine units joined by peptide linkages. Its functional parent is L-threonine . It is also related to or classified as tripeptide  .


The molecule <smiles>CC1=NN(C(C1)(C(F)(F)F)O)C(=O)C2=NN3C(=CC(=NC3=C2)C4=CC=CC=C4)C(F)(F)F</smiles> is a member of the class of pyrazolopyrimidines that is the amide obtained from formal condensation of the carboxy group of 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid with the endocyclic amino group of 3-methyl-5-(trifluoromethyl)-4,5-dihydropyrazol-5-ol. It is an organofluorine compound, an aromatic amide, a tertiary alcohol, a pyrazolopyrimidine and a member of pyrazoles.


The molecule <smiles>[Na+].[Na+].N[C@@H](Cc1ccc([O-])cc1)C([O-])=O</smiles> <smiles>[Na+].[Na+].N[C@@H](Cc1ccc([O-])cc1)C([O-])=O</smiles> is the disodium salt of L-tyrosine. It is also related to or classified as organic sodium salt .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)C(O)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)C(O)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an amino tetrasaccharide comprising a chain of 3-O-sulfo-beta-D-glucuronic acid, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (1->3), (1->4) and (1->2). It is also related to or classified as glucosamine oligosaccharide , oligosaccharide sulfate , amino tetrasaccharide .


The molecule <smiles>[H][C@@]12CC[C@@]([H])(C1)N1C(=O)C3=C([O-])C(=O)C(=CN3C[C@@]1([H])O2)C(=O)NCC1=C(F)C=C(F)C=C1F</smiles> <smiles>[H][C@@]12CC[C@@]([H])(C1)N1C(=O)C3=C([O-])C(=O)C(=CN3C[C@@]1([H])O2)C(=O)NCC1=C(F)C=C(F)C=C1F</smiles> is an organic anion that is the conjugate base of bictegravir, obtained by deptotonation of the 8-hydroxy group. It is also related to or classified as organic anion .