The molecule <smiles>[H]C(CC=C([H])CC=C([H])C=C([H])CCCCC(O)=O)=CCCCCC</smiles> <smiles>[H]C(CC=C([H])CC=C([H])C=C([H])CCCCC(O)=O)=CCCCCC</smiles> is any icosatetraenoic acid with the double bonds at positions 6, 8, 11 and 14. It is also related to or classified as icosatetraenoic acid  .


The molecule <smiles>O=C(NCCCC([O-])=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>O=C(NCCCC([O-])=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of N-linoleoyl-gamma-aminobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-gamma-aminobutyrate  .


The molecule <smiles>[H][C@]12CC(=O)[C@@]34[C@H](O)C[C@@H](C[C@@]3([H])[C@]1(C)CCC[C@@]2(C)COC(C)=O)C(=C)[C@H]4O</smiles> <smiles>[H][C@]12CC(=O)[C@@]34[C@H](O)C[C@@H](C[C@@]3([H])[C@]1(C)CCC[C@@]2(C)COC(C)=O)C(=C)[C@H]4O</smiles> is Eriocatisin A. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a member of lipid As. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate(2-).


The molecule <smiles>[H][C@@]12COC=C[C@@]1([H])C[C@]1([H])N(CC[C@]11CNc3ccccc13)C2</smiles> <smiles>[H][C@@]12COC=C[C@@]1([H])C[C@]1([H])N(CC[C@]11CNc3ccccc13)C2</smiles> is formosanan. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .


The molecule <smiles>O=C(NCCCN=[N+]=[N-])CCCC(ON1C(CCC1=O)=O)=O</smiles> <smiles>O=C(NCCCN=[N+]=[N-])CCCC(ON1C(CCC1=O)=O)=O</smiles> is an N-hydroxysuccinimide ester derived from  5-(3-azidopropylamino)-5-oxopentanoic acid. Its functional parent is 5-(3-azidopropylamino)-5-oxopentanoic acid . It is also related to or classified as N-hydroxysuccinimide ester  .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)N</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-4-amino-4,6-dideoxy-N-acetyl-alpha-D-glucosamine. It is a conjugate base of an UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(1-).


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


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)O)O)O)O</smiles> is alpha-Neup5Ac-(2->6)-D-Galp in which the anomeric configuration of the reducing-end D-galactose residue is beta. It has a role as an epitope.


The molecule <smiles>O1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2C(O)=O)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]1CO</smiles> <smiles>O1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2C(O)=O)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]1CO</smiles> is an amino trisaccharide consisting of beta-D-glucopyranuronic acid, 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-glucopyranuronic acid residues joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]45C[C@@]([H])([C@@]1([H])COC4=Nc1c(OC)cc(OC)c(OC)c51)[N+]3([O-])C\C2=C/COC</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]45C[C@@]([H])([C@@]1([H])COC4=Nc1c(OC)cc(OC)c(OC)c51)[N+]3([O-])C\C2=C/COC</smiles> is gardneramine-N(4)-oxide. It has the role of metabolite . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as tropane alkaloid .


The molecule <smiles>CC(C)(C)NCC(=O)NC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C</smiles> is tetracycline in which the hydroxy group at position 5 and the methyl group at position 6 are replaced by hydrogen, and with a dimethylamino substituent and an (N-tert-butylglycyl)amino substituent at positions 7 and 9, respectively. A glycylcycline antibiotic, it has activity against a broad range of Gram-positive and Gram-negative bacteria, including tetracycline-resistant organisms. It is used for the intravenous treatment of complicated skin and skin structure infections caused by susceptible organisms. It has a role as an antibacterial drug. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone. It is a conjugate base of a tigecycline(1+).


The molecule <smiles>COP(O)(=O)OCCNC(=N)NP(O)(O)=O</smiles> <smiles>COP(O)(=O)OCCNC(=N)NP(O)(O)=O</smiles> is N'-phosphoguanidinoethyl methyl hydrogen phosphate. It is a conjugate acid of N'-phosphonatoguanidinoethyl methyl phosphate(2-) . It is also related to or classified as guanidinoethyl methyl phosphates .


The molecule <smiles>[H]C(=O)[C@@H](CO)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]6O)[C@@H](OC)[C@H]5O)[C@@H](OC)[C@H]4O)[C@@H](OC)[C@H]3O)[C@@H](OC)[C@H]2O)[C@@H](OC)[C@H]1O</smiles> <smiles>[H]C(=O)[C@@H](CO)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]6O)[C@@H](OC)[C@H]5O)[C@@H](OC)[C@H]4O)[C@@H](OC)[C@H]3O)[C@@H](OC)[C@H]2O)[C@@H](OC)[C@H]1O</smiles> is A linear hexasaccharide derivative consisting of six 3-O-methyl-alpha-L-rhamnose residues linked sequentially (1->4), with the residue at the reducing end linked glycosidically to the 2-oxygen of L-glyceraldehyde. It is also related to or classified as hexasaccharide derivative .


The molecule <smiles>O=C(N[C@@H](C)C([O-])=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>O=C(N[C@@H](C)C([O-])=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-linoleoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-alaninate(1-)  . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>CN(CC1=CC=CS1)C(=O)C=CC2=CC=CC=C2[N+](=O)[O-]</smiles> <smiles>CN(CC1=CC=CS1)C(=O)C=CC2=CC=CC=C2[N+](=O)[O-]</smiles> is N-methyl-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)-2-propenamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C[C@@H]([C@@H]([C@H]1[C@H]([C@H](C[C@](O1)(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@H]6[C@H]([C@H](OC([C@@H]6NC(=O)C)O)CO)O)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@]8(C[C@@H]([C@@H]([C@@H](O8)[C@H]([C@H](C)O)NC(=O)C)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O)O)O)O)O)O)NC(=O)C)NC(=O)C)O</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).


The molecule <smiles>[H]C(Cl)(Br)C(F)(F)F</smiles> <smiles>[H]C(Cl)(Br)C(F)(F)F</smiles> is A haloalkane comprising ethane having three flouro substituents at the 1-position as well as bromo- and chloro substituents at the 2-position. It has the role of inhalation anaesthetic .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organobromine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as haloalkane .


The molecule <smiles>COc1cc(CC=C)c(OC)c(OC)c1OC</smiles> <smiles>COc1cc(CC=C)c(OC)c(OC)c1OC</smiles> is allyltetramethoxybenzene. It has the role of metabolite . It is also related to or classified as benzenetriol .


The molecule <smiles>[H][C@@]1(CCCO1)C1=C(N2C(=O)C(C(C)O)[C@@]2([H])S1)C(O)=O</smiles> <smiles>[H][C@@]1(CCCO1)C1=C(N2C(=O)C(C(C)O)[C@@]2([H])S1)C(O)=O</smiles> is faropenem.  It is also related to or classified as penems  . It is also related to or classified as oxolanes .


The molecule <smiles>COC(=O)C1=C(SC=C1C2=CC=CS2)NC(=O)CN3CCOCC3</smiles> <smiles>COC(=O)C1=C(SC=C1C2=CC=CS2)NC(=O)CN3CCOCC3</smiles> is 2-[[2-(4-morpholinyl)-1-oxoethyl]amino]-4-thiophen-2-yl-3-thiophenecarboxylic acid methyl ester. It is also related to or classified as amino acid amide .


The molecule <smiles>CC(C(=O)[O-])C(=O)[O-]</smiles> is a C4-dicarboxylate resulting from the removal of a proton from both carboxylic acid groups of methylmalonic acid. It has a role as a human metabolite. It derives from a malonate(2-). It is a conjugate base of a methylmalonate(1-).


The molecule <smiles>C1CC(C1)C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CC(C1)C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6R,7R,8S)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-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>C[C@]12CC[C@H](C([C@@H]1CC[C@@]3(C2=CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is oleana-9(11),12-diene substituted by an alpha-hydroxy group at position 3 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits anti-HBV activity. It has a role as a metabolite, an anti-HBV agent and a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.


The molecule <smiles>OC(=O)CCC(=O)C(O)=O</smiles> <smiles>OC(=O)CCC(=O)C(O)=O</smiles> is an oxo dicarboxylic acid that consists of glutaric acid bearing an oxo substituent at position 2. It is an intermediate metabolite in Krebs cycle. It has the role of fundamental metabolite . Its functional parent is glutaric acid . It is a conjugate acid of 2-oxoglutarate(1-) . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO</smiles> is (2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)[C@@]1(CC[C@]2([C@@H](CC[C@]([C@@H]2C1)(C)O)O)C)O</smiles> is a eudesmane sesquiterpenoid that is eudesmane carrying three hydroxy substituents at positions 1, 4 and 7. It has a role as a plant metabolite. It is a eudesmane sesquiterpenoid and a triol.


The molecule <smiles>O1[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosyl alditol consisting of beta-D-glucopyranose and D-glucitol residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is D-glucitol . It is also related to or classified as glycosyl alditol .


The molecule <smiles>C[C@@H](C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O</smiles> is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a (2S)-2-hydroxypropanamido group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is a benzenedicarboxamide, an organoiodine compound and a pentol.


The molecule <smiles>COc1c(O)c2CCCc3cc(O)c(OC)c4oc(c1OC)c2c34</smiles> <smiles>COc1c(O)c2CCCc3cc(O)c(OC)c4oc(c1OC)c2c34</smiles> is Bussealin E. It has the role of metabolite . It is also related to or classified as dibenzofurans .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is a dihydroxy-5beta-cholanic acid in which the two hydroxy groups are located at positions 3beta and 12alpha. The 3beta-hydroxy epimer of deoxycholic acid. It has a role as a human metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid and a 3beta-hydroxy steroid. It is a conjugate acid of a 3beta,12alpha-dihydroxy-5beta-cholan-24-oate.


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCC2=CC=C(C=C2)F)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-fluorophenyl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.


The molecule <smiles>S(OC[C@H]1O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)(O)(=O)=O</smiles> is an oligosaccharide sulfate that is N-acetyllactosamine in which the hydroxy group at position 6 of the N-acetylglucosamine ring has been converted into its hydrogen sulfate derivative. Its functional parent is N-acetyllactosamine . It is also related to or classified as acetamides , amino disaccharide , oligosaccharide sulfate .


The molecule <smiles>C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C/3\\C(=O)[C@@H](NC3=O)CO)/[O-])C</smiles> is an organic anion resulting from the deprotonation of the enol moiety of trichosetin. It has a role as an antibacterial agent and a phytotoxin. It is a conjugate base of a trichosetin.


The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/COC)=Nc1c(OC)cc(OC)c(OC)c41</smiles> <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/COC)=Nc1c(OC)cc(OC)c(OC)c41</smiles> is gardneramine. It has the role of metabolite . It is also related to or classified as tropane alkaloid .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C=CC(=O)[C@@H](O7)C)O)[NH+](C)C)O</smiles> is an anthracycline cation that is the conjugate acid of aclacinomycin Y, obtained by protonation of the tertiary amino group. It is a conjugate acid of an aclacinomycin Y and an aclacinomycin Y zwitterion.


The molecule <smiles>[H][C@]1(C[C@H](NC(=O)C2=CC3=C(C[C@]4(C3)C(=O)NC3=C4C=CC=N3)N=C2)C(=O)N(CC(F)(F)F)[C@@H]1C)C1=C(F)C=CC(F)=C1F</smiles> <smiles>[H][C@]1(C[C@H](NC(=O)C2=CC3=C(C[C@]4(C3)C(=O)NC3=C4C=CC=N3)N=C2)C(=O)N(CC(F)(F)F)[C@@H]1C)C1=C(F)C=CC(F)=C1F</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of (3'S)-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic acid with the amino group of (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one. It is a selective oral, small-molecule antagonist of calcitonin gene-related peptide (CGRP) receptor that has been approved for the treatment of migraine. It has the role of calcitonin gene-related peptide receptor antagonist . It is also related to or classified as secondary carboxamide  . It is also related to or classified as azaspiro compound , organic heterotetracyclic compound , piperidones , trifluorobenzene .


The molecule <smiles>C(=O)(OCC1=CN=CC=C1)NCC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N</smiles> <smiles>C(=O)(OCC1=CN=CC=C1)NCC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N</smiles> is A member of the class of benzamides resulting from the formal condensation of the carboxy group of the pyridin-3-ylmethyl carbamate derivative of p-(aminomethyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an inhibitor of histone deacetylase isoform 1 (HDAC1) and isoform 3 (HDAC3). It has the role of antineoplastic agent . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of apoptosis inducer . Its functional parent is 1,2-phenylenediamine . It is also related to or classified as benzamides , carbamate ester , pyridines , substituted aniline , primary amino compound .


The molecule <smiles>CC1=CC=C(O1)C(C(=O)NC2CCCC2)N(CC3=CC=C(C=C3)F)C(=O)C4=CSN=N4</smiles> <smiles>CC1=CC=C(O1)C(C(=O)NC2CCCC2)N(CC3=CC=C(C=C3)F)C(=O)C4=CSN=N4</smiles> is N-[2-(cyclopentylamino)-1-(5-methyl-2-furanyl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-4-thiadiazolecarboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COc1ccc(CCCc2cc(OC)c(OC)cc2OC)c(O)c1O</smiles> <smiles>COc1ccc(CCCc2cc(OC)c(OC)cc2OC)c(O)c1O</smiles> is Bussealin D. It has the role of metabolite . It is also related to or classified as catechols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C([C@@H](C(=O)O)[NH3+])[Se]</smiles> is a selenocysteinium that has L configuration. It is a conjugate acid of a L-selenocysteine. It is an enantiomer of a D-selenocysteinium.


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


The molecule <smiles>C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C[C@]45CC[C@@]3([C@@H]1CC(=O)[C@@]2(C6=CC7=C(C=C6)C=CN=C7)O)O5)N(C)C)O)O</smiles> is a member of the class of cortistatins that is cortistatin C in which the hydrogen at position 17 has been replaced by a hydroxy group. It is a member of cortistatins, a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a cortistatin C.


The molecule <smiles>O([C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)C[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O</smiles> <smiles>O([C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)C[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O</smiles> is an amino disaccharide consisting of beta-L-fucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine . Its functional parent is beta-L-fucose . It is also related to or classified as acetamides , amino disaccharide , glycosylglucose derivative .


The molecule <smiles>C1CCC(CC1)NC(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4CCCC4)CO)C5=CC=CC=C5</smiles> <smiles>C1CCC(CC1)NC(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4CCCC4)CO)C5=CC=CC=C5</smiles> is (2R,3R)-N-cyclohexyl-1-(cyclopentylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(/C=C/CCCCCCC)OO</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which 1 and 2-acyl groups are specified as palmitoyl (hexadecanoyl) and (10E)-9-hydroperoxyoctadecenoyl respectively. It derives from a 9-hydroperoxy-10E-octadecenoic acid and a hexadecanoic acid.


The molecule <smiles>[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])S1)C(O)=O</smiles> <smiles>[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])S1)C(O)=O</smiles> is 6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid. It is a conjugate acid of 6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate . It is also related to or classified as faropenem  .


The molecule <smiles>CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=N3)C4=CC=CC=C4)CO</smiles> <smiles>CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=N3)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3R)-2-(hydroxymethyl)-6-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)[NH2+][C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as protonation of the amino group of acarbose 7(IV)-phosphate; major species at pH 7.3. It is a conjugate base of an acarbose 7(IV)-phosphate.


The molecule <smiles>COc1ccc(CCCc2ccc(OC)c(O)c2O)cc1O</smiles> <smiles>COc1ccc(CCCc2ccc(OC)c(O)c2O)cc1O</smiles> is Bussealin C. It has the role of metabolite . It is also related to or classified as phenols  .


The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/CO)=Nc1c(OC)cc(OC)c(OC)c41</smiles> <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/CO)=Nc1c(OC)cc(OC)c(OC)c41</smiles> is 18-demethylgardneramine. It has the role of metabolite . It is also related to or classified as tropane alkaloid .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A beta-D-Xylp-(1->3)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucose . Its functional parent is beta-D-xylose . It is also related to or classified as beta-D-Xylp-(1->3)-D-Glcp  .


The molecule <smiles>[N+](C)(C)(C)CC(=O)O</smiles> <smiles>[N+](C)(C)(C)CC(=O)O</smiles> is A quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and carboxymethyl. It has the role of fundamental metabolite . It is a conjugate acid of glycine betaine . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>CC1=C(C=C(C=C1Cl)C2=NNC(=O)C=C2)Cl</smiles> is a pyridazinone that is pyridazin-3(2H)-one which is substituted at position 6 by a 3,5-dichloro-4-methylphenyl group. A fugicide, it is used to treat rice sheath blight caused by Rhizoctonia solani. It has a role as an antifungal agrochemical. It is a dichlorobenzene and a pyridazinone.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxynervonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a (15Z)-tetracosenoate.


The molecule <smiles>C(CCCS)CCOP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)COP(=O)(O)OCCN)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)N)O)O)O)O</smiles> is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a myo-inositol monophosphate derivative, a glycoside and a tetrasaccharide derivative. It derives from a myo-inositol.


The molecule <smiles>C[C@@H]1[C@@H](C[C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is a nucleotide-sugar oxoanion that is the dianion of CDP-abequose, arising from deprotonation of the two free diphosphate OH groups. It is a conjugate base of a CDP-abequose.


The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C\C)=Nc1cc2OCOc2c(OC)c41</smiles> <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C\C)=Nc1cc2OCOc2c(OC)c41</smiles> is 19(E)-18-demethoxygardfloramine. It has the role of metabolite . It is also related to or classified as tropane alkaloid .


The molecule <smiles>CSO</smiles> <smiles>CSO</smiles> is an S-alkylsulfenic acid in which the alkyl group is specified as methyl. It is also related to or classified as S-alkylsulfenic acid  . It is also related to or classified as one-carbon compound .


The molecule <smiles>C1CN(C[C@@H]1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5.Br</smiles> is the hydrobromide salt of darifenacin. A selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, it is used in the management of urinary incontinence. It has a role as a muscarinic antagonist. It contains a darifenacin.


The molecule <smiles>CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3</smiles> is a member of the class of indazoles carrying benzyl and 3-(dimethylamino)propyl groups at positions 1 and 3 respectively. A locally-acting nonsteroidal anti-inflammatory drug that also exhibits local anaesthetic and analgesic properties. It has a role as a central nervous system stimulant, a non-steroidal anti-inflammatory drug, a hallucinogen, a local anaesthetic and an analgesic. It is a member of indazoles, an aromatic ether and a tertiary amino compound. It is a conjugate base of a benzydamine(1+).


The molecule <smiles>O[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>O[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O</smiles> is 2'-deoxymugineic acid. Its functional parent is mugineic acid . It is a conjugate acid of 2'-deoxymugineate . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>ONCCC1=CNC=N1</smiles> <smiles>ONCCC1=CNC=N1</smiles> is A hydroxylamine that is  histamine in which the primary amino group is replaced by a hydroxyamino group. It has the role of bacterial metabolite . Its functional parent is histamine . It is also related to or classified as hydroxylamines , imidazoles , aralkylamino compound .


The molecule <smiles>NCc1cc(=O)[nH]o1</smiles> <smiles>NCc1cc(=O)[nH]o1</smiles> is A member of the class of isoxazoles that is 1,2-oxazol-3(2H)-one substituted by an aminomethyl group at position 5. It has been isolated from mushrooms of the genus Amanita. It has the role of oneirogen . It has the role of psychotropic drug . It has the role of GABA agonist . It has the role of fungal metabolite . It is also related to or classified as alkaloid  .  It is also related to or classified as isoxazoles  . It is also related to or classified as primary amino compound .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino hexasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 6 by an alpha-D-Man residue and at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino hexasaccharide .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H]([C@@H](O[C@H]3[C@@H](CO)O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@H]5[C@@H]([C@H](O[C@@H]([C@H]5O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)N)OC7[C@@H]([C@H](C([C@@H]([C@@H]7O)O)O)O)O)CO)CO)O)CO)O)O)O)O)O)O)O)O)O</smiles> is a glycoside comprising the linear hexasaccharide derivative alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN in (1->6)-linkage with myo-inositol. It is a glycoside and a hexasaccharide derivative. It derives from a myo-inositol.


The molecule <smiles>C[C@H]1C[C@H](CC(=O)O[C@H](C/C(=C/C=C\\C(=O)O[C@@H](CC2=NC1=CS2)/C=C(\\C)/C=C/C(=C/CN(C)C)/C)/C)C)N</smiles> is a marine macrodiolide that is isolated from the sponge Mycale hentscheli and exhibits anticancer and antiviral properties It has a role as a marine metabolite, an antiviral agent, an antineoplastic agent and a eukaryotic initiation factor 4F inhibitor. It is a member of 1,3-thiazoles, a tertiary amino compound, a primary amino compound, an olefinic compound and a macrodiolide.


The molecule <smiles>CNCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O</smiles> is a nucleotide-(amino alcohol) that is the N-methyl derivative of CDP-ethanolamine. It is a phosphoethanolamine and a member of nucleotide-(amino alcohol)s. It derives from a CDP-ethanolamine. It is a conjugate acid of a CDP-N-methylethanolamine(1-).


The molecule <smiles>[H][C@]12N3CCC[C@]11CC[C@]45Nc6ccccc6[C@]24C(C[C@@H]5C1)C3</smiles> <smiles>[H][C@]12N3CCC[C@]11CC[C@]45Nc6ccccc6[C@]24C(C[C@@H]5C1)C3</smiles> is kopsan. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .


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=CC=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=CC=C4)C</smiles> is Pinocembrin 7-O-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E)-octenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (3E)-octenoyl-CoA.


The molecule <smiles>C[C@@H](OS([O-])(=O)=O)C([O-])=O</smiles> <smiles>C[C@@H](OS([O-])(=O)=O)C([O-])=O</smiles> is dianion of (R)-2-O-sulfolactic acid arising from deprotonation of carboxylic acid and sulfate functions. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>C1C=CCC2C1CN(C2)C(=O)C3=CC=C(C=C3)C(=O)NCCC(=O)O</smiles> is a benzenedicarboxamide in which one nitrogen forms the beta-nitogen of beta-alanine and the other is the N of 2,3,3a,4,7,7a-hexahydro-1H-isoindole. It derives from a terephthalamide and a beta-alanine.


The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/COC)=Nc1cc2OCOc2c(OC)c41</smiles> <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/COC)=Nc1cc2OCOc2c(OC)c41</smiles> is gardfloramine. It has the role of metabolite . It is also related to or classified as tropane alkaloid .


The molecule <smiles>CC1=CC=CC=C1\C=C\CCC(O)=O</smiles> <smiles>CC1=CC=CC=C1\C=C\CCC(O)=O</smiles> is this compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. It is also related to or classified as 5-(2-methylphenyl)-4-pentenoic acid .


The molecule <smiles>COc1cc(OC)c(CCCc2ccc(OC)c(O)c2O)cc1O</smiles> <smiles>COc1cc(OC)c(CCCc2ccc(OC)c(O)c2O)cc1O</smiles> is Bussealin B. It has the role of metabolite . It is also related to or classified as phenols  .


The molecule <smiles>CCCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 2-methylhexanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-methylhexanoyl-CoA.


The molecule <smiles>CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C</smiles> is a monocarboxylic acid amide that is N-phenylacetamide carrying an ethyl and a methyl group at positions 2 and 6 respectively on the benzene ring while one of the methyl hydrogens as well as the hydrogen attached to the nitrogen atom have been replaced by a chloro and an ethoxymethyl group respectively. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a monocarboxylic acid amide, an organochlorine compound and an aromatic amide. It derives from a N-phenylacetamide.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1C(=O)[C@H]([C@H]([C@@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-4-dehydro-6-deoxy-beta-D-gulose. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-beta-D-gulose.


The molecule <smiles>C(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)O</smiles> <smiles>C(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)O</smiles> is A fatty alcohol consisting of a hydroxy function at C-16 of an unbranched saturated chain of 31 carbon atoms. It is also related to or classified as long-chain fatty alcohol  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>COc1ccc(CCCc2cc(O)c(OC)c(O)c2)c(O)c1O</smiles> <smiles>COc1ccc(CCCc2cc(O)c(OC)c(O)c2)c(O)c1O</smiles> is Bussealin A. It has the role of metabolite . It is also related to or classified as phenols  .


The molecule <smiles>CCCCC\C=C/C\C=C/C=C/[C@H](C\C=C/CCCC(O)=O)OO</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/[C@H](C\C=C/CCCC(O)=O)OO</smiles> is A HPETE in which the hydroperoxy group is located at position 8S and the four double bonds at position 5, 9, 11 and 14 (the 5Z,9E,11Z,14Z-geoisomer). It has the role of mouse metabolite . Its functional parent is icosa-5,9,11,14-tetraenoic acid . It is a conjugate acid of 8(S)-HPETE(1-) . It is also related to or classified as HPETE .


The molecule <smiles>C[C@H]1[C@](C2=C(O1)C3=C(C=C(C=C3)OC)OC2=O)(C)CC/C=C(\\C)/CC4=CC(=CO4)C</smiles> is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin.


The molecule <smiles>[H][C@]12C[C@@]34Nc5ccccc5[C@@]3(CC[N+]4([O-])C\C1=C\C)C=C2CO</smiles> <smiles>[H][C@]12C[C@@]34Nc5ccccc5[C@@]3(CC[N+]4([O-])C\C1=C\C)C=C2CO</smiles> is Minfiensine-N(4)-oxide. It has the role of metabolite . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as carbazoles .


The molecule <smiles>[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCOS(O)(=O)=O</smiles> <smiles>[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCOS(O)(=O)=O</smiles> is 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate. Its functional parent is 5alpha-cholane-3alpha,7alpha,12alpha,24-tetrol . It is a conjugate acid of 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate(1-) . It is also related to or classified as steroid sulfate .


The molecule <smiles>CC1=CC=CC=C1\C=C\CCCCCCCCCCC(O)=O</smiles> <smiles>CC1=CC=CC=C1\C=C\CCCCCCCCCCC(O)=O</smiles> is A member of the class of toluenes that is toluene substituted by a (1E)-12-carboxydodec-1-en-1-yl group at position 2. It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid , toluenes , olefinic compound .


The molecule <smiles>CCCCCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-methylnonanoyl-CoA; major species at pH 7.3. It is a medium-chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-methylnonanoyl-CoA.


The molecule <smiles>C1=CC(=CC=C1/C=C\\C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O</smiles> is a stilbenol that is cis-resveratrol attached to a beta-D-glucopyranosiduronic acid residue at position 3 via a glycosidic linkage. It has a role as a mouse metabolite and a human metabolite. It is a stilbenol and a beta-D-glucosiduronic acid. It derives from a cis-resveratrol.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> is N-[(4R,7S,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=C(C=C1)O)/C=C\\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)OC(=O)/C=C\\C4=C(C=CC(=C4)OC)O)O)O</smiles> is a beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and the positions 2 and 6 are substituted by [(2Z)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoyl]oxy residues. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a beta-D-glucoside, an enoate ester, a monosaccharide derivative, a polyphenol and an aromatic ether.


The molecule <smiles>[NH3+]C(CC1=CC(=O)C(O)=CC1=O)C([O-])=O</smiles> <smiles>[NH3+]C(CC1=CC(=O)C(O)=CC1=O)C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of topaquinone; major structure at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/CO)=Nc1c(OC)cc(OC)cc41</smiles> <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/CO)=Nc1c(OC)cc(OC)cc41</smiles> is 9-Demethoxy-18-demethylgardneramine. It has the role of metabolite . It is also related to or classified as tropane alkaloid .


The molecule <smiles>C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\\C)O[C@@H]1C(C)C</smiles> is a macrocyclic lactone that is avermectin B1b in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the minor component of ivermectin. It is a macrocyclic lactone and a spiroketal. It derives from an avermectin B1b.


The molecule <smiles>C=1(C=C(C(=C(C1)O)C(=O)[H])C)O</smiles> <smiles>C=1(C=C(C(=C(C1)O)C(=O)[H])C)O</smiles> is A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogen at position 6 has been replaced by a methyl group. It is a fungal metabolite isolated from Grifola frondosa and Phlebiopsis gigantea. It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of fungal metabolite . It is also related to or classified as dihydroxybenzaldehyde  .


The molecule <smiles>C1[C@@H]2[C@H]([C@@H]([C@@H](N2)C3=CC=CC(=O)N31)C(=O)NCC4=CC(=CC(=C4)F)F)CO</smiles> <smiles>C1[C@@H]2[C@H]([C@@H]([C@@H](N2)C3=CC=CC(=O)N31)C(=O)NCC4=CC(=CC(=C4)F)F)CO</smiles> is LSM-11607. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is estra-1,3,5(10)-trien-3-ol substituted by additional hydroxy groups at positions 16 and 17 (16alpha,17beta-stereoisomer). It has a role as an estrogen, a human metabolite, a human xenobiotic metabolite and a mouse metabolite. It is a 3-hydroxy steroid, a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.


The molecule <smiles>C1CNCCNCCCNCCNC1</smiles> <smiles>C1CNCCNCCCNCCNC1</smiles> is 1,4,8,11-tetraazacyclotetradecane. It is also related to or classified as saturated organic heteromonocyclic parent , crown amine , azacycloalkane .


The molecule <smiles>[O-]C(=O)c1ccc(Cl)cc1Cl</smiles> <smiles>[O-]C(=O)c1ccc(Cl)cc1Cl</smiles> is A chlorobenzoate obtained by deprotonation of the carboxy group of 2,4-dichlorobenzoic acid. It has the role of bacterial metabolite . Its functional parent is benzoate . It is also related to or classified as chlorobenzoate .


The molecule <smiles>C[C@H]1OC(=N[C@@H]1C(=O)N(O)CCC1=CNC=N1)C1=C(O)C=CC=C1</smiles> <smiles>C[C@H]1OC(=N[C@@H]1C(=O)N(O)CCC1=CNC=N1)C1=C(O)C=CC=C1</smiles> is A hydroxamic acid resulting from the formal condensation of the carboxy group of (4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid with N-hydroxy-2-(1H-imidazol-4-yl)ethanamine. It is a biosynthetic intermediate in the synthesis of pseudomonine. It has the role of bacterial metabolite .   It is also related to or classified as phenols  . It is also related to or classified as hydroxamic acid , imidazoles , oxazoline .


The molecule <smiles>[H][C@]12C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]21[H])[C@@H](C)COC(C)=O</smiles> <smiles>[H][C@]12C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]21[H])[C@@H](C)COC(C)=O</smiles> is Hirsutalin H, (rel)-. It has the role of metabolite .  It is also related to or classified as butyrate ester  . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C1=CSC=C1</smiles> is a monocyclic heteroarene that is furan in which the oxygen atom is replaced by a sulfur. It has a role as a non-polar solvent. It is a mancude organic heteromonocyclic parent, a member of thiophenes, a monocyclic heteroarene and a volatile organic compound.


The molecule <smiles>C1CCC2=C(C1)C(=C(S2)NC(=O)C3=NC=CN=C3)C(=O)N</smiles> <smiles>C1CCC2=C(C1)C(=C(S2)NC(=O)C3=NC=CN=C3)C(=O)N</smiles> is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyrazinecarboxamide. It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA.


The molecule <smiles>C1=CC(=CC=C1CCN)OS(=O)(=O)O</smiles> is an aryl sulfate that is tyramine in which the phenolic hydrogen at position 4 has been replaced by a sulfo group. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is an aryl sulfate and a primary amino compound. It derives from a tyramine. It is a tautomer of a tyramine sulfate zwitterion.


The molecule <smiles>[H][C@]12C\C(C)=C\C[C@H](OC(C)=O)[C@@](C)(O)[C@]([H])(O1)[C@]1([H])[C@]([H])(CC=C(C)[C@]21[H])[C@@H](C)CO</smiles> <smiles>[H][C@]12C\C(C)=C\C[C@H](OC(C)=O)[C@@](C)(O)[C@]([H])(O1)[C@]1([H])[C@]([H])(CC=C(C)[C@]21[H])[C@@H](C)CO</smiles> is Hirsutalin G, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C\C)=Nc1c(OC)c(OC)c(OC)cc41</smiles> <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C\C)=Nc1c(OC)c(OC)c(OC)cc41</smiles> is 19(E)-11-Methoxy-9,18-didemethoxygardneramine. It has the role of metabolite . It is also related to or classified as tropane alkaloid .


The molecule <smiles>CC1NC(C(S1)(C)C)C(=O)O</smiles> is 1,3-Thiazolidine substituted with methyl groups at C-2, -5 and -5 and with a carboxy group at C-4, representing the thiazolidine ring of a generalised penicillin structure. It has a role as an allergen. It is a member of thiazolidines and a monocarboxylic acid.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)NNC(=O)C2=CC(=CC=C2)Cl)Br</smiles> <smiles>C1=CC=C(C(=C1)C(=O)NNC(=O)C2=CC(=CC=C2)Cl)Br</smiles> is 2-bromo-N'-[(3-chlorophenyl)-oxomethyl]benzohydrazide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[H]C(CC)=CCCCCCCC(O)=O</smiles> <smiles>[H]C(CC)=CCCCCCCC(O)=O</smiles> is an undecenoic acid having its double bond in the 8-position. It is a conjugate acid of 8-undecenoate . It is also related to or classified as undecenoic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-octadecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-octadecylglycerone 3-phosphate.


The molecule <smiles>CCCCCC/C=C/CCCCCCCC(=O)O</smiles> is a straight-chain, monounsaturated, 16-carbon fatty acid with a trans-double bond at position C-9; the trans-isomer of palmitoleic acid and predominant trans-16:1 isomer in cheeses from goat and ewe milk. Major dietary sources are partly hydrogenated vegetable oils. It is a monounsaturated fatty acid and a long-chain fatty acid.


The molecule <smiles>NC(CC1=CC(=O)C(O)=CC1=O)C(O)=O</smiles> <smiles>NC(CC1=CC(=O)C(O)=CC1=O)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is alanine substituted at position 3 by a 2-hydroxy-1,4-benzoquinon-5-yl group. It is also related to or classified as monohydroxy-1,4-benzoquinones  . It is also related to or classified as non-proteinogenic alpha-amino acid .


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


The molecule <smiles>CC(=O)OC[C@H]([C@H]([C@H]1[C@@H]([C@H](CC(O1)(C(=O)O)O)O)N)O)O</smiles> is the acetate ester of the primary hydroxy group of neuraminic acid. It is an acetate ester and a member of neuraminic acids. It derives from a keto-neuraminic acid and a 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C1=CC(=CC=C1/C=C(\\C#N)/C(=O)O)O</smiles> is a monohydroxycinnamic acid that is 4-hydroxycinnamic acid in which the hydrogen alpha- to the carboxy group is replaced by a cyano group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of peptides and oligonucleotides. It has a role as a MALDI matrix material. It is a nitrile, a member of phenols and a monohydroxycinnamic acid.


The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C\C)=Nc1c(OC)cc(OC)cc41</smiles> <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C\C)=Nc1c(OC)cc(OC)cc41</smiles> is 19(E)-9,18-Didemethoxygardneramine. It has the role of metabolite . It is also related to or classified as tropane alkaloid .


The molecule <smiles>CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc12</smiles> <smiles>CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc12</smiles> is an indolecarboxamide obtained by formal condensation of the carboxy group of indole-2-carboxylic acid with the exocyclic amino group of (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one. A cholecystokinin antagonist used for treatment of gastrointestinal disorders. It has the role of antineoplastic agent . It has the role of gastrointestinal drug . It has the role of apoptosis inducer . It has the role of cholecystokinin antagonist . It is also related to or classified as 1,4-benzodiazepinone , indolecarboxamide .


The molecule <smiles>Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1</smiles> <smiles>Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1</smiles> is A methyladenosine in which the methyl group is located at position 2 on the adenine ring. It is also related to or classified as methyladenosine .


The molecule <smiles>[H][C@]12CC[C@@](C)(OC(=O)C(CC)OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]1([H])C(=O)C[C@@]2(C)O)[C@@H](C)CO</smiles> <smiles>[H][C@]12CC[C@@](C)(OC(=O)C(CC)OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]1([H])C(=O)C[C@@]2(C)O)[C@@H](C)CO</smiles> is Hirsutalin F. It has the role of metabolite .  It is also related to or classified as butyrate ester  . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC/C=C/CC(=O)O</smiles> is a hexenoic acid with the double bond at position 3. It has a role as a plant metabolite.


The molecule <smiles>C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O</smiles> is an anthracycline that is the 4'-epi-isomer of doxorubicin. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antineoplastic agent and an antimicrobial agent. It is an anthracycline, a deoxy hexoside, an anthracycline antibiotic, an aminoglycoside, a monosaccharide derivative, a member of p-quinones, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin. It is a conjugate acid of a 4'-epidoxorubicinium.


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1</smiles> is an acyl-CoA(4-) that is the tetraanion of phenylglyoxylyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O</smiles> is a 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 8-oxo-dGTP arising from partial deprotonation of the triphosphate OH groups. It is a conjugate base of an 8-oxo-dGTP. It is a conjugate acid of an 8-oxo-dGTP(4-).


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


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)CN</smiles> is a glycine derivative that is the amide obtained by formal condensation of the carboxy group of glycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a glycine derivative.


The molecule <smiles>O1C(CC(=O)C2=C1C(OC)=C(O)C=C2)C3=CC=CC=C3</smiles> <smiles>O1C(CC(=O)C2=C1C(OC)=C(O)C=C2)C3=CC=CC=C3</smiles> is 7-Hydroxy-8-methoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C</smiles> is ergotaman bearing benzyl, hydroxy, and isopropyl groups at the 5', 12' and 2' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. It derives from a hydride of an ergotaman.


The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/CO)=Nc1cc2OCOc2c(OC)c41</smiles> <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/CO)=Nc1cc2OCOc2c(OC)c41</smiles> is 18-demethylgardfloramine. It has the role of metabolite . It is also related to or classified as tropane alkaloid .


The molecule <smiles>CC(C(C)=O)C([O-])=O</smiles> <smiles>CC(C(C)=O)C([O-])=O</smiles> is 2-methylacetoacetate. Its functional parent is butyrate . It is also related to or classified as 3-oxo monocarboxylic acid anion  .


The molecule <smiles>[H][C@]12C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CC=C(C)[C@]21[H])C(C)C</smiles> <smiles>[H][C@]12C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CC=C(C)[C@]21[H])C(C)C</smiles> is Hirsutalin E. It has the role of metabolite .  It is also related to or classified as butyrate ester  . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC1=CC(N(C2=CC3=C(C=C12)C(=C4C=C5C(=CC([N+](=C5C=C4O3)C)(C)C)C)C6=C(C=C(C=C6)NC(=O)C7=CC=C(C=C7)CCl)C(=O)[O-])C)(C)C</smiles> is the 5-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system. It has a role as a fluorochrome.


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of two beta-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->6) and (1->4) glycosidic bonds. Its functional parent is cellobiose . Its functional parent is beta-D-Glcp-(1->6)-beta-D-Glcp . It is also related to or classified as glucotriose .


The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O</smiles> is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid, a monocarboxylic acid and a triterpenoid saponin. It derives from a gypsogenic acid. It derives from a hydride of an oleanane.


The molecule <smiles>C[C@@H](CC(=O)[O-])O</smiles> is the conjugate base of (S)-3-hydroxybutyric acid. It is a conjugate base of a (S)-3-hydroxybutyric acid. It is an enantiomer of a (R)-3-hydroxybutyrate.


The molecule <smiles>CC#Cc1cc(C)nc(Nc2ccccc2)n1</smiles> <smiles>CC#Cc1cc(C)nc(Nc2ccccc2)n1</smiles> is A member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying additional methyl and 1-propynyl substituents at positions 4 and 6 respectively. A fungicide used to control a wide range of diseases including grey mould on strawberries, tomatoes and cucumabers, and scab on apples and pears. It has the role of hepatotoxic agent . It has the role of aryl hydrocarbon receptor agonist . It has the role of antifungal agrochemical .   It is also related to or classified as acetylenic compound  . It is also related to or classified as aminopyrimidine , secondary amino compound , anilinopyrimidine fungicide .


The molecule <smiles>CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C)[N+](=O)[O-]</smiles> is a C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6. It has a role as an explosive. It derives from a 1,3,5-trinitrobenzene and a m-xylene.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O)[C@H](C)CCCC(C)C</smiles> is A cholesteryl ester in which the acyl group contains 20 carbons in total and 0 double bonds. It is also related to or classified as cholesteryl ester  .


The molecule <smiles>CN(C)CCCNC(=O)C[C@H]1C=C[C@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> <smiles>CN(C)CCCNC(=O)C[C@H]1C=C[C@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> is N-[(2S,3R,6S)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a UDP-amino sugar having N-acetyl-alpha-D-glucosamine as the amino sugar component. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-alpha-D-glucosamine(2-).


The molecule <smiles>[H][C@]12CC(=C)[C@@H](O)CC[C@@](C)(OC(=O)C(CC)OC(C)=O)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]21[H])[C@@H](C)CO</smiles> <smiles>[H][C@]12CC(=C)[C@@H](O)CC[C@@](C)(OC(=O)C(CC)OC(C)=O)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]21[H])[C@@H](C)CO</smiles> is Hirsutalin D, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=CC=CC=C4</smiles> is a monocarboxylic acid amide obtained by formal condensation between the carboxy group of phenylacetic acid and the secodary amino group of (5R,7S,8S)-N-methyl-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-amine. It has a role as a kappa-opioid receptor agonist, an anti-inflammatory agent and a diuretic. It is an oxaspiro compound, a N-alkylpyrrolidine, an organic heterobicyclic compound and a monocarboxylic acid amide.


The molecule <smiles>Br[Mg]c1ccccc1</smiles> <smiles>Br[Mg]c1ccccc1</smiles> is phenylmagnesium bromide. It has the role of Grignard reagent . It is also related to or classified as arylmagnesium halide .


The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)[C@@H](C3=CC=C(C=C3)OCC[C@@H](C(=O)[O-])[NH3+])[NH3+]</smiles> is an alpha-amino acid zwitterion resulting from a transfer of two protons from the carboxy groups to the amino groups of isonocardicin C; major species at pH 7.3. It is a tautomer of an isonocardicin C.


The molecule <smiles>C1CC1CC(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F</smiles> <smiles>C1CC1CC(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F</smiles> is (6R,7R,8S)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-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>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=CCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O</smiles> is a monohydroxyanthraquinone that is 9,10-anthraquinone in which the hydrogens at positions 1 and 2 are replaced by a hydroxy and an allyl group, respectively. It has a role as an EC 1.4.1.3 {glutamate dehydrogenase [NAD(P)(+)]} inhibitor.


The molecule <smiles>CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1</smiles> <smiles>CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1</smiles> is A benzodiazepine that is 3H-1,4-benzodiazepine 4-oxide substituted by a chloro group at position 7, a phenyl group at position 5 and a methylamino group at position 2. It has the role of anxiolytic drug . It has the role of sedative . It has the role of anaesthesia adjuvant .  It is also related to or classified as N-oxide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as benzodiazepine , secondary amino compound .


The molecule <smiles>[Na+].[Na+].[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[Na+].[Na+].[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is an organic sodium salt which is the disodium salt of dexamethasone phosphate. It has the role of glucocorticoid receptor agonist . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#34-CoA; major species at pH 7.3. It is a conjugate base of an oscr#34-CoA.


The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=N)C=C2)C3=CC=C(C=C3)N(C)C</smiles> is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-(dimethylamino)phenyl groups. The hydrochloride salt is the histological dye 'Methyl violet 2B'. It has a role as an antineoplastic agent, an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, a fluorochrome and a histological dye. It is an imine, a substituted aniline and a tertiary amino compound. It is a conjugate base of a Methyl violet 2B(1+).


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]45C[C@@]([H])([C@@]1([H])COC4=Nc1cc4OCOc4c(OC)c51)[N+]3([O-])C\C2=C/COC</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]45C[C@@]([H])([C@@]1([H])COC4=Nc1cc4OCOc4c(OC)c51)[N+]3([O-])C\C2=C/COC</smiles> is Gardfloramine-N(4)-oxide. It has the role of metabolite . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as tropane alkaloid .


The molecule <smiles>C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO</smiles> <smiles>C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO</smiles> is A a deoxyketohexose comprising L-tagatose with the hydroxy group at position 6 replaced by hydrogen. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as deoxyketohexose  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C(=C(O)C=C(O)C2)C(=O)CC(=O)C3=CC=CC=C3)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C(=C(O)C=C(O)C2)C(=O)CC(=O)C3=CC=CC=C3)CO</smiles> is 2',4',6',beta-Tetrahydroxychalcone 2'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]12CC(=C)[C@@H](O)CC[C@@](C)(OC(=O)C(CC)OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]21[H])[C@@H](C)CO</smiles> <smiles>[H][C@]12CC(=C)[C@@H](O)CC[C@@](C)(OC(=O)C(CC)OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]21[H])[C@@H](C)CO</smiles> is Hirsutalin C, (rel)-. It has the role of metabolite .  It is also related to or classified as butyrate ester  . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)CSC3=CC=CC=C3Cl)C</smiles> <smiles>CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)CSC3=CC=CC=C3Cl)C</smiles> is 2-[[(2-chlorophenyl)thio]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#16 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from an icas#16, a bhas#16 and a (3R,9R)-3,9-dihydroxydecanoic acid.


The molecule <smiles>CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c1ccc(cc1C(O)=O)C(=O)ON1C(=O)CCC1=O</smiles> <smiles>CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c1ccc(cc1C(O)=O)C(=O)ON1C(=O)CCC1=O</smiles> is the 5-succinimidyloxycarbonyl isomer of Alexa Fluor 594. It is also related to or classified as Alexa Fluor 594 .


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@]([C@@]36CCC(=O)O6)(C)O)CCC(=O)OC.[Fe]</smiles> is a carboxylic ester that is the methyl ester of cis-heme d hydroxychlorin gamma-spirolactone. It is a gamma-lactone, an azaspiro compound, a ferroheme, a metallochlorin, an oxaspiro compound and a methyl ester. It derives from a cis-heme d hydroxychlorin gamma-spirolactone and a methanol.


The molecule <smiles>C[C@H]1CCC(=O)[C@](C[C@@H]([C@@H]2[C@@H]([C@H]1O)OC(=O)C2=C)OC(=O)C(=C)C)(C)OC(=O)C</smiles> is a germacranolide isolated from Lychnophora antillana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a germacranolide, an acetate ester, a cyclic ketone and a secondary alcohol.


The molecule <smiles>C12=C(C(C=C(O1)C3=CC=C(OC)C(=C3)O)=O)C(=CC(=C2)OC)O</smiles> <smiles>C12=C(C(C=C(O1)C3=CC=C(OC)C(=C3)O)=O)C(=CC(=C2)OC)O</smiles> is luteolin 4',7-dimethyl ether.  It is also related to or classified as 3'-hydroxyflavonoid  . It is also related to or classified as dimethoxyflavone , dihydroxyflavone .


The molecule <smiles>C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F</smiles> <smiles>C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F</smiles> is A triazole-based antifungal agent used for the treatment of esophageal candidiasis, invasive pulmonary aspergillosis, and serious fungal infections caused by Scedosporium apiospermum and Fusarium spp. It is an inhibitor of cytochrome P450 2C9 (CYP2C9) and CYP3A4. It has the role of P450 inhibitor . It is also related to or classified as tertiary alcohol  . It is also related to or classified as difluorobenzene  . It is also related to or classified as pyrimidines , conazole antifungal drug , triazole antifungal drug .


The molecule <smiles>C[C@H]1CC[C@@H]([C@@H]2[C@H]1CCC(=C2)C(=O)O)[C@@H](C)C(=O)O</smiles> is a sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a sesquiterpenoid, a dicarboxylic acid, a carbobicyclic compound and a member of octahydronaphthalenes.


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]45C[C@@]([H])([C@@]1([H])COC4=Nc1cc4OCOc4c(OC)c51)[N+]3([O-])C\C2=C\C</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]45C[C@@]([H])([C@@]1([H])COC4=Nc1cc4OCOc4c(OC)c51)[N+]3([O-])C\C2=C\C</smiles> is 19(E)-18-Demethoxygardfloramine-N(4)-oxide. It has the role of metabolite . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as tropane alkaloid .


The molecule <smiles>COCCNC(=O)C(C1=CC=C(C=C1)Cl)N(C2=CN=CC=C2)C(=O)CN3C4=CC=CC=C4N=N3</smiles> <smiles>COCCNC(=O)C(C1=CC=C(C=C1)Cl)N(C2=CN=CC=C2)C(=O)CN3C4=CC=CC=C4N=N3</smiles> is 2-[[2-(1-benzotriazolyl)-1-oxoethyl]-(3-pyridinyl)amino]-2-(4-chlorophenyl)-N-(2-methoxyethyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1[C@@H](C(O)[C@@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C(O)=C2)C(=O)CC(=O)C3=CC=CC=C3)CO</smiles> <smiles>O1[C@@H](C(O)[C@@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C(O)=C2)C(=O)CC(=O)C3=CC=CC=C3)CO</smiles> is 2',4',6',beta-Tetrahydroxychalcone 4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]12CC(=C)[C@@H](O)C[C@H](OC(=O)C(CC)OC(=O)CCC)[C@@](C)(O)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]21[H])[C@@H](C)COC(C)=O</smiles> <smiles>[H][C@]12CC(=C)[C@@H](O)C[C@H](OC(=O)C(CC)OC(=O)CCC)[C@@](C)(O)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]21[H])[C@@H](C)COC(C)=O</smiles> is Hirsutalin B, (rel)-. It has the role of metabolite .  It is also related to or classified as butyrate ester  . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C(=O)(CNC(=O)CN)N1[C@H](C(=O)O)CCC1</smiles> <smiles>C(=O)(CNC(=O)CN)N1[C@H](C(=O)O)CCC1</smiles> is A tripeptide composed of glycine, glycine and L-proline amino acids joined in sequence by peptide linkages. It is also related to or classified as tripeptide  .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)[O-])O</smiles> is a (3R)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (3R)-3-hydroxytetradecanoic acid. The major species at pH 7.3. It is a (3R)-3-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (R)-3-hydroxytetradecanoic acid. It is an enantiomer of a (S)-3-hydroxytetradecanoate.


The molecule <smiles>C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC(=C2N)S(=O)(=O)O)C4=CC(=C(C=C4)O)C(=O)O</smiles> is a member of the class of benzoisoquinolines that is 6-amino-1,3-dioxo-5-sulfobenzo[de]isoquinoline substituted at position 2 by a 3-carboxy-4-hydroxyphenyl group. The disodium salt is the histological dye 'Chrome fast yellow 8GL'. It has a role as a fluorochrome and a histological dye. It is an arenesulfonic acid, a primary arylamine, a benzoisoquinoline, a monohydroxybenzoic acid and a dicarboximide. It is a conjugate acid of a Chrome fast yellow 8GL(2-).


The molecule <smiles>c1ccc2c[o+]ccc2c1</smiles> <smiles>c1ccc2c[o+]ccc2c1</smiles> is an organic cation that is isochromene with a protonated oxygen. It is also related to or classified as organic cation , mancude organic heterobicyclic parent .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


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


The molecule <smiles>CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C</smiles> is the diphosphate of the polyprenol compound geraniol. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a geraniol. It is a conjugate acid of a geranyl diphosphate(3-).


The molecule <smiles>[H][C@]12CC(=C)[C@@H](O)CC[C@@](C)(OC(=O)[C@H](O)CC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CC=C(C)[C@]21[H])[C@@H](C)COC(=O)CCC</smiles> <smiles>[H][C@]12CC(=C)[C@@H](O)CC[C@@](C)(OC(=O)[C@H](O)CC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CC=C(C)[C@]21[H])[C@@H](C)COC(=O)CCC</smiles> is Hirsutalin A. It has the role of metabolite .  It is also related to or classified as butyrate ester  . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/COC)=Nc1cc2OCOc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c41</smiles> <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/COC)=Nc1cc2OCOc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c41</smiles> is 19-Z-Gardfloramine-9-O-beta-D-glucopyranoside, (rel)-. It has the role of metabolite . It is also related to or classified as glycoside  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO</smiles> is Coreopsin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=C(C2=C(C=CC3=C(C=CC=C3O2)O)C4=C1OC(C=C4)(C)C)O</smiles> is an organic heterotetracyclic compound that is 3H-chromeno[6,5-b][1]benzoxepine substituted by geminal methyl groups at position 3, a single methyl group at position 5 and hydroxy groups at positions 6 and 11. It is isolated from the roots of Bauhinia saccocalyx and exhibits antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a polyphenol, a cyclic ether and an organic heterotetracyclic compound.


The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=O)[O-])O)C3=CC=C(C=C3)O</smiles> is a flavonoid oxoanion that is the conjugate base of (S)-naringenin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a (S)-naringenin.


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


The molecule <smiles>COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5</smiles> is a benzazepine alkaloid isolated from Cephalotaxus harringtonia. It is a benzazepine alkaloid, a benzazepine alkaloid fundamental parent, an organic heteropentacyclic compound, an enol ether, a cyclic acetal, a secondary alcohol and a tertiary amino compound.


The molecule <smiles>Nc1ccc(Cl)cc1Cl</smiles> <smiles>Nc1ccc(Cl)cc1Cl</smiles> is A dichloroaniline carrying chloro substituents at positions 2 and 4. It is also related to or classified as dichloroaniline  .


The molecule <smiles>C1[C@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>C1[C@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7R,8S)-7-(4-bromophenyl)-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>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(4-chlorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C=C/1\\[C@@H](O1)CCCCCCCC(=O)O</smiles> is an epoxy fatty acid that is oxirane substituted by a (2Z)-oct-2-en-1-ylidene group and a 7-carboxyheptyl group at positions 2 and 3, respectively. It is a long-chain fatty acid, a polyunsaturated fatty acid and an epoxy fatty acid. It derives from a linoleic acid. It is a conjugate acid of a (9S),10-epoxy-(10,12Z)-octadecadienoate.


The molecule <smiles>COc1cc(ccc1O)C(=O)OC[C@H]1O[C@@H](Oc2cc(O)c(OC)c(OC)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>COc1cc(ccc1O)C(=O)OC[C@H]1O[C@@H](Oc2cc(O)c(OC)c(OC)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside compound having 4,5-dimethoxybenzene-1,3-diol as the anomeric substituent and 4-hydroxy-3-methoxybenzoic acid as the substituent at position 6. It has been isolated from the stems of Gordonia chrysandra and exhibits inhibitory effect on nitric oxide production. It has the role of metabolite . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester , dimethoxybenzene , monosaccharide derivative .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is N-acetyl-beta-D-galactosamine . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCS(=O)[O-])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and sulfinic acid functions of 3-sulfinopropionyl-CoA. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3-sulfinopropionyl-CoA.


The molecule <smiles>CC(C)NCC(O)COc1cccc2[nH]ccc12</smiles> <smiles>CC(C)NCC(O)COc1cccc2[nH]ccc12</smiles> is A member of the class of indols which is the 2-hydroxy-3-(isopropylamino)propyl ether derivative of 1H-indol-4-ol. It has the role of beta-adrenergic antagonist . It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of antiglaucoma drug . It has the role of serotonergic antagonist .  It is also related to or classified as secondary amine  . It is also related to or classified as indoles .


The molecule <smiles>[H]C(C(O)=O)=C(C)\C=C\C1(O)C(C)=CC(=O)CC1(C)C</smiles> <smiles>[H]C(C(O)=O)=C(C)\C=C\C1(O)C(C)=CC(=O)CC1(C)C</smiles> is any apo carotenoid sesquiterpenoid that is 3-methylpenta-2,4-dienoic acid substituted at position 5 by a 1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl group and in which the acyclic double bond between positions 4 and 5 has E-configuration. It is a conjugate acid of abscisates . It is also related to or classified as tertiary allylic alcohol  . It is also related to or classified as apo carotenoid sesquiterpenoid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC(O)=C(O)C=C4)C=C(O)C2)C</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC(O)=C(O)C=C4)C=C(O)C2)C</smiles> is Eriodictyol 5-O-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1(N=C(C(=O)N1CC(=O)NC2=CC(=CC(=C2)OC)OC)C3=CC=CC=C3)C</smiles> <smiles>CC1(N=C(C(=O)N1CC(=O)NC2=CC(=CC(=C2)OC)OC)C3=CC=CC=C3)C</smiles> is N-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-5-oxo-4-phenyl-1-imidazolyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1C[C@@H]([C@@]2([C@@H]3[C@@]1([C@@H]4CC[C@@H]5C[C@@]4([C@H]3C(=O)O)CC5=C)OC2=O)C)O</smiles> is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 1alpha (4alpha using gibbane skeletal numbering).


The molecule <smiles>[H][C@@]12CC(=O)N1CCCS2</smiles> <smiles>[H][C@@]12CC(=O)N1CCCS2</smiles> is an organic heterobicyclic compound that consists of (6R)-5-thia-1-azabicyclo[4.2.0]octane bearing an 8-keto substituent. The parent of the class of cephams.  It is also related to or classified as cephams  . It is also related to or classified as natural product fundamental parent , saturated organic heterobicyclic parent .


The molecule <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]11O[C@H]1[C@H]3O</smiles> <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]11O[C@H]1[C@H]3O</smiles> is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3 and 7 and an epoxy group across positions 5 and 6 (the 3beta,5alpha,6alpha,7alpha stereoisomer). It has been isolated from Aspergillus ochraceus as well as Penicillium commune. It has the role of Aspergillus metabolite . It has the role of Penicillium metabolite .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as epoxy steroid , ergostanoid .


The molecule <smiles>CCOC(=O)C1CCN(CC1)C(=C2C(=O)C3=CC=CC=C3C2=O)C</smiles> <smiles>CCOC(=O)C1CCN(CC1)C(=C2C(=O)C3=CC=CC=C3C2=O)C</smiles> is 1-[1-(1,3-dioxo-2-indenylidene)ethyl]-4-piperidinecarboxylic acid ethyl ester. It is also related to or classified as indanones , cyclic ketone .


The molecule <smiles>CC1([C@@H]([C@@H](CC(=C)[C@@]12CCC(=O)C=C2)O)Br)C</smiles> is a sesquiterpenoid isolated from the marine red algae, Laurencia scoparia. It has a role as an algal metabolite and a marine metabolite. It is an organobromine compound, a spiro compound, an olefinic compound, a sesquiterpenoid and a secondary alcohol.


The molecule <smiles>C[C@H]1[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSC[C@@H]4C(=O)N[C@@H](CS1)C(=O)N[C@@H](CNCCCC[C@H](NC(=O)[C@@H](C(SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CCC(=O)N)CCCCN)N)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC3=O)[C@H](C(=O)O)O)CC(=O)N)C(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N2)CC6=CC=CC=C6)CC7=CC=CC=C7)C(C)C)CC8=CC=CC=C8</smiles> is a 19-membered heterodetic cyclic peptide that is isolated from Streptoverticillium cinnamoneus. It exhibits antiproliferative properties and induces apoptosis in tumour cells and has been used for treatment of cystic fibrosis. It has a role as an antimicrobial agent, a bacterial metabolite and an apoptosis inducer. It is a heterodetic cyclic peptide and a macrocycle.


The molecule <smiles>Oc1cc2ccccc2[o+]c1-c1ccccc1</smiles> <smiles>Oc1cc2ccccc2[o+]c1-c1ccccc1</smiles> is an anthocyanidin cation that is flavylium substituted by a hydroxy group at position 3. It is also related to or classified as anthocyanidin cation  .


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO</smiles> is (6R,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-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)N1C(=NC(=N1)CC(=O)O)C2=CC=C(C=C2)Cl</smiles> is a member of the class of triazoles that is 1H-triazole that is substituted at positions 1, 3 and 5 by isopropyl, carboxymethyl and p-chlorophenyl groups, respectively. It has been found to produced bleaching of new growth on a variety of dicotyledonous weeds and is a potent inhibitor of Arabidopsis (Arabidopsis thaliana) seedling growth. It has a role as a plant growth retardant and a herbicide. It is an organochlorine compound, a member of triazoles and a monocarboxylic acid.


The molecule <smiles>COc1cc(cc(OC)c1O)C(=O)OC[C@H]1O[C@@H](Oc2cc(O)c(OC)c(OC)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>COc1cc(cc(OC)c1O)C(=O)OC[C@H]1O[C@@H](Oc2cc(O)c(OC)c(OC)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside compound having 4,5-dimethoxybenzene-1,3-diol as the anomeric and 4-hydroxy-3,5-dimethoxybenzoic acid as the substituent at position 6. It has been isolated from the stems of Gordonia chrysandra and exhibits  inhibitory effect on nitric oxide production. It has the role of metabolite . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester , dimethoxybenzene , monosaccharide derivative .


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=C2)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=C2)CO</smiles> is Naringenin 4'-O-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by beta-hydroxy groups at positions 3 and 6. It has been isolated from Aspergillus ochraceus. It has the role of Aspergillus metabolite . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 5beta-hydroxy steroid , ergostanoid .


The molecule <smiles>CC(=O)OC/C=C/C1=CC=CC=C1</smiles> is an acetate ester resulting from the formal condensation of cinnamyl alcohol with acetic acid. Found in cinnamon leaf oil. It has a role as a fragrance, a metabolite and an insecticide. It derives from a cinnamyl alcohol.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-alkyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-oleyl-sn-glycero-3-phosphate.


The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCC(=O)O)O)O</smiles> is a member of the class of resolvins that is (5E,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 4 and 17 (the 4S,17R-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a diol, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.


The molecule <smiles>c1ccc2[o+]cccc2c1</smiles> <smiles>c1ccc2[o+]cccc2c1</smiles> is A member of the class of chromenyliums that is chromene with a protonated oxygen. It is also related to or classified as chromenyliums .


The molecule <smiles>CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-42563. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C=CC(=C1)C=C)O</smiles> is a member of the class of phenols that is guaiacol in which the hydrogen para- to the hydroxy group is replaced by a vinyl group. It has a role as a pheromone, a flavouring agent and a plant metabolite.


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


The molecule <smiles>N=S=O</smiles> <smiles>N=S=O</smiles> is an imide in which an imino group and an oxo group are both attached to an atom of sulfur. It is also related to or classified as imide .


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


The molecule <smiles>C(CN=C(N)N)C(=O)O</smiles> is a guanidine compound bearing an N-(2-carboxyethyl) substituent. It is a creatine analogue that has been found to decreases plasma glucose levels It has a role as a hypoglycemic agent. It derives from a propionic acid. It is a tautomer of a 3-guanidinopropanoic acid zwitterion.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@@]7([C@H](O)C[C@@]65C)C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)O[C@@H]([C@@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@@]7([C@H](O)C[C@@]65C)C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)O[C@@H]([C@@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has the role of anti-inflammatory agent . It has the role of plant metabolite .   It is also related to or classified as carboxylic ester  . It is also related to or classified as beta-D-glucosiduronic acid , pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C=3OC(CC(=O)C3C=C2)C4=CC(O)=C(O)C=C4)C</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C=3OC(CC(=O)C3C=C2)C4=CC(O)=C(O)C=C4)C</smiles> is Isookaninrhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>NC(=O)NCO</smiles> <smiles>NC(=O)NCO</smiles> is A member of the class of ureas that is urea in which one of the amino hydrogens is replaced by a hydroxymethyl group. It is also related to or classified as ureas .


The molecule <smiles>CO[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O</smiles> <smiles>CO[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O</smiles> is an  ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3 and 5 and a methoxy group at position 6 (the 3beta,5alpha,6beta stereoisomer). It has been isolated from Aspergillus ochraceus. It has the role of Aspergillus metabolite . Its functional parent is cerevisterol . It is also related to or classified as ether  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 5alpha-hydroxy steroid , ergostanoid .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3Br)O)OP(=S)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphorothioate having 8-bromoguanine as the nucleobase (the Sp-stereoisomer). It has a role as a protein kinase agonist. It is a nucleoside 3',5'-cyclic phosphorothioate, an organobromine compound and a member of purines. It derives from a 3',5'-cyclic GMP.


The molecule <smiles>[H][C@@]12CC(=O)N1C=CS2</smiles> <smiles>[H][C@@]12CC(=O)N1C=CS2</smiles> is an organic heterobicyclic compound that consists of (5R)-4-thia-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of penems. Its functional parent is penam . It is also related to or classified as penems  .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-mannopyranose joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is N-acetyl-D-mannosamine . It is also related to or classified as acetamides , amino disaccharide , glycosylmannose derivative .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OP(=O)([O-])[O-])O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3-O-phospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol. It is a conjugate base of a 3-O-phospho-[2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->]n-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.


The molecule <smiles>C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5</smiles> is a member of the class of phenanthrolines that is 1,10-phenanthroline bearing two phenyl substituents at positions 4 and 7. It has a role as a chelator. It is a member of phenanthrolines and a member of benzenes.


The molecule <smiles>CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has the role of anti-inflammatory agent . It has the role of plant metabolite .   It is also related to or classified as carboxylic ester  . It is also related to or classified as beta-D-glucosiduronic acid , pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>CNC(=O)CCC(=O)C([O-])=O</smiles> <smiles>CNC(=O)CCC(=O)C([O-])=O</smiles> is N-methyl-2-oxoglutaramate. Its functional parent is 2-oxoglutaramate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)CC1=CC=CS1</smiles> is a cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and 2-thienylacetic acid. It is a member of thiophenes, a monocarboxylic acid amide and a L-cysteine derivative.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid.


The molecule <smiles>O1C(C1C/C=C/C/C=C/CC)CCCCCCCC(OC)=O</smiles> <smiles>O1C(C1C/C=C/C/C=C/CC)CCCCCCCC(OC)=O</smiles> is methyl 9,10-epoxy-12,15-octadecadienoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3O[C@@H](CC(=O)C3C=C2)C4=CC(O)=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3O[C@@H](CC(=O)C3C=C2)C4=CC(O)=C(O)C=C4)CO</smiles> is Isocoreopsin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an  ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at position 3 and 5 and an oxo group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from Aspergillus ochraceus. It has the role of Aspergillus metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 6-oxo steroid , 5alpha-hydroxy steroid , ergostanoid .


The molecule <smiles>CCOC(=O)C1=C(C(=C(S1)C)C(=O)NCCCN2CCOCC2)N</smiles> <smiles>CCOC(=O)C1=C(C(=C(S1)C)C(=O)NCCCN2CCOCC2)N</smiles> is 3-amino-5-methyl-4-[[3-(4-morpholinyl)propylamino]-oxomethyl]-2-thiophenecarboxylic acid ethyl ester. It is also related to or classified as thiophenes , aromatic amide .