The molecule <smiles>[H][C@]12O[C@@]1([H])[C@](O)(\C=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O)C=C(NC(=O)\C=C\C=C\C=C\C(C)CC)C2=O</smiles> <smiles>[H][C@]12O[C@@]1([H])[C@](O)(\C=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O)C=C(NC(=O)\C=C\C=C\C=C\C(C)CC)C2=O</smiles> is an epoxide isolated from Streptomyces sp. E-1511. An inhibitor of interleukin-1beta converting enzyme (ICE), it acts as an anti-inflammatory agent and an antibiotic. It has the role of antimicrobial agent . It has the role of anti-inflammatory agent . It has the role of EC 3.4.22.36 (caspase-1) inhibitor . It has the role of bacterial metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as epoxide  . It is also related to or classified as enol  . It is also related to or classified as cyclic ketone .


The molecule <smiles>C1=CC(=CC(=C1)C(=O)[O-])C(=O)CC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CNC4=O)O)O</smiles> is a 5-oxo monocarboxylic acid anion that is the conjugate base of futalosine. It is a conjugate base of a futalosine.


The molecule <smiles>C1=CC(=CC=C1[N+]#N)[As](=O)(O)O</smiles> is the aromatic diazonium ion corresponding to (p-aminophenyl)arsonic acid (arsanilic acid). It is an aromatic diazonium ion and an organoarsenic compound.


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> is A polyprenyl glycosyl phosphate consisting of N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosamine linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C5N=C(NC6=O)N)CO)O)OP(=O)(O)O)O)N</smiles> is a (2'->5')-dinucleotide comprising guanosine and adenosine connected by a 2'->5' linkage and with a phosphate group at the 3'-terminus. It is a (2'->5')-dinucleotide, an adenyl ribonucleotide and a guanyl ribonucleotide. It is a conjugate acid of a Gp[2'-5']Ap[3'](3-).


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


The molecule <smiles>[H][C@]12O[C@@]1([H])[C@@](O)(C=C(NC(=O)\C=C\C=C\CC(C)C)C2=O)\C=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O</smiles> <smiles>[H][C@]12O[C@@]1([H])[C@@](O)(C=C(NC(=O)\C=C\C=C\CC(C)C)C2=O)\C=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O</smiles> is A polyene antibiotic isolated from the fermentation broth of Streptomyces sp.E-1625 that exhibits inhibitory activity towards the recombinant human interleukin-1beta converting enzyme (ICE). It also shows weak antibacterial activity against strains like Enterococcus faecium, Staphylococcus aureus and Bacillus subtilis. It has the role of metabolite . It has the role of antibacterial agent . It has the role of anti-inflammatory agent . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as enol  .  It is also related to or classified as enamide  . It is also related to or classified as polyene antibiotic , cyclic ketone .


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)[NH3+])O)O</smiles> is a cationic sphingoid that is the conjugate acid of phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a phytosphingosine.


The molecule <smiles>C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)CN2)C4=CC=CC=C4</smiles> is an azaspiro compound that is 1,7-diazaspiro[4.5]decan-2-one carrying additional phenyl and 1-{[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl substituents at position 8. Used (in the form of the hydrochloride hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It is an ether, an azaspiro compound, a member of pyrrolidin-2-ones, a member of piperidines and an organofluorine compound. It is a conjugate base of a rolapitant(1+).


The molecule <smiles>[N+]</smiles> <smiles>[N+]</smiles> is nitrogen(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as monoatomic nitrogen .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O</smiles> is a glucotriose consisting of three beta-D-gluopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a beta-cellobiose.


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@]12C=C(C)C[C@@]3(Oc4ccc(O)cc14)C(=O)C=CC(=O)[C@]23CC=C(C)C</smiles> <smiles>[H][C@]12C=C(C)C[C@@]3(Oc4ccc(O)cc14)C(=O)C=CC(=O)[C@]23CC=C(C)C</smiles> is an organic heterotetracyclic compound that is 9,9a-dihydro-9,4a-prop[1]enoxanthene-1,4-dione substituted by a hydroxy group at position 7, a methyl group at position 12 and a prenyl group at position 9a. Isolated from the root barks of Ehretia buxifolia, it exhibits antisnake venom activity. It has the role of metabolite . It has the role of antidote . It is also related to or classified as phenols  . It is also related to or classified as cyclic ether , organic heterotetracyclic compound , cyclic ketone .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)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 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z)-3-oxoicosatrienoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an icosanoyl-CoA. It is a conjugate acid of an (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA(4-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotetraosylceramide having beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.


The molecule <smiles>CS(=O)(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)F</smiles> <smiles>CS(=O)(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)F</smiles> is (6R,7R,8R)-7-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-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]1O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> is A polyprenyl glycosyl phosphate consisting of the trisaccharide alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z)-eicosenoyl-CoA. It is a monounsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z)-eicosenoyl-CoA.


The molecule <smiles>CSCCCC(N)C([O-])=O</smiles> <smiles>CSCCCC(N)C([O-])=O</smiles> is the alpha-amino-acid anion that is the conjugate base of homomethionine obtained by deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion , sulfur-containing amino-acid anion .


The molecule <smiles>C([C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O</smiles> is dianion of D-ribitol 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-ribitol 5-phosphate.


The molecule <smiles>Oc1cc(O)c2oc3c(oc2c1)c(O)cc1oc2c(O)cc(O)cc2oc31</smiles> <smiles>Oc1cc(O)c2oc3c(oc2c1)c(O)cc1oc2c(O)cc(O)cc2oc31</smiles> is A phlorotannin that is [1,4]benzodioxino[2,3-a]oxanthrene substituted by hydroxy groups at positions 1, 3, 6, 9 and 11. Isolated from the brown alga Ecklonia stolonifera, it exhibits radical scavenging activity. It has the role of metabolite . It has the role of radical scavenger . Its functional parent is phloroglucinol . It is also related to or classified as oxacycle , organic heteropentacyclic compound , phlorotannin .


The molecule <smiles>CCC/C=C/C1=CC2=C(O1)C=C(C(=C2C=O)O)CC=C(C)C</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a prenyl group at position 6 and a pent-1-en-1-yl group at position 2. Isolated from Chaetomium globosum, it exhibits radical scavenging activity. It has a role as a radical scavenger and a Chaetomium metabolite. It is a member of 1-benzofurans, an aldehyde and a member of phenols.


The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+])O</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl]-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 6. It has a role as a metabolite.


The molecule <smiles>Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc(O)cc(O)c4Oc23)c1</smiles> <smiles>Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc(O)cc(O)c4Oc23)c1</smiles> is A phlorotannin that is oxanthrene-1,3,6,8-tetrol substituted by a 3,5-dihydroxyphenoxy moiety at position 4. Isolated from the marine brown alga, Ecklonia cava, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite . Its functional parent is phloroglucinol . It is also related to or classified as phlorotannin .


The molecule <smiles>C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]</smiles> is a tetracarboxylic acid anion that is the conjugate base of gadoteric acid. It is a conjugate base of a gadoteric acid.


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)OC(=O)C)O)O)O)C=CC=C3O</smiles> is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a (1-O-acetyl)-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a C-glycosyl compound, a member of anthracenes and a polyphenol.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(=C2)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(=C2)C(O)=O</smiles> is A tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid. It has the role of metabolite . Its functional parent is pentalenene . It is a conjugate acid of 1-deoxypentalenate . It is also related to or classified as sesquiterpenoid , carbotricyclic compound , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide that is alpha-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. Its functional parent is alpha-D-glucose . Its functional parent is N-acetyl-beta-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3S,9S,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C(C(C)=O)/C(=C\C(=O)OC)[C@]3(C)CC[C@@]21C)C(=O)OC</smiles> <smiles>[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C(C(C)=O)/C(=C\C(=O)OC)[C@]3(C)CC[C@@]21C)C(=O)OC</smiles> is A tetracyclic triterpenoid that is 3,24-dinor-2,4-seco-friedelan-1(10),5,7-triene substituted by methoxycarbonyl groups at positions 2 and 29 and an oxo group at position 4. Isolated from the root bark of Hippocratea excelsa, it exhibits anti-protozoal activity against Giardia intestinalis. It has the role of metabolite . It has the role of antiprotozoal drug . It is also related to or classified as methyl ester  .  It is also related to or classified as enoate ester  . It is also related to or classified as tetracyclic triterpenoid , methyl ketone .


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


The molecule <smiles>C[C@@H](C(=O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O)O</smiles> is the product from the formal condensation of the alcohol group of L-lactic acid with the terminal phosphate group of guanosine 5'-diphosphate. It is a carboxyalkyl phosphate and a member of guanosines. It is a conjugate acid of a L-lactyl-2-diphospho-5'-guanosine(3-).


The molecule <smiles>C1=CC(=NC=C1CC2=CNC3=C2C=C(C=N3)Cl)NCC4=CN=C(C=C4)C(F)(F)F</smiles> is a pyrrolopyridine that is 5-chloro-1H-pyrrolo[2,3-b]pyridine which is substituted by a [6-({[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)pyridin-3-yl]methyl group at position 3. It is a potent multi-targeted receptor tyrosine kinase inhibitor of CSF-1R, KIT, and FLT3 (IC50 of 20 nM, 10 nM and 160 nM, respectively). Approved by the FDA for the treatment of adult patients with symptomatic tenosynovial giant cell tumor (TGCT). It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a pyrrolopyridine, an organochlorine compound, an aminopyridine, an organofluorine compound and a secondary amino compound.


The molecule <smiles>S1C(N(N=O)C(SC1C)C)C</smiles> <smiles>S1C(N(N=O)C(SC1C)C)C</smiles> is N-Nitrosothialdine. It is also related to or classified as organic heteromonocyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)C</smiles> is A hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D3, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone. It has the role of geroprotector . It has the role of human metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as steroid hormone , seco-cholestane , D3 vitamins , hydroxy seco-steroid .


The molecule <smiles>CCCCC/C=C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)[O-]</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 15-deoxy-Delta(12,14)-prostaglandin J2. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-deoxy-Delta(12,14)-prostaglandin J2.


The molecule <smiles>[H][C@@]12[NH+]3CC[C@]11C(Nc4cc(OC)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC</smiles> <smiles>[H][C@@]12[NH+]3CC[C@]11C(Nc4cc(OC)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC</smiles> is conjugate acid of 16-methoxytabersonine arising from protonation of the endocyclic tertiary amino group. It is a conjugate acid of 16-methoxytabersonine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C=CC=C1C(NCC(O)=O)=O</smiles> <smiles>O1C=CC=C1C(NCC(O)=O)=O</smiles> is A glycine derivative that is the carboxamide obtained by the formal condensation of the amino group of glycine with 2-furoic acid. It has the role of human metabolite . Its functional parent is 2-furoic acid . It is a conjugate acid of N-(2-furoyl)glycinate . It is also related to or classified as N-acylglycine  . It is also related to or classified as furans .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O)O)N</smiles> is 2-Deoxy-D-streptamine glycosylated at the 4-oxygen with a 6-amino-alpha-D-glucosaminyl group. It has a role as an antibacterial agent. It is a 2,6-dideoxy-alpha-D-glucoside and an aminoglycoside. It is a conjugate base of a neamine(4+).


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)CCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and an undecanoic acid.


The molecule <smiles>CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)-c1ccc(Cl)cc1</smiles> <smiles>CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)-c1ccc(Cl)cc1</smiles> is A member of the class of pyrroles that is 4-bromo-1H-pyrrole-3-carbonitrile which is substituted at positions 1, 2 and 5 by ethoxymethyl, p-chlorophenyl and trifluoromethyl groups, respectively. A proinsecticide used for termite control and crop protection against several insects and mite pests. It has the role of proinsecticide . It has the role of proacaricide . Its functional parent is tralopyril . It is also related to or classified as hemiaminal ether  . It is also related to or classified as nitrile  . It is also related to or classified as organochlorine insecticide , pyrroles , organochlorine acaricide , organofluorine insecticide , organofluorine acaricide , monochlorobenzenes .


The molecule <smiles>NC(CCC(O)=O)C(O)=O</smiles> <smiles>NC(CCC(O)=O)C(O)=O</smiles> is an alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2. It has the role of fundamental metabolite . It is a conjugate acid of glutamate(1-) . It is also related to or classified as polar amino acid  . It is also related to or classified as alpha-amino acid  .


The molecule <smiles>C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O</smiles> is a C19-gibberellin, initially identified in Gibberella fujikuroi. It has a role as a plant metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A1(1-).


The molecule <smiles>OCC1OC(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(CO)C4O)OC5C(O)C(OC(CO)C5O)OC6C(O)C(OC(CO)C6O)OC7C(O)C(O)OC(CO)C7O)C(O)C(O)C1O</smiles> <smiles>OCC1OC(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(CO)C4O)OC5C(O)C(OC(CO)C5O)OC6C(O)C(OC(CO)C6O)OC7C(O)C(O)OC(CO)C7O)C(O)C(O)C1O</smiles> is A glucoheptaose consisting of seven D-glucopyranose units joined by sequential beta-(1->3) linkages. It is also related to or classified as glucoheptaose .


The molecule <smiles>O1C=CC=C1C(NCC([O-])=O)=O</smiles> <smiles>O1C=CC=C1C(NCC([O-])=O)=O</smiles> is A monocarboxylic acid anion that is the conjugate base of N-(2-furoyl)glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as N-acylglycinate  .


The molecule <smiles>CC(=CCC1=C2C(=CC=C1)NC3=CC=CC(=C3N2)C(=O)[O-])C</smiles> is a monocarboxylic acid anion that is the conjugate base of 5,10-9-dimethylallyldihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5,10-dihydro-9-dimethylallylphenazine-1-carboxylic acid.


The molecule <smiles>O[C@H]1C([C@@H]([C@@]2(C3C(C[C@@]1(C2=O)[H])=C4[C@](CC3)([C@@H](OC(O)C4)C=5C=COC5)C)C)CC(OC)=O)(C)C</smiles> <smiles>O[C@H]1C([C@@H]([C@@]2(C3C(C[C@@]1(C2=O)[H])=C4[C@](CC3)([C@@H](OC(O)C4)C=5C=COC5)C)C)CC(OC)=O)(C)C</smiles> is 3,16-Dideoxymexicanolide-3alpha-diol. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC1=NN(C(=O)C1=CC=CC2=CC=CO2)C3=CC=C(C=C3)C(=O)OC(C)C</smiles> <smiles>CC1=NN(C(=O)C1=CC=CC2=CC=CO2)C3=CC=C(C=C3)C(=O)OC(C)C</smiles> is 4-[4-[3-(2-furanyl)prop-2-enylidene]-3-methyl-5-oxo-1-pyrazolyl]benzoic acid propan-2-yl ester. It is also related to or classified as isopropyl ester  .


The molecule <smiles>NC(CCC([O-])=O)C([O-])=O</smiles> <smiles>NC(CCC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion that is the conjugate base of glutamate(1-). It has the role of fundamental metabolite . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O</smiles> is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 7 and 10 of a twelve-membered ring are each substituted with a carboxymethyl group. It has a role as a chelator. It derives from a hydride of a 1,4,7,10-tetraazacyclododecane.


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


The molecule <smiles>CCC(=O)OC1=CC=C(C=C1)NC(=O)C2=CC=CO2</smiles> <smiles>CCC(=O)OC1=CC=C(C=C1)NC(=O)C2=CC=CO2</smiles> is propanoic acid [4-[[2-furanyl(oxo)methyl]amino]phenyl] ester. It is also related to or classified as furans , aromatic amide .


The molecule <smiles>[C@@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(CO/C=C\CCCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>[C@@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(CO/C=C\CCCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C(O)=C3C[C@H](O)[C@H](OC3=C2)C4=CC(O)=C(O)C=C4)C/C=C/C5=CC=C(O)C=C5)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C(O)=C3C[C@H](O)[C@H](OC3=C2)C4=CC(O)=C(O)C=C4)C/C=C/C5=CC=C(O)C=C5)CO</smiles> is Sachaliside 2. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H](C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl</smiles> is a methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configuration. It is a proherbicide (by hydrolysis of the methyl ester) for the herbicide haloxyfop-P, the most active enantiomer of the racemic herbicide haloxyfop. It has a role as a proherbicide, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an agrochemical. It derives from a haloxyfop-P. It is an enantiomer of a (S)-haloxyfop-methyl.


The molecule <smiles>O=C1OC([C@@]2(C(=C)[C@]34O[C@@]56C(=O)O[C@@]([C@H]3O)(C)C([C@@]6([C@@]4(C)[C@@H](C2)OC(=O)C)C(=O)O[C@@H]5C)=C)C=C1)(C)C</smiles> <smiles>O=C1OC([C@@]2(C(=C)[C@]34O[C@@]56C(=O)O[C@@]([C@H]3O)(C)C([C@@]6([C@@]4(C)[C@@H](C2)OC(=O)C)C(=O)O[C@@H]5C)=C)C=C1)(C)C</smiles> is 7-acetoxydehydroaustinol. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>OC(=O)CN1C(=NC=C1[N+]([O-])=O)C</smiles> <smiles>OC(=O)CN1C(=NC=C1[N+]([O-])=O)C</smiles> is 1-Carboxymethylmetronidazole. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>NC(=O)NCCC[C@H]([NH3+])C([O-])=O</smiles> <smiles>NC(=O)NCCC[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of L-citrulline having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of Daphnia magna metabolite . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>Cn1cncc1C[C@H](NC(=O)CCN)C(O)=O</smiles> <smiles>Cn1cncc1C[C@H](NC(=O)CCN)C(O)=O</smiles> is A dipeptide comprising of beta-alanine and 3-methyl-L-histidine units. It has the role of animal metabolite . It has the role of mouse metabolite .  It is also related to or classified as dipeptide  . It is also related to or classified as beta-alanine derivative .


The molecule <smiles>COC1=C(C=C(C=C1)/C=C/C(=O)O)OC</smiles> is a methoxycinnamic acid that is trans-cinnamic acid substituted by methoxy groups at positions 3' and 4' respectively. It derives from a trans-cinnamic acid.


The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)CO</smiles> <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)CO</smiles> is A neopterin where positions C-7 and C-8 have been hydrogenated. It has the role of metabolite . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as neopterins , dihydropterin .


The molecule <smiles>CC(C)c1ccc(C)cc1OS(O)(=O)=O</smiles> <smiles>CC(C)c1ccc(C)cc1OS(O)(=O)=O</smiles> is an organic sulfate of thymol. It has the role of human xenobiotic metabolite . Its functional parent is thymol . It is a conjugate acid of thymol sulfate(1-) . It is also related to or classified as monoterpenoid , aryl sulfate .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>CCCCCCCCC(C(=O)O)Br</smiles> is a bromo fatty acid that is decanoic acid carrying a single bromo substituent at position 2. It is a bromo fatty acid, a medium-chain fatty acid, a straight-chain fatty acid and a 2-bromocarboxylic acid.


The molecule <smiles>C(CCCCCCCC)CCCCC([O-])=O</smiles> <smiles>C(CCCCCCCC)CCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as long-chain fatty acid anion  .  It is also related to or classified as omega-methyl fatty acid anion  . It is also related to or classified as 2,3-saturated fatty acid(1-)  . It is also related to or classified as fatty acid anion 14:0  . It is also related to or classified as 2-saturated fatty acid anion  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5</smiles> is an aporphine alkaloid that exhibits anti-cancer, trypanocidal and antiplasmodial activites. It has a role as an antineoplastic agent, a trypanocidal drug and an antiplasmodial drug. It is an oxacycle, an organic heteropentacyclic compound and an aporphine alkaloid. It derives from a hydride of an aporphine.


The molecule <smiles>CCC(=O)OP([O-])([O-])=O</smiles> <smiles>CCC(=O)OP([O-])([O-])=O</smiles> is dianion of propanoyl phosphate arising from deprotonation of both OH groups of the phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[C@@]12([C@@](C3=C(C=C(OS(=O)(=O)O)C=C3)CC1)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H].C1CNCCN1</smiles> <smiles>[C@@]12([C@@](C3=C(C=C(OS(=O)(=O)O)C=C3)CC1)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H].C1CNCCN1</smiles> is estropipate. Its functional parent is estrone . It is also related to or classified as steroid sulfate , piperazinium salt .


The molecule <smiles>CC(C)c1ccc(C)cc1O</smiles> <smiles>CC(C)c1ccc(C)cc1O</smiles> is A phenol that is a natural monoterpene derivative of cymene. It has the role of volatile oil component .  It is also related to or classified as phenols  . It is also related to or classified as monoterpenoid .


The molecule <smiles>O([C@@H]1[C@H](O)C(O)[C@@H](OC1C)OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O[C@@H]5OC([C@H](O)[C@H](O)C5O)C)C4)C6=CC=C(O)C=C6)C(O)C(O)[C@H]2O)[C@@H]7OC([C@H](O)[C@H](O)C7O)C</smiles> <smiles>O([C@@H]1[C@H](O)C(O)[C@@H](OC1C)OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O[C@@H]5OC([C@H](O)[C@H](O)C5O)C)C4)C6=CC=C(O)C=C6)C(O)C(O)[C@H]2O)[C@@H]7OC([C@H](O)[C@H](O)C7O)C</smiles> is Kaempferol 3-isorhamninoside-7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C</smiles> is a sulfone that is dapsone in which both of the amino groups been acetylation. An antimicrobial drug, it also has antimalarial activity. It has a role as an antimicrobial drug and an antimalarial. It is a sulfone, a secondary carboxamide, a member of acetamides and an anilide. It derives from a dapsone.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> is A vitamin D supplement and has been isolated from alfalfa. It has the role of rodenticide . It has the role of bone density conservation agent . It has the role of nutraceutical . It has the role of plant metabolite . It is also related to or classified as vitamin D , seco-ergostane , hydroxy seco-steroid .


The molecule <smiles>S(=O)(=O)(CC1=NC=C(C(OC)=C1C)C)C=2NC3=C(N2)C=CC(OC)=C3</smiles> <smiles>S(=O)(=O)(CC1=NC=C(C(OC)=C1C)C)C=2NC3=C(N2)C=CC(OC)=C3</smiles> is Omeprazole sulfone. It is also related to or classified as sulfoxide  . It is also related to or classified as benzimidazoles .


The molecule <smiles>[H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2N(CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C</smiles> <smiles>[H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2N(CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C</smiles> is A morphinane alkaloid that is 7,8-dihydromorphine 6-O-methyl ether in which positions 6 and 14 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-hydroxy-3,3-dimethylbutan-2-yl group. It is highly effective for the treatment of opioid use disorder and is also increasingly being used in the treatment of chronic pain. It has the role of kappa-opioid receptor antagonist . It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist . It has the role of delta-opioid receptor antagonist . It is also related to or classified as morphinane alkaloid .


The molecule <smiles>C=CCCC(=NO)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxypent-4-enethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite.


The molecule <smiles>C1(=C(C=C(C)C=C1)OS([O-])(=O)=O)C(C)C</smiles> <smiles>C1(=C(C=C(C)C=C1)OS([O-])(=O)=O)C(C)C</smiles> is A phenyl sulfate oxoanion that is the conjugate base of thymol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has the role of human xenobiotic metabolite . Its functional parent is thymol . It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>O=C1OCC2=CC[C@@H]3[C@@]([C@]2(C1)O)(CCC[C@@]3(C(=O)O)C)C</smiles> <smiles>O=C1OCC2=CC[C@@H]3[C@@]([C@]2(C1)O)(CCC[C@@]3(C(=O)O)C)C</smiles> is Oidiolactone F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)[C@H]1CC[C@H](C)C[C@@H]1O</smiles> <smiles>CC(C)[C@H]1CC[C@H](C)C[C@@H]1O</smiles> is A p-menthan-3-ol which has (1S,2R,5S)-stereochemistry. In contrast to (-)-menthol, the (+)-enantiomer occurs only rarely in nature. It is also related to or classified as p-menthan-3-ol  .


The molecule <smiles>CCCCCCC=O</smiles> is an n-alkanal resulting from the oxidation of the alcoholic hydroxy group of heptan-1-ol to the corresponding aldehyde. An endogenous aldehyde coming from membrane lipid oxidation, it is found in the blood of lung cancer patients and has been regarded as a potential biomarker of lung cancer. It has a role as a biomarker. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde.


The molecule <smiles>[Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C</smiles> <smiles>[Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C</smiles> is an organic chloride salt that is the monochloride salt of crystal violet cation. It has been used in creams for the topical treatment of bacterial and fungal infections, being effective against some Gram-positive bacteria (notably Staphylococcus species) and some pathogenic fungi (including Candida species) but use declined following reports of animal carcinogenicity. It has also been used for dying wood, silk, and paper, as well as a histological stain. It has the role of antibacterial agent . It has the role of anthelminthic drug . It has the role of antifungal agent . It has the role of antiseptic drug . It has the role of histological dye . It is also related to or classified as organic chloride salt .


The molecule <smiles>O=C1CCOC1</smiles> <smiles>O=C1CCOC1</smiles> is an oxalane substituted by an oxo group at position 3. Its functional parent is oxolane . It is also related to or classified as tetrahydrofuranone .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC=2C=CC=CC2</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC=2C=CC=CC2</smiles> is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-phenyl-N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. Its functional parent is (Z)-desulfoglucotropeolin . Its functional parent is desulfoglucotropeolin . It is a conjugate acid of glucotropeolin(1-) . It is also related to or classified as benzenes , aralkylglucosinolic acid .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(C)(C)C[C@@]21[H]</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(C)(C)C[C@@]21[H]</smiles> is oleanane. It is also related to or classified as triterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a compound whose structure comprises a 2,3-dimethoxy-5-methylbenzoquinone nucleus, common to ubiquinones; and a side chain of seven isoprenoid units.


The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS([O-])(=O)=O</smiles> <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS([O-])(=O)=O</smiles> is conjugate base of D-glucose 6-sulfate; major species at pH 7.3. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1C(C)C)=O)CC2=CC=CC=C2)C)CC3=COC=C3)CC4=CC=CC=C4)C</smiles> <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1C(C)C)=O)CC2=CC=CC=C2)C)CC3=COC=C3)CC4=CC=CC=C4)C</smiles> is Endolide C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C(C1=C(O)C(=C(OC)C=C1O)C[C@@H](C(=C)C)CC=C(C)C)/C=C/C2=C(O)C=C(O)C=C2</smiles> <smiles>O=C(C1=C(O)C(=C(OC)C=C1O)C[C@@H](C(=C)C)CC=C(C)C)/C=C/C2=C(O)C=C(O)C=C2</smiles> is (2 ́ ́S)-5 ́-Lavandulyl-4 ́-methoxy-2,4,2 ́,6 ́-tetrahydroxylchalcone. It is also related to or classified as chalcones  .


The molecule <smiles>[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O</smiles> <smiles>[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O</smiles> is A 1-(Z)-alk-1-enyl-sn-glycero-3-phosphocholine in which the alk-1-enyl group is specified as (1Z)-octadecenyl. It is also related to or classified as lysophosphatidylcholine P-18:0  .


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


The molecule <smiles>C(CCN)C[C@@H](C(=O)NCC(=O)O)N</smiles> is a dipeptide formed from L-lysine and glycine residues. It has a role as a metabolite. It derives from a L-lysine and a glycine.


The molecule <smiles>CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C</smiles> <smiles>CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C</smiles> is resmethrin. It has the role of agrochemical . It has the role of pyrethroid ester insecticide . Its functional parent is chrysanthemic acid . It is also related to or classified as furans , cyclopropanecarboxylate ester .


The molecule <smiles>C12=C3C(=CC=C2OC(CC1)(C)C)[C@]4([C@@](O3)(C=5C=CC(O)=CC5OC4)[H])[H]</smiles> <smiles>C12=C3C(=CC=C2OC(CC1)(C)C)[C@]4([C@@](O3)(C=5C=CC(O)=CC5OC4)[H])[H]</smiles> is A prenylated member of the class of  pterocarpans and an organic heteropentacyclic compound that is 2,3,6b,12b-tetrahydro-1H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-10-ol in which both of the hydrogens at position 3 have been replaced by methyl groups (the R,R stereoisomer). It is found in found in the seeds of Phaseolus vulgaris (French bean)  and in the stems of Erythrina subumbrans. It has the role of plant metabolite . It is also related to or classified as pterocarpans  . It is also related to or classified as phenols  . It is also related to or classified as organic heteropentacyclic compound .


The molecule <smiles>CC(C)C[C@H](NC(=O)CN)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)CN)C(O)=O</smiles> is A dipeptide composed of glycine and L-leucine joined by a peptide linkage. It has the role of metabolite . Its functional parent is glycine . Its functional parent is L-leucine . It is also related to or classified as dipeptide  .


The molecule <smiles>CN(C)CC1=CNC2=CC=CC=C21</smiles> is an aminoalkylindole that is indole carrying a dimethylaminomethyl substituent at postion 3. It has a role as a plant metabolite, a serotonergic antagonist, an antiviral agent and an antibacterial agent. It is an aminoalkylindole, an indole alkaloid and a tertiary amino compound. It is a conjugate base of a gramine(1+).


The molecule <smiles>C(CC[NH3+])CC[NH+](C)C</smiles> <smiles>C(CC[NH3+])CC[NH+](C)C</smiles> is major microspecies at pH 7.3. Its functional parent is cadaverine(2+) . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)[H])C</smiles> is A bile acid anion that is the conjugate base of hyocholic acid, obtained bye deprotonation of the carboxy group; major species at pH 7.3. It has the role of mouse metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite . It is also related to or classified as bile acid anion .


The molecule <smiles>CC1([C@H]([C@H]1C(=O)O)C=C(Br)Br)C</smiles> is an organobromine compound consisting of cyclopropanecarboxylic acid having a 2,2-dibromovinyl group at the 3-position and two methyl groups at the 2-position. It is an organobromine compound and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.


The molecule <smiles>C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO</smiles> is an N-glycosylzeatin that is trans-zeatin having a beta-D-glucopyranosyl residue attached at position N-9. It has a role as a plant metabolite. It is a N-glycosylzeatin and a glucosyl-N(6)-isopentenyladenine.


The molecule <smiles>C(=O)(CCN)N[C@@H](CCCCN)C(=O)[O-].[H+]</smiles> <smiles>C(=O)(CCN)N[C@@H](CCCCN)C(=O)[O-].[H+]</smiles> is A dipeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of beta-alanyl-L-lysine. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>CCC1CC1C/C=C\\C[C@H]([C@@H](CC)C(=O)[O-])O</smiles> is the conjugate base of alpha-mycolic acid type-3 (V). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond and a distal cis-cyclopropyl group in the meromycolic chain.


The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@@]5([C@](O)(C([C@H](O)CC5)(C)C)CC[C@]4(O3)C)C</smiles> <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@@]5([C@](O)(C([C@H](O)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is Arisugacin E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCC(N)C(O)=O</smiles> <smiles>CCCCCCC(N)C(O)=O</smiles> is an alpha-amino fatty acid that is caprylic acid which is substituted at position 2 by an amino group. It has the role of human metabolite . It is a conjugate acid of 2-aminooctanoate . It is also related to or classified as alpha-amino fatty acid .


The molecule <smiles>CC(C)C(C(O)=O)c1ccc(Cl)cc1</smiles> <smiles>CC(C)C(C(O)=O)c1ccc(Cl)cc1</smiles> is A monocarboxylic acid consisting of isovaleric acid having a 4-chlorophenyl group at the 2-position. Its functional parent is isovaleric acid . It is also related to or classified as monocarboxylic acid , monochlorobenzenes .


The molecule <smiles>C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O</smiles> is enalapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid. Enalaprilat is an angiotensin-converting enzyme (ACE) inhibitor and is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is given by intravenous injection, usually as the dihydrate. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a dicarboxylic acid and a dipeptide.


The molecule <smiles>[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C(O)=O)[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2</smiles> <smiles>[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C(O)=O)[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2</smiles> is limonin 17-beta-D-glucoside. Its functional parent is limonin . It is a conjugate acid of limonin 17-beta-D-glucoside(1-) . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>C[C@]12CC[C@@H]([C@@H]1C[C@@H]([C@@]3([C@@H]2CC[C@H]4[C@]3([C@H](C[C@@H]5[C@@]4(CCCC5(C)C)C)O)C)C)O)C(C)(C)O</smiles> is a hopanoid that is hopane substituted by hydroxy groups at positions 7, 15 and 22 respectively (the 7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a triol.


The molecule <smiles>C(=O)([O-])C(CCCCCC)[NH3+]</smiles> <smiles>C(=O)([O-])C(CCCCCC)[NH3+]</smiles> is an alpha-amino acid zwitterion that is 2-aminooctanoic acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>CC1(C)C(\C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1</smiles> <smiles>CC1(C)C(\C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1</smiles> is A carboxylic ester obtained by formal condensation between 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It has the role of agrochemical . It has the role of pyrethroid ester insecticide . It has the role of pyrethroid ester acaricide . Its functional parent is 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid . It is also related to or classified as nitrile  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as aromatic ether , cyclopropanecarboxylate ester .


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


The molecule <smiles>O1C=2C(=C(OC)C(=C(OC)C2)C=3C(=O)C(OC)=C(OC3)C)C(=O)C=C1C4=CC=CC=C4</smiles> <smiles>O1C=2C(=C(OC)C(=C(OC)C2)C=3C(=O)C(OC)=C(OC3)C)C(=O)C=C1C4=CC=CC=C4</smiles> is 5-O-Methylhoslundin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>N1([C@H](C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)OC)OC)C</smiles> <smiles>N1([C@H](C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)OC)OC)C</smiles> is A benzylisoquinoline alkaloid that is 1,2,3,4-tetrahydroisoquinolin-7-ol which is substituted by 3,4-dimethoxybenzyl, methyl, and methoxy groups at positions 1, 2, and 6, respectively (the 1S enantiomer).   It is also related to or classified as phenols  . It is also related to or classified as benzylisoquinoline alkaloid , benzyltetrahydroisoquinoline , aromatic ether , tertiary amino compound .


The molecule <smiles>CN1C(=O)C(SC1=O)NC2=CC=CC=C2C(=O)O</smiles> <smiles>CN1C(=O)C(SC1=O)NC2=CC=CC=C2C(=O)O</smiles> is 2-[(3-methyl-2,4-dioxo-5-thiazolidinyl)amino]benzoic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[NH+]1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)C=C4</smiles> is the conjugate acid of morphinone arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a morphinone.


The molecule <smiles>CC(=O)NCC[C@H]([NH3+])C([O-])=O</smiles> <smiles>CC(=O)NCC[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of N(4)-acetyl-L-2,4-diaminobutyric acid having an anionic carboxy group and a protonated nitrogen. It is also related to or classified as amino-acid zwitterion .


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


The molecule <smiles>Oc1ccc(cc1)[C@@H](N1C[C@H](NC(=O)C(=N/[O-])\c2ccc(O)cc2)C1=O)C([O-])=O</smiles> <smiles>Oc1ccc(cc1)[C@@H](N1C[C@H](NC(=O)C(=N/[O-])\c2ccc(O)cc2)C1=O)C([O-])=O</smiles> is A monocarboxylic acid anion obtained by deprotonation of the carboxy and oxime OH groups of nocardicin E. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of antimicrobial agent . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O</smiles> <smiles>C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O</smiles> is A dipeptide formed from L-proline and L-alanine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


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


The molecule <smiles>CCCCCC(C(C(/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O)O)O</smiles> is a trihydroxyicosatrienoate that is the conjugate base of 13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoic acid.


The molecule <smiles>CCOC(=O)C1CCC(=O)CC1</smiles> <smiles>CCOC(=O)C1CCC(=O)CC1</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 4-oxocyclohexanecarboxylic acid with ethanol. Its functional parent is 4-oxocyclohexanecarboxylic acid .  It is also related to or classified as ethyl ester  . It is also related to or classified as cyclohexanones , cyclohexanecarboxylate ester .


The molecule <smiles>CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)C(=CC3=CC(=C(C=C3)OC)OC)C#N</smiles> <smiles>CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)C(=CC3=CC(=C(C=C3)OC)OC)C#N</smiles> is 2-[[2-cyano-3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>OC([C@@H](NC(=O)CCCCCCCCCCCCCCC)CS)=O</smiles> <smiles>OC([C@@H](NC(=O)CCCCCCCCCCCCCCC)CS)=O</smiles> is A palmitoyl-L-cysteine in which the palmitoyl group is attached to the nitrogen via an amide linkage. It is also related to or classified as palmitoyl-L-cysteine .


The molecule <smiles>CC1=CC(=C(N1CC2=CC=CO2)C)C(=O)COC(=O)C3=CC=NC=C3</smiles> <smiles>CC1=CC(=C(N1CC2=CC=CO2)C)C(=O)COC(=O)C3=CC=NC=C3</smiles> is 4-pyridinecarboxylic acid [2-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>CCC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid.


The molecule <smiles>CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O</smiles> <smiles>CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O</smiles> is A sulfonamide formed by condensation of the carboxylic group of 4-chloro-3-sulfamoylbenzoic acid with the amino group of 2-methyl-2,3-dihydro-1H-indol-1-amine. It has the role of diuretic . It has the role of antihypertensive agent . Its functional parent is benzamide .  It is also related to or classified as sulfonamide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as indoles .


The molecule <smiles>C1=2C([O+]=C(C3=CC(=C(C(=C3)OC)O)O)C(=C1)[O-])=CC(=CC2[O-])O</smiles> <smiles>C1=2C([O+]=C(C3=CC(=C(C(=C3)OC)O)O)C(=C1)[O-])=CC(=CC2[O-])O</smiles> is major microspecies at pH 7.3. It is also related to or classified as anthocyanidin betaine  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@@H](NC([C@H]1[NH2+]CCC1)=O)(C(=O)[O-])C</smiles> <smiles>[C@@H](NC([C@H]1[NH2+]CCC1)=O)(C(=O)[O-])C</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Pro-Ala. Major species at pH 7.3. It has the role of metabolite . It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A hydroxybutanoyl-CoA having 3-hydroxybutanoyl as the S-acyl component. It has the role of mouse metabolite . Its functional parent is butyryl-CoA . Its functional parent is 3-hydroxybutyric acid . It is a conjugate acid of 3-hydroxybutanoyl-CoA(4-) .  It is also related to or classified as 3-hydroxyacyl-CoA  . It is also related to or classified as hydroxybutanoyl-CoA .


The molecule <smiles>CSCC[C@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of D-methionine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a D-methionine.


The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](C(=O)O)O</smiles> is an optically active form of 2-hydroxyoctadecanoic acid having (S)-configuration. It is a 2-hydroxyoctadecanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-2-hydroxyoctadecanoate.


The molecule <smiles>CC(C)C[C@H](N)C(=O)NCC(O)=O</smiles> <smiles>CC(C)C[C@H](N)C(=O)NCC(O)=O</smiles> is A dipeptide formed from L-leucine and glycine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1</smiles> <smiles>CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1</smiles> is esfenvalerate. It has the role of agrochemical . It has the role of pyrethroid ester insecticide . It is also related to or classified as fenvalerate  .


The molecule <smiles>O=C(O)[C@@H](/N=[N+](\[O-])/CCCCCCCC)COC</smiles> <smiles>O=C(O)[C@@H](/N=[N+](\[O-])/CCCCCCCC)COC</smiles> is Elaiomycin L. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN</smiles> is an analogue of gefitinib in which the morpholino group is replaced by NH2. It is a member of quinazolines, an organochlorine compound and an organofluorine compound. It derives from a gefitinib.


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O</smiles> is 2-carboxy-D-arabinitol 1-phosphate. Its functional parent is D-ribonic acid . It is a conjugate acid of 2-carboxylato-D-arabinitol 1-phosphate(3-) . It is also related to or classified as ribonic acid phosphate .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O</smiles> is A deoxygluconolactone that results from the cyclisation and formal condensation of the carboxy group of 2-amino-2-deoxy-D-gluconic acid with its 5-hydroxy group. It is a sex pheromone found in the urine of female blue crabs, Callinectes sapidus. It has the role of EC 3.2.1.52 (beta-N-acetylhexosaminidase) inhibitor . It has the role of pheromone . It has the role of animal metabolite . Its functional parent is 2-amino-2-deoxy-D-gluconic acid . It is also related to or classified as deoxygluconolactone .


The molecule <smiles>CC1([C@H]([C@@H]1C(=O)[O-])C=C(Cl)Cl)C</smiles> is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid; major microspecies at pH 7.3. It is a conjugate base of a (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.


The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(O)c2)C([O-])=O)O[C@@H]([C@H]1O)C([O-])=O</smiles> <smiles>O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(O)c2)C([O-])=O)O[C@@H]([C@H]1O)C([O-])=O</smiles> is A carbohydrate acid derivative anion arising from deprotonation of the carboxy and 5-hydroxy groups of luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate; major microspecies at pH 7.3 (according to Marvin 6.2.0.). It is also related to or classified as tricarboxylic acid anion , carbohydrate acid derivative anion .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[NH3+][C@H](C(=O)NCC(=O)[O-])CC(C)C</smiles> <smiles>[NH3+][C@H](C(=O)NCC(=O)[O-])CC(C)C</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Leu-Gly. Major species at pH 7.3. It has the role of metabolite . It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>S(C1(N(C(=O)C(SC)(CC2=CC=CC=C2)N(C1=O)C)C)CO)C</smiles> <smiles>S(C1(N(C(=O)C(SC)(CC2=CC=CC=C2)N(C1=O)C)C)CO)C</smiles> is A26771E. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(/C)\\CCC(=O)O</smiles> is a member of the class of naphthoquinones that is 2-methyl-1,4-naphthoquinone which is substituted at position 3 by a (2E)-5-carboxy-3-methylpent-2-en-1-yl group. A urinary metabolite of vitamin K1. It has a role as a human urinary metabolite. It is a member of 1,4-naphthoquinones and a monocarboxylic acid.


The molecule <smiles>CC(=C)C(=O)O[C@H]1[C@@]2(C[C@@]3([C@]1(CC4=C([C@@]3([C@H]2CC(=O)OC)C)CC[C@@]5(C4=C(C(=O)O[C@H]5C6=COC=C6)O)C)OC(=O)C)OC(=O)C)C</smiles> is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, an acetate ester, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, an enoate ester and a methyl ester. It derives from a methacrylic acid.


The molecule <smiles>CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(O)=O</smiles> <smiles>CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(O)=O</smiles> is an organobromine compound consisting of cyclopropanecarboxylic acid having a 2,2-dibromovinyl group at the 3-position and two methyl groups at the 2-position. Its functional parent is cyclopropanecarboxylic acid .  It is also related to or classified as organobromine compound  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>NCC(=O)N[C@@H](CS)C(O)=O</smiles> <smiles>NCC(=O)N[C@@H](CS)C(O)=O</smiles> is A dipeptide formed from glycine and L-cysteine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


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


The molecule <smiles>CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3</smiles> is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-dione carrying a butyl group at the 4-position. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, a metabolite and an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor.


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


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


The molecule <smiles>O=C1C2=C(O)C=3C(=C(C(CC)=CC3NCCO)C(=O)OC)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> <smiles>O=C1C2=C(O)C=3C(=C(C(CC)=CC3NCCO)C(=O)OC)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> is Anthracyclinone blue B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C1CCC(C1)O</smiles> is the simplest member of the class of cyclopentanols bearing a single hydroxy substituent. The parent of the class of cyclopentanols.


The molecule <smiles>O1C2=C(C(C3=C(OC)C=C4OC(=O)C=CC4=C3)C=C(C)C)C(O)=C5C(N(C6=C(C5=O)C=CC=C6O)C)=C2C=CC1(C)C</smiles> <smiles>O1C2=C(C(C3=C(OC)C=C4OC(=O)C=CC4=C3)C=C(C)C)C(O)=C5C(N(C6=C(C5=O)C=CC=C6O)C)=C2C=CC1(C)C</smiles> is Acrimarine I. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose consisting of D-galactopyranose having an alpha-D-galactopyranosyl residue attached at the 4-position. It is also related to or classified as glycosylgalactose .


The molecule <smiles>COC1=CC=C(C=C1)C2=NN=C(O2)NC(=O)C3=C(C=CC(=C3)Cl)Cl</smiles> <smiles>COC1=CC=C(C=C1)C2=NN=C(O2)NC(=O)C3=C(C=CC(=C3)Cl)Cl</smiles> is 2,5-dichloro-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@H]1C/C=C\\C(=O)[C@H]([C@H](C/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1)O)O</smiles> is a macrolide that is a 14-memebered macrocycle fused to a 1,3-dihydroxybenzene. Isolated from Fungi, it exhibits inhibitory activity against NF-kappaB. It has a role as a NF-kappaB inhibitor and a fungal metabolite. It is a macrolide, a member of resorcinols, a secondary alcohol and a secondary alpha-hydroxy ketone.


The molecule <smiles>CC1=CCC(C2=CCCC(C2)C(C)(C)O)C1(C)C</smiles> <smiles>CC1=CCC(C2=CCCC(C2)C(C)(C)O)C1(C)C</smiles> is 2-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol. It has the role of fragrance . It is also related to or classified as tertiary alcohol  . It is also related to or classified as cyclohexenylalkanol  .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O</smiles> is A lysophosphatidylcholine 22:4 in which the acyl group is specified as (7Z,10Z,13Z,16Z)-docosatetraenoyl and is located at position 1. Its functional parent is all-cis-docosa-7,10,13,16-tetraenoic acid . It is also related to or classified as lysophosphatidylcholine (22:4/0:0)  .


The molecule <smiles>CCC1=C(C=O)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> <smiles>CCC1=C(C=O)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> is A cyclic tetrapyrrole anion that is derived from chlorophyllide b via deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as chlorophyllide(2-)  . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an (8R)-8-hydroxynonanoic acid and an ascr#10.


The molecule <smiles>O1CC(C2=C(OC)C(OC)=C(O)C=C2)=CC3=C1C=C(O)C=C3</smiles> <smiles>O1CC(C2=C(OC)C(OC)=C(O)C=C2)=CC3=C1C=C(O)C=C3</smiles> is Haginin A. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C=1(C(C(C(C(C(CC)C)=O)=C(C1CC=C(C)C)O)=O)(CC=C(C)C)CC=C(C)C)O</smiles> <smiles>C=1(C(C(C(C(C(CC)C)=O)=C(C1CC=C(C)C)O)=O)(CC=C(C)C)CC=C(C)C)O</smiles> is A beta-bitter acid in which the acyl group is specified as 2-methylbutanoyl. It is a conjugate acid of adlupulone(1-) . It is also related to or classified as beta-bitter acid  .


The molecule <smiles>NC(=O)CCC(O)=O</smiles> <smiles>NC(=O)CCC(O)=O</smiles> is A dicarboxylic acid monoamide of succinic acid. It has the role of metabolite . Its functional parent is succinic acid . It is a conjugate acid of succinamate . It is also related to or classified as dicarboxylic acid monoamide .


The molecule <smiles>C\C1=C/CCC(=C)C2CC(C)(C)C2CC1</smiles> <smiles>C\C1=C/CCC(=C)C2CC(C)(C)C2CC1</smiles> is A sesquiterpene with a [7.2.0]-bicyclic structure comprising fused 9- and 4-membered rings, with a trans-ring junction, a trans-double bond between the 4- and 5-positions of the 9-membered ring, a methylidene group at position 9, and methyl groups at positions 3, 11, and 11. The most commonly occurring form is the (1R,9S)-(-)-enantiomer, which is found in many essential oils, particularly clove oil. It is also related to or classified as sesquiterpene  . It is also related to or classified as ortho-fused bicyclic hydrocarbon .


The molecule <smiles>CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F</smiles> is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-(trifluoromethyl)benzoic acid with the amino group of 3-(ispropyloxy)aniline. A fungicide used to control a range of pathogens especially Rhizoctonia spp. on rice, turf and other crops. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an aromatic ether, a member of (trifluoromethyl)benzenes and a benzanilide fungicide.


The molecule <smiles>C1(=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C=C3C(=[O+]1)C=C(O)C=C3[O-])C4=CC(=C(O)C(=C4)OC)O</smiles> <smiles>C1(=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C=C3C(=[O+]1)C=C(O)C=C3[O-])C4=CC(=C(O)C(=C4)OC)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as anthocyanidin 3-O-beta-D-glucoside  . It is also related to or classified as oxonium betaine .


The molecule <smiles>[H][C@@]12CC(C)(C)[C@@]1([H])CC\C(C)=C\CCC2=C</smiles> <smiles>[H][C@@]12CC(C)(C)[C@@]1([H])CC\C(C)=C\CCC2=C</smiles> is A beta-caryophyllene in which the stereocentre adjacent to the exocyclic double bond has R configuration while the remaining stereocentre has S configuration. It is the enantiomer of (-)-beta-caryophyllene, which occurs much more widely than the (+)-form. It has the role of metabolite . It is also related to or classified as beta-caryophyllene  .


The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO</smiles> is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>N[C@@H](CCCNC(N)=N)C(N)=O</smiles> <smiles>N[C@@H](CCCNC(N)=N)C(N)=O</smiles> is an amino acid amide resulting from the formal condensation of the carboxy group of L-arginine with ammonia. It is also related to or classified as amino acid amide , guanidines , L-arginine derivative .


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


The molecule <smiles>C[C@@H]1CC(=O)[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a TDP-sugar having actinospectose as the sugar component. It has a role as a bacterial metabolite. It is a TDP-sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of a TDP-actinospectose(2-).


The molecule <smiles>C=1C=CC(=C(C1)C2=N[C@](CS2)(C3SC[C@](N3)([C@H](C(C4=N[C@](CS4)(C([O-])=O)C)(C)C)O)[H])[H])O</smiles> <smiles>C=1C=CC(=C(C1)C2=N[C@](CS2)(C3SC[C@](N3)([C@H](C(C4=N[C@](CS4)(C([O-])=O)C)(C)C)O)[H])[H])O</smiles> is A monocarboxylic acid anion that is the conjugate base of yersiniabactin, obtained from the deprotonation of the carboxy group. It is the major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O</smiles> is a disaccharide consisting beta-D-glucosyl and D-gluconic acid residues joined by a (1->4)-linkage. It has a role as a metabolite. It is a disaccharide and a carbohydrate acid. It derives from a cellobiose. It is a conjugate acid of a cellobionate.


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


The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(OCC[NH3+])[O-]</smiles> <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(OCC[NH3+])[O-]</smiles> is A phosphatidylethanolamine 36:3 zwitterion in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (8Z,11Z,14Z)-icosatrienoyl respectively. It is also related to or classified as phosphatidylethanolamine 36:3 zwitterion  .


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


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide consisting of the hexasaccharide beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide(d18:1/16:0). It has a role as a mouse metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>C(=NNC1=NC(=O)C=C(N1)C)C2=C(C)C=CS2</smiles> <smiles>C(=NNC1=NC(=O)C=C(N1)C)C2=C(C)C=CS2</smiles> is 6-methyl-2-[2-[(3-methyl-2-thiophenyl)methylidene]hydrazinyl]-1H-pyrimidin-4-one.   It is also related to or classified as hydrazone  . It is also related to or classified as thiophenes , pyrimidone .


The molecule <smiles>O=C(C[N+](C)(C)C)C</smiles> <smiles>O=C(C[N+](C)(C)C)C</smiles> is Trimethylaminoacetone. It is also related to or classified as ketone  . It is also related to or classified as organic amino compound .


The molecule <smiles>C1CCC(CC1)NC2C3=CC=CC=C3C(=O)C2=CC4=CC=CC=C4</smiles> <smiles>C1CCC(CC1)NC2C3=CC=CC=C3C(=O)C2=CC4=CC=CC=C4</smiles> is 2-benzylidene-3-(cyclohexylamino)indan-1-one.   It is also related to or classified as enone  . It is also related to or classified as indanones , secondary amino compound .


The molecule <smiles>C(CCCCCO)CCCC/C=C/C(=O)O</smiles> is an omega-hydroxy fatty acid that is tridecanoic acid that has been dehydrogenated to introduce a trans double bond at the 2-3 position and in which one of the hydrogens attached to the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid.


The molecule <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](OC1O)COS(O)(=O)=O</smiles> <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](OC1O)COS(O)(=O)=O</smiles> is (2R,3R,4R)-2-[(2R,3S,4R,5R)-4,6-Dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid. It is also related to or classified as carbohydrate sulfate , disaccharide derivative .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O</smiles> is an icosatrienoic acid having three cis double bonds at positions 8, 11 and 14. It has the role of nutraceutical . It has the role of fungal metabolite . It has the role of human metabolite . It is a conjugate acid of all-cis-icosa-8,11,14-trienoate . It is also related to or classified as fatty acid 20:3  . It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CCCCCCCCCC1=CC=C(C=C1)OCCO</smiles> is a poly(ethylene glycol) derivative that is poly(ethylene glycol) in which one of the terminal hydroxy groups has been converted into the corresponding p-nonylphenyl ether. It has a role as a nonionic surfactant. It is a poly(ethylene glycol) derivative and a hydroxypolyether.


The molecule <smiles>CC1=C(C(CCC1)(C)C)CC/C(=C/CC/C(=C\\CC(C2=CC(=O)OC2O)O)/CO)/C</smiles> is a sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a sesterterpenoid, a butenolide, a primary alcohol and a secondary alcohol.


The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> is A cyclic carotene obtained by dimerisation of all-trans-retinol. A strongly-coloured red-orange pigment abundant in plants and fruit and the most active and important provitamin A carotenoid. It has the role of ferroptosis inhibitor . It has the role of antioxidant . It has the role of cofactor . It has the role of biological pigment . It has the role of provitamin A . It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as carotenoid beta-end derivative  . It is also related to or classified as cyclic carotene .


The molecule <smiles>Cc1ccc(N)cc1</smiles> <smiles>Cc1ccc(N)cc1</smiles> is an aminotoluene in which the amino substituent is para to the methyl group. It is also related to or classified as aminotoluene .


The molecule <smiles>CC(C)(C(C(=O)O)N)S</smiles> is an alpha-amino acid having the structure of valine substituted at the beta position with a sulfanyl group. It is a non-proteinogenic alpha-amino acid and a thiol.


The molecule <smiles>[H]C(=[NH2+])N[C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>[H]C(=[NH2+])N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is conjugate base of N-formimidoyl-L-glutamic acid having both carboxy groups in anionic form and the imine nitrogen protonated. It is also related to or classified as alpha-amino-acid anion , dicarboxylic acid anion .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is 7alpha,24-dihydroxy-5beta-cholestan-3-one. It has the role of bile acid metabolite . It is also related to or classified as 3-oxo-5beta-steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 24-hydroxy steroid .


The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(OCCN)O</smiles> <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(OCCN)O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (8Z,11Z,14Z)-icosatrienoyl respectively. Its functional parent is hexadecanoic acid . Its functional parent is all-cis-icosa-8,11,14-trienoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>S(OC1=C(OC=2C(C1=O)=C(O)C(O)=C(OC)C2)C3=CC=C(OC)C=C3)(O)(=O)=O</smiles> <smiles>S(OC1=C(OC=2C(C1=O)=C(O)C(O)=C(OC)C2)C3=CC=C(OC)C=C3)(O)(=O)=O</smiles> is 6-Hydroxykaempferol 7,4'-dimethyl ether 3-sulfate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H]([C@H](O8)OC[C@@H]9[C@H]([C@@H]([C@H](O9)OC[C@@H]1[C@H]([C@@H]([C@H](O1)OC[C@@H]1[C@H]([C@@H](C(O1)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O</smiles> is an oligosaccharide (octadecasaccharide) consisting of a linear sequence of six D-arabinofuranose residues all linked alpha(1->5), to the residue distal from the reducing end are added via alpha(1->3) and alpha(1->5) linkages two branched sequences of alpha-D-arabinofuranosyl-(1->3)-[alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl.


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


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2O)C4=CC(O)=C(O)C=C4)COC(=O)C(C)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2O)C4=CC(O)=C(O)C=C4)COC(=O)C(C)C</smiles> is Quercetagetin 7-(6''-isobutyrylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC(=O)c1cccc(O)c1O</smiles> <smiles>OC(=O)c1cccc(O)c1O</smiles> is A dihydroxybenzoic acid that is  benzoic acid substituted by hydroxy groups at positions 2 and 3. It occurs naturally in Phyllanthus acidus and in the aquatic fern Salvinia molesta. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . Its functional parent is benzoic acid . It is a conjugate acid of 2,3-dihydroxybenzoate . It is also related to or classified as dihydroxybenzoic acid .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (11R)-11-hydroxylauric acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an (11R)-11-hydroxylauric acid. It is a conjugate acid of an ascr#20(1-).


The molecule <smiles>COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2c1=O</smiles> <smiles>COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2c1=O</smiles> is A flavonoid oxoanion that is a dianionic form of biochanin A 7-O-(6-O-malonyl-beta-D-glucoside). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as 3-oxo monocarboxylic acid anion  . It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C</smiles> <smiles>C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C</smiles> is (-)-citrinin. It has the role of Penicillium metabolite . It is also related to or classified as citrinin .


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


The molecule <smiles>N1=C(C(=C(C(=C1C(=O)OCC=2C=CC=CC2)Cl)N)F)C3=CC=C(C(=C3F)OC)Cl</smiles> <smiles>N1=C(C(=C(C(=C1C(=O)OCC=2C=CC=CC2)Cl)N)F)C3=CC=C(C(=C3F)OC)Cl</smiles> is A benzyl ester resulting from the formal condensation of the carboxy group of florpyrauxifen with the hydroxy group of benzyl alcohol. An auxin herbicide developed by Dow AgroSciences. It has the role of herbicide . It has the role of synthetic auxin . Its functional parent is florpyrauxifen .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aromatic ether , aminopyridine , biaryl , monochlorobenzenes , benzyl ester .


The molecule <smiles>[Al]</smiles> <smiles>[Al]</smiles> is aluminium atom. It is also related to or classified as post-transition metal atom , boron group element atom .


The molecule <smiles>O=C1N[C@]2(C(=O)O[C@]2([C@@H]1CC)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> <smiles>O=C1N[C@]2(C(=O)O[C@]2([C@@H]1CC)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> is Salinosporamide H. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)S(=O)(=O)O</smiles> is a carbohydrate sulfonate that is D-glucono-1,5-lactone in which the 6-hydroxy group is replaced by a sulfo group. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate sulfonate and an aldono-1,5-lactone. It derives from a quinovose and a D-glucono-1,5-lactone. It is a conjugate acid of a 6-deoxy-6-sulfoglucono-1,5-lactone(1-).


The molecule <smiles>C(=O)(CCCCCCCCC/C=C\CCCCCCCC)O</smiles> <smiles>C(=O)(CCCCCCCCC/C=C\CCCCCCCC)O</smiles> is an icosenoic acid having a cis- double bond at position 11. It has the role of plant metabolite . It has the role of human metabolite . It is a conjugate acid of gondoate . It is also related to or classified as icosenoic acid .


The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H](CC3=C(C=C(C=C3O2)O)O)O)O</smiles> is a member of the class of catechins that is (+)-catechin in which the hydroxy group at position 3' has been replaced by a methoxy group. It is a metabolite of (+)-catechin, a major polyphenol found in several fruits and vegetables. It has a role as a plant metabolite. It is a catechin, a polyphenol and a monomethoxybenzene. It derives from a (+)-catechin.


The molecule <smiles>C1(=C(O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)C=C3C(=[O+]1)C=C(O)C=C3[O-])C4=CC(=C(O)C(=C4)OC)O</smiles> <smiles>C1(=C(O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)C=C3C(=[O+]1)C=C(O)C=C3[O-])C4=CC(=C(O)C(=C4)OC)O</smiles> is major microspecies at pH 7.3. Its functional parent is petunidin(1-) . It is also related to or classified as oxonium betaine .


The molecule <smiles>N1=C(C(=C(C(=C1C(=O)O)Cl)N)F)C2=CC=C(C(=C2F)OC)Cl</smiles> <smiles>N1=C(C(=C(C(=C1C(=O)O)Cl)N)F)C2=CC=C(C(=C2F)OC)Cl</smiles> is A pyridinemonocarboxylic acid that is picolinic acid which is substituted at positions 3, 4, 5, and 6 by chlorine, amino, fluorine, and 4-chloro-2-fluoro-3-methoxyphenyl groups, respectively. An auxin herbicide developed by Dow AgroSciences and sold as the corresponding benzyl ester, florpyrauxifen-benzyl. It has the role of herbicide . It has the role of synthetic auxin .      It is also related to or classified as monofluorobenzenes  . It is also related to or classified as pyridinemonocarboxylic acid , aromatic ether , aminopyridine , biaryl , monochlorobenzenes .


The molecule <smiles>CC([NH2+]C(C)C([O-])=O)C([O-])=O</smiles> <smiles>CC([NH2+]C(C)C([O-])=O)C([O-])=O</smiles> is conjugate base of 2,2'-iminodipropanoic acid having both carboxy groups in anionic form and the nitrogen protonated. It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@H]([C@H]2OP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCC[C@@H](C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC)O)O)O</smiles> is an anionic phospholipid that is the conjugate base of 2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol, obtained by deprotonation of the phosphate group. It has a role as a bacterial metabolite and an allergen. It is a conjugate base of a 2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylserine 34:1 that is the conjugate base of 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is also related to or classified as phosphatidylserine 34:1(1-)  .


The molecule <smiles>CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC2(C)CCCC3(C)C)C(C)(C)CCC1</smiles> <smiles>CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC2(C)CCCC3(C)C)C(C)(C)CCC1</smiles> is an epoxycarotenoid of beta-carotene. It has the role of plant metabolite . Its functional parent is beta-carotene . It is also related to or classified as epoxycarotenoid .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(CO)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O)[C@@H](CO)O)(C(=O)O)O)[C@@H](CO)O)O)O</smiles> is a disaccharide comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranose (Kdo) having a 3-deoxy-alpha-D-manno-oct-2-ulopyranosyl (Kdo-CH2OH) residue attached at the 4-position. It has a role as an antigen.