The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)NCCCCNCCCN)NC(=O)C2C(O2)C(=O)O)O</smiles> is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{4-[(3-aminopropyl)amino]butyl}-L-tyrosinamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52B acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2); IC50 values are 200 nM, 10 nM, and 7 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as a metabolite, an antimicrobial agent, a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor and an EC 3.4.22.2 (papain) inhibitor. It is an epoxide, a monocarboxylic acid, a member of phenols, a primary amino compound and a secondary amino compound.


The molecule <smiles>[H][C@@]1(CCCCN1)C1=CN(CCC1)C(C)=O</smiles> <smiles>[H][C@@]1(CCCCN1)C1=CN(CCC1)C(C)=O</smiles> is A piperidine alkaloid that is piperidine substituted by a 1-acetyl-1,4,5,6-tetrahydropyridin-3-yl group at position 2 (the 2R-stereoisomer). It has the role of teratogenic agent . It has the role of plant metabolite . It is also related to or classified as acetamides , piperidine alkaloid , N-acylpiperidine .


The molecule <smiles>[H][C@]12C=C(C)CC[C@]11[C@@H](C)CCC1=C(C)CC[C@H]2C(C)C</smiles> <smiles>[H][C@]12C=C(C)CC[C@]11[C@@H](C)CCC1=C(C)CC[C@H]2C(C)C</smiles> is A diterpene produced by a bacterial diterpene synthase from Chryseobacterium wanjuense. It has the role of bacterial metabolite . It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin , carbotricyclic compound .


The molecule <smiles>[H][C@@]12[C@@H](O)[C@H](O)C(C)(C)[C@]11O[C@@](C)(O[C@@H]1CC1=CC=CC(C)=C1)[C@H]2C</smiles> <smiles>[H][C@@]12[C@@H](O)[C@H](O)C(C)(C)[C@]11O[C@@](C)(O[C@@H]1CC1=CC=CC(C)=C1)[C@H]2C</smiles> is A diterpenoid isolated from the leaves of Rhododendron molle. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor . It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as toluenes , cyclic ether , tricyclic diterpenoid .


The molecule <smiles>[O-]C(=O)CCCCCCCCC(CCCCCCCC)O</smiles> <smiles>[O-]C(=O)CCCCCCCCC(CCCCCCCC)O</smiles> is A hydroxy saturated fatty acid anion resulting from the deprotonation of the carboxy group of 10-hydroxyoctadecanoic acid.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy saturated fatty acid anion .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=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 very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z)-tetracosenoic acid. It is a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a (15Z)-tetracosenoic acid. It is a conjugate acid of a (15Z)-tetracosenoyl-CoA(4-).


The molecule <smiles>C1=C(C2=C(N1)N=C(NC2=O)N)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of 7-carboxy-7-deazaguanine. The major form of 7-carboxy-7-deazaguanine at pH 7.3. It is a conjugate base of a 7-carboxy-7-deazaguanine.


The molecule <smiles>O1[C@@H](OC[C@H]2O[C@H](O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@H]2O[C@H](O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A beta-D-GlcpN-(1->6)-D-GlcpN in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-glucosamine . It is also related to or classified as beta-D-GlcN-(1->6)-D-GlcN  .


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


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4S,7S,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCCC(CCCCCCCC)O)CCCCCCCCCCCCCCCCC</smiles> <smiles>C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCCC(CCCCCCCC)O)CCCCCCCCCCCCCCCCC</smiles> is 1-stearoyl,2-(10-hydroxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-). Its functional parent is 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>Cl[Pb]Cl</smiles> is an inorganic chloride consisting of two chlorine atoms covalently bound to a central lead atom. It is a lead coordination entity and an inorganic chloride.


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O</smiles> is a glycosyloxyflavone that is myricetin with a beta-D-galactosyl residue attached at position 3. It has a role as a metabolite. It is a beta-D-galactoside, a monosaccharide derivative, a pentahydroxyflavone and a glycosyloxyflavone. It derives from a beta-D-galactose and a myricetin.


The molecule <smiles>C1=CC(=C(C(=C1)O)O)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It has a role as an Escherichia coli metabolite. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 2,3-dihydroxybenzoyl 5'-adenylate(1-).


The molecule <smiles>COC(=O)C(Cc1ccc(N)cc1)NC(=O)OC(C)(C)C</smiles> <smiles>COC(=O)C(Cc1ccc(N)cc1)NC(=O)OC(C)(C)C</smiles> is A phenylalanine derivative that is methyl 4-aminophenylalaninate substituted by a tert-butoxycarbonyl on the alpha-Nitrogen atom. Its functional parent is phenylalanine . Its functional parent is tert-butanol .   It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as carbamate ester , phenylalanine derivative .


The molecule <smiles>C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCC1C(CCCCCCCC)O1)CCCCCCCCCCCCCCCCC</smiles> <smiles>C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCC1C(CCCCCCCC)O1)CCCCCCCCCCCCCCCCC</smiles> is 1-stearoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-). Its functional parent is 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>OP(=O)(O)[O-]</smiles> is a monovalent inorganic anion that consists of phosphoric acid in which one of the three OH groups has been deprotonated. It is a monovalent inorganic anion and a phosphate ion. It is a conjugate base of a phosphoric acid. It is a conjugate acid of a hydrogenphosphate.


The molecule <smiles>CC1(CC(C(=O)O1)CCOS(=O)(=O)C2=CC=CC=C2)C</smiles> is a butan-4-olide having a 2-(phenylsulfonyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a benzenesulfonate ester.


The molecule <smiles>O=C1O[C@H](CCCC(=O)CCC[C@@H]2[C@@H](C=3C1=C(O)C=C(OC)C3)O2)C</smiles> <smiles>O=C1O[C@H](CCCC(=O)CCC[C@@H]2[C@@H](C=3C1=C(O)C=C(OC)C3)O2)C</smiles> is (2R,4R,12S)-16-hydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),16,18-triene-8,14-dione. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3\NC(=O)C(C)C3=CC)C(C)=C2CCC(O)=O)c(CCC(O)=O)c1C</smiles> <smiles>CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3\NC(=O)C(C)C3=CC)C(C)=C2CCC(O)=O)c(CCC(O)=O)c1C</smiles> is A bilin that consists of 8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin bearing two oxo substituents at positions 1 and 19. It has the role of phytochrome chromophore . It is also related to or classified as bilins .


The molecule <smiles>C(/C=C/C(CCCCC)O)(O)=O</smiles> <smiles>C(/C=C/C(CCCCC)O)(O)=O</smiles> is A 4-hydroxynon-2-enoic acid in which the double bond has (E)-configuration. It is a conjugate acid of (E)-4-hydroxynon-2-enoate . It is also related to or classified as 4-hydroxynon-2-enoic acid  .


The molecule <smiles>N[C@@H](CC(=C)C(N)=O)C(O)=O</smiles> <smiles>N[C@@H](CC(=C)C(N)=O)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-glutamine in which the hydrogens attached to the carbon gamma to the carboxy group are replaced by a methylene group. It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCCCCCCCCCCCC(O)C(O)=O</smiles> <smiles>CCCCCCCCCCCCC(O)C(O)=O</smiles> is A  long-chain fatty acid that is a derivative of myristic acid having a hydroxy substituent at C-2. It is a conjugate acid of 2-hydroxymyristate . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C.Cl</smiles> is the hydrochloride salt of acebutolol, prepared using equimolar amounts of acebutolol and hydrogen chloride. It has a role as an anti-arrhythmia drug, a beta-adrenergic antagonist, an antihypertensive agent and a sympathomimetic agent. It contains an acebutolol(1+).


The molecule <smiles>CN1C=NC=C1CC(C(=O)[O-])[NH3+]</smiles> is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-methylhistidine; major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 3-methylhistidine.


The molecule <smiles>CCOC(=O)C1=CC=C(C=C1)N1NC(=O)\C(=C/C2=CC=C(O2)[N+]([O-])=O)C1=O</smiles> <smiles>CCOC(=O)C1=CC=C(C=C1)N1NC(=O)\C(=C/C2=CC=C(O2)[N+]([O-])=O)C1=O</smiles> is A PYR-41 that has (E)-configuration. It is also related to or classified as PYR-41  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N[C@@H](CCC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)C(O)=O</smiles> is the gamma-D-glutamyl derivative of meso-diaminopimelic acid. Minimal ligand of NOD1. It has the role of NOD1 agonist . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as tricarboxylic acid , D-glutamic acid derivative .


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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)Cl)O)O)CO)OC)NC(=O)C)O)O)O</smiles> is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the galactose 4-OH is replaced by chlorine and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (6Z,9Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a (6Z,9Z)-octadecadienoic acid and an octadecanoic acid.


The molecule <smiles>O=C1OCC2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(C[C@@H]5O[C@H]45)C)C)=O</smiles> <smiles>O=C1OCC2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(C[C@@H]5O[C@H]45)C)C)=O</smiles> is Asperolide B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC[C@](C)(O)[C@@H]1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1</smiles> <smiles>CC(C)=CCC\C(C)=C\CC[C@](C)(O)[C@@H]1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1</smiles> is A triterpenoid produced by Colletotrichum gloeosporioides colleterpenol synthase from all-trans-hexaprenyl diphosphate. It is also related to or classified as tertiary alcohol  . It is also related to or classified as triterpenoid  . It is also related to or classified as macrocycle  . It is also related to or classified as olefinic compound .


The molecule <smiles>C([C@H](C([O-])=O)[NH3+])CO</smiles> <smiles>C([C@H](C([O-])=O)[NH3+])CO</smiles> is A D-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of D-homoserine; major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> is 2-methoxy-N-[(4S,7R,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate).


The molecule <smiles>CCC(C)CCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid obtained by the protonation of the amino group of 14-methylhexadecasphingosine; major species at pH 7.3. It is a conjugate acid of a 14-methylhexadecasphingosine.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are connected branches consisting of N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl via (1->3) and (1->6) linkages respectively. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino oligosaccharide .


The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. 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)CC=O</smiles> <smiles>C(C(C)C)CC=O</smiles> is 4-methylpentanal. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as alpha-CH2-containing aldehyde  .


The molecule <smiles>C([C@H](C([O-])=O)[NH3+])CCC</smiles> <smiles>C([C@H](C([O-])=O)[NH3+])CCC</smiles> is A D-alpha-amino acid zwitterion arising from the transfer of a proton from the carboxy to the amino group of D-norleucine; major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA(4-).


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are both specified as linoleoyl. It has a role as a Brassica napus metabolite. It derives from a linoleic acid.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCOCC(=O)COP(=O)(O)O</smiles> is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as (9Z,12Z,15Z)-octadecatrienyl. It is a conjugate acid of a 1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate(2-).


The molecule <smiles>COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@@H]2[C@H](O)[C@H](C)OC(O)[C@H]2O)[C@H](OC)[C@]1(C)O</smiles> <smiles>COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@@H]2[C@H](O)[C@H](C)OC(O)[C@H]2O)[C@H](OC)[C@]1(C)O</smiles> is an amido disaccharide comprising 4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranose linked through the anomeric carbon to the 3-hydroxy group of L-fucose. Its functional parent is L-fucopyranose . It is also related to or classified as amino disaccharide .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C(O)=O)C(O)(CC(O)=O)C(O)=O</smiles> <smiles>CC(C(O)=O)C(O)(CC(O)=O)C(O)=O</smiles> is 2-methylcitric acid. Its functional parent is citric acid . It is a conjugate acid of 2-methylcitrate(3-) . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>OC\C=C/Cl</smiles> <smiles>OC\C=C/Cl</smiles> is cis-3-chloroprop-2-en-1-ol. It has the role of mouse metabolite . It is also related to or classified as 3-chloroprop-2-en-1-ol  .


The molecule <smiles>[O-]C([C@@H](CC(C)C)[NH3+])=O</smiles> <smiles>[O-]C([C@@H](CC(C)C)[NH3+])=O</smiles> is A D-alpha-amino acid zwitterion arising from the transfer of a proton from the carboxy to the amino group of D-leucine; major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion  .


The molecule <smiles>C1C[NH2+]C(C2=CC=CC=C21)CC3=CC=CC=C3</smiles> is the conjugate acid of 1-benzyl-1,2,3,4-tetrahydroisoquinoline arising from protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a (RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline.


The molecule <smiles>COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)F)OC</smiles> is a mixture comprising approximately equal amounts of (E)- and (Z)-fluomorph. It is used as an agrochemical fungicide for the control oomcyetes such as downey mildew on vegetables and grapes. It has a role as an antifungal agrochemical. It is a mixture and a morpholine fungicide. It contains a (Z)-flumorph and an (E)-flumorph.


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is 1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1CC(C(O)=O)N)N</smiles> <smiles>C1=CC(=CC=C1CC(C(O)=O)N)N</smiles> is A phenylalanine derivative that is phenylalanine carrying an amino group at position 4 on the benzene ring. It is also related to or classified as phenylalanine derivative , substituted aniline , non-proteinogenic alpha-amino acid .


The molecule <smiles>C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C.CC(=O)O</smiles> is the acetic acid salt of cetrorelix. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast. It has a role as a GnRH antagonist and an antineoplastic agent. It is an oligopeptide and an acetate salt. It contains a cetrorelix.


The molecule <smiles>C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Fe]</smiles> is an iron chelate resulting from the combination of iron(3+) and citrate(3-). It has a role as an anti-anaemic agent and a nutraceutical. It contains a citrate(3-) and an iron(3+).


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC([O-])=O)[C@@H](OC(=O)CC([O-])=O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC([O-])=O)[C@@H](OC(=O)CC([O-])=O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> is A dicarboxylic acid anion obtained by deprotonation of the two carboxy groups and the 7-hydroxy group of salvianin. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>NC(CC(=O)c1cccc(O)c1N)C(O)=O</smiles> <smiles>NC(CC(=O)c1cccc(O)c1N)C(O)=O</smiles> is A hydroxykynurenine  that is kynurenine substituted by a hydroxy group at position 3. It has the role of human metabolite . It is also related to or classified as hydroxykynurenine .


The molecule <smiles>[H]C(=O)c1ccc(O)cc1</smiles> <smiles>[H]C(=O)c1ccc(O)cc1</smiles> is A  hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4. It has the role of EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor . It has the role of mouse metabolite . It has the role of plant metabolite . It is also related to or classified as hydroxybenzaldehyde  .


The molecule <smiles>O=C1C(C(=O)NC(=O)C[C@@H](C(=O)OC)C)=CNC(=C1)CC2=CC=CC=C2</smiles> <smiles>O=C1C(C(=O)NC(=O)C[C@@H](C(=O)OC)C)=CNC(=C1)CC2=CC=CC=C2</smiles> is Pestalamide D. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C1=CC(=CC=C1CC(C(O)=O)=O)N</smiles> <smiles>C1=CC(=CC=C1CC(C(O)=O)=O)N</smiles> is A 2-oxo monocarboxylic acid that is 3-(4-aminophenyl)propanoic acid which is substituted by an oxo group at position 2. Its functional parent is pyruvic acid . It is a conjugate acid of 3-(4-aminophenyl)pyruvate . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as substituted aniline .


The molecule <smiles>CC1=NCC[C@H](N1)C(=O)O</smiles> is a carboxamidine heterocycle obtained by formal condensation of (2S)-2,4-diaminobutanoic acid with acetic acid. It has a role as an osmolyte. It is a carboxamidine, a member of 1,4,5,6-tetrahydropyrimidines and a monocarboxylic acid. It is a conjugate acid of an ectoinate. It is a tautomer of an ectoine zwitterion.


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O</smiles> is a myricetin O-glucoside that is myricetin with a alpha-L-glucosyl residue attached at position 3. It has a role as a metabolite. It is an alpha-L-glucoside, a monosaccharide derivative, a myricetin O-glucoside and a pentahydroxyflavone. It derives from an alpha-L-glucose.


The molecule <smiles>CSCCC(=O)C([O-])=O</smiles> <smiles>CSCCC(=O)C([O-])=O</smiles> is the 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is butyrate . It is also related to or classified as omega-(methylthio)-2-oxocarboxylate .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCCCCC=2C=CC=CC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCCCCC=2C=CC=CC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-(6-phenylhexyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>C([C@@H](C([O-])=O)[NH3+])C=1N(C=NC1)C</smiles> <smiles>C([C@@H](C([O-])=O)[NH3+])C=1N(C=NC1)C</smiles> is A L-histidine derivative that is L-histidine substituted by a methyl group at position 3 on the imidazole ring; major species at pH 7.3. It is also related to or classified as zwitterion  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-histidine derivative .


The molecule <smiles>Nc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>Nc1ccc(cc1)[N+]([O-])=O</smiles> is A nitroaniline carrying a nitro group at position 4. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as nitroaniline .


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


The molecule <smiles>FC(F)(F)c1cc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccc1Cl</smiles> <smiles>FC(F)(F)c1cc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccc1Cl</smiles> is A member of the class of phenylureas that is urea in which each nitrogen is substituted by a 4-chloro-3-(trifluoromethyl)phenyl group. It has the role of epitope . Its functional parent is 1,3-diphenylurea . It is also related to or classified as phenylureas , organochlorine pesticide , organofluorine pesticide , monochlorobenzenes , (trifluoromethyl)benzenes .


The molecule <smiles>C1C(N=C2C(=O)NC(=O)N=C2N1C[C@@H]([C@@H]([C@@H](CO)O)O)O)CO</smiles> is the pteridine that is lumazine reduced across the C-6,C-7-double bond and substituted with a hydroxymethyl group at C-6 and a 1-D-ribityl group at N-8. It derives from a ribitol and a lumazine.


The molecule <smiles>CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)/C=C/C6=CC(=C(C(=C6)OC)OC)OC</smiles> is a methyl ester, an organic heteropentacyclic compound and an indole alkaloid. It has a role as an antihypertensive agent. It derives from a hydride of a yohimban.


The molecule <smiles>O1C=2C=3C([N+]([O-])=C(C2CC[C@]1(/C=C/C=C(/CCC=C(C)C)\C)C)C)=CC=CC3</smiles> <smiles>O1C=2C=3C([N+]([O-])=C(C2CC[C@]1(/C=C/C=C(/CCC=C(C)C)\C)C)C)=CC=CC3</smiles> is Aurachin K. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>C([C@@H](NC(CCC[NH3+])=O)CC1=CNC=N1)([O-])=O</smiles> <smiles>C([C@@H](NC(CCC[NH3+])=O)CC1=CNC=N1)([O-])=O</smiles> is A zwitterion arising from transfer of a proton from the carboxy to the amino group of L-homocarnosine; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> is 3-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1NC2=CC(=C(C=C2C(=O)N1C3=CC=CC=C3C)S(=O)(=O)N)Cl</smiles> is a quinazoline that consists of 1,2,3,4-tetrahydroquinazolin-4-one bearing additional methyl, 2-tolyl, sulfamyl and chloro substituents at positions 2, 3, 6 and 7 respectively. A quinazoline diuretic, with properties similar to thiazide diuretics. It has a role as a diuretic, an antihypertensive agent and an ion transport inhibitor. It is a member of quinazolines, an organochlorine compound and a sulfonamide.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)CO)O)O)O</smiles> is an amino disaccharide consisting of an alpha-L-fucosyl residue attached to N-acetyl-beta-Dglucosamine by a (1->4)-glycosidic linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)C)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)C)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-[3-(4-methylphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>Nc1ccc(O)cc1</smiles> <smiles>Nc1ccc(O)cc1</smiles> is an amino phenol (one of the three possible isomers) which has the single amino substituent located para to the phenolic -OH group. It has the role of metabolite . It has the role of allergen . It is also related to or classified as aminophenol  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactosyl group attached at the 4-position.  It is also related to or classified as oligosaccharide  . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>FC(S(OS(C(F)(F)F)(=O)=O)(=O)=O)(F)F</smiles> <smiles>FC(S(OS(C(F)(F)F)(=O)=O)(=O)=O)(F)F</smiles> is triflic anhydride. Its functional parent is triflic acid . It is also related to or classified as organosulfonic anhydride .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1</smiles> <smiles>OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1</smiles> is the maleic acid salt of the (pharmacologically active) (S)-(+)-enantiomer of brompheniramine.  A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has the role of H1-receptor antagonist . It has the role of anti-allergic agent . It is also related to or classified as brompheniramine maleate  .


The molecule <smiles>C1=CC(=C(C=C1/C(=C/2\\C=CC(=O)C(=C2)C(=O)O)/C3=CC(=C(C=C3)[O-])C(=O)[O-])C(=O)O)[O-].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the trisodium salt of 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid). It has a role as a histological dye, a fluorochrome and an insulin-like growth factor receptor 1 antagonist. It contains an aurintricarboxylate.


The molecule <smiles>CN(C)C[C@@H]1CCCC[C@]1(C2=CC(=CC=C2)OC)O.Cl</smiles> is a hydrochloride resulting from the reaction of (S,S)-tramadol with 1 molar equivalent of hydrogen chloride; the (S,S)-enantiomer of the racemic opioid analgesic tramadol hydrochloride, it exhibits ten-fold lower analgesic potency than the (R,R)-enantiomer. It has a role as a delta-opioid receptor agonist, a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an adrenergic uptake inhibitor, an antitussive, a capsaicin receptor antagonist, a muscarinic antagonist, a NMDA receptor antagonist, an opioid analgesic, a serotonergic antagonist and a serotonin uptake inhibitor. It contains a (S,S)-tramadol(1+). It is an enantiomer of a (R,R)-tramadol hydrochloride.


The molecule <smiles>[Na]</smiles> <smiles>[Na]</smiles> is sodium atom. It has the role of macronutrient . It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as alkali metal atom .


The molecule <smiles>C1(=CC=C(C=C1O)[N+]([O-])=O)O</smiles> <smiles>C1(=CC=C(C=C1O)[N+]([O-])=O)O</smiles> is A member of the class of catechols that is benzene-1,2-diol substituted by a nitro group at position 4.It is the by-product of the hydroxylation of p-nitrophenol. It has the role of lipoxygenase inhibitor . It has the role of human xenobiotic metabolite . It is a conjugate acid of 2-hydroxy-4-nitrophenolate . It is also related to or classified as catechols  . It is also related to or classified as C-nitro compound .


The molecule <smiles>C1=CC(=CC=C1[C@H]([C@@H](CO)[NH3+])O)N</smiles> <smiles>C1=CC(=CC=C1[C@H]([C@@H](CO)[NH3+])O)N</smiles> is major species at pH 7.3. It is also related to or classified as substituted aniline .


The molecule <smiles>CC[C@H](OC)[C@H](C)CCCC[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1</smiles> <smiles>CC[C@H](OC)[C@H](C)CCCC[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1</smiles> is A lipid derived from phthiocerol, having a 4-hydroxyphenyl substituent at the 29-position. It has the role of epitope .   It is also related to or classified as phenols  . It is also related to or classified as phthiocerol derivatives , triol .


The molecule <smiles>CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Br-]</smiles> is a pyridinium salt that has N-hexadecylpyridinium as the cation and bromide as the anion. It has a role as a surfactant, an antiseptic drug and an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is a pyridinium salt and a bromide salt.


The molecule <smiles>C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 5-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a 4-coumaric acid.


The molecule <smiles>S(CC1NC(=C2C(=O)C=CC2)C([C@H](C3(O)C(=O)N(C)C4=C3C=CC=C4)C)NC1=O)C</smiles> <smiles>S(CC1NC(=C2C(=O)C=CC2)C([C@H](C3(O)C(=O)N(C)C4=C3C=CC=C4)C)NC1=O)C</smiles> is FR900452 C. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C([O-])=O)[NH3+])N</smiles> <smiles>C1=CC(=CC=C1C[C@@H](C([O-])=O)[NH3+])N</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-amino-L-phenylalanine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCC[C@@H](C)[C@H](CC)OC</smiles> <smiles>CCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCC[C@@H](C)[C@H](CC)OC</smiles> is A lipid-based glycol consisting of (3S,4R)-3-methoxy-4-methylnonacosane having (9R)- and (11S)-hydroxy substituents; a characteristic constituent of the waxes of tubercule bacilli. It has the role of epitope . It is also related to or classified as glycol  . It is also related to or classified as phthiocerol derivatives .


The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)F</smiles> is a 5-fluorouridine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)NC(=O)C)O)NC(=O)C</smiles> is a GDP-hexose having 2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose as the hexose component. It has a role as a bacterial metabolite. It derives from a bacillosamine. It is a conjugate acid of a GDP-N,N'-diacetylbacillosamine(2-).


The molecule <smiles>O=C(NCCC(=O)O)C1=CC=C(OCC[C@@H](C(=O)O)C)C=C1</smiles> <smiles>O=C(NCCC(=O)O)C1=CC=C(OCC[C@@H](C(=O)O)C)C=C1</smiles> is Sporovexin C. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> is 3-fluoro-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)O[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C[C@H]2CN=C(N2)N)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC3=CC=CC=C3)NC)C</smiles> is a cyclodepsipeptide that is isolated from the previously unculturable bacterial species Eleftheria terrae and is active against gram-positive bacteria. It has a role as an antibacterial agent. It is a peptide antibiotic, a cyclodepsipeptide and a macrocycle.


The molecule <smiles>C1=CC(=CC=C1CC(C([O-])=O)=O)N</smiles> <smiles>C1=CC(=CC=C1CC(C([O-])=O)=O)N</smiles> is A 2-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 3-(4-aminophenyl)pyruvic acid. Major species at pH 7.3. Its functional parent is pyruvate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)[O-])C</smiles> is a steroid sulfate oxoanion that is the conjugate base of 5alpha-dihydrotestosterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 5alpha-dihydrotestosterone sulfate.


The molecule <smiles>CC[C@H](C)/C=C(\\C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)C)C2=CO1)C)Cl</smiles> is an azaphilone that is 6,6a-dihydro-8H-furo[2,3-h]isochromen-6,8(6aH)-dione substituted by an acetyl group at position 9, a chloro group a position 5, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 3 and a methyl group at position 6a. Isolated from Chaetomium cupreum, it exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an enone, a methyl ketone, an organic heterotricyclic compound and an organochlorine compound.


The molecule <smiles>O[C@@H]([C@@H](O)[C@@H](O)C(O)=O)[C@@H](O)C(O)=O</smiles> <smiles>O[C@@H]([C@@H](O)[C@@H](O)C(O)=O)[C@@H](O)C(O)=O</smiles> is altraric acid of L-configuration. It has the role of bacterial metabolite . It is a conjugate acid of L-altrarate(1-) . It is also related to or classified as altraric acid .


The molecule <smiles>S(NC(=O)N1C(N(C(=N1)OC)C)=O)(C2=C(SC=C2C(=O)O)C)(=O)=O</smiles> <smiles>S(NC(=O)N1C(N(C(=N1)OC)C)=O)(C2=C(SC=C2C(=O)O)C)(=O)=O</smiles> is an N-sulfonylurea in which the sulfur atom is attached to a 4-carboxy-2-methylthiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl group. It is a metabolite of the herbicide, thiencarbazone-methyl. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor . It has the role of herbicide . It has the role of metabolite . It has the role of agrochemical . It is also related to or classified as ether  .   It is also related to or classified as N-sulfonylurea  . It is also related to or classified as triazoles , thiophenecarboxylic acid .


The molecule <smiles>C1=C[C@H](C=C[C@]1(C([O-])=O)CC(C(=O)[O-])=O)[NH3+]</smiles> <smiles>C1=C[C@H](C=C[C@]1(C([O-])=O)CC(C(=O)[O-])=O)[NH3+]</smiles> is major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as dicarboxylic acid anion .


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


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H](O[C@@H]5O)CO)O)O)CO)CO)O)O)O)O</smiles> is a branched pentasaccharide consisting of alpha-L-rhamnose, beta-D-glucose and two alpha-D-glucose residues in (1->3), (1->4) and (1->2) sequence, to the non-reducing-end glucose residue of which is also linked (1->3) an alpha-L-rhamnose residue.


The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O</smiles> is a dihydroxyflavone in which the two hydroxy groups are located at positions 5 and 7. It has a role as an anti-inflammatory agent, an antineoplastic agent, an antioxidant, a hepatoprotective agent, an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor and a plant metabolite. It is a dihydroxyflavone and a 7-hydroxyflavonol.


The molecule <smiles>C([NH3+])P(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the conjugate base of aminomethylphosphonic acid, obtained by deprotonation of the phosphonic acid group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an (aminomethyl)phosphonic acid.


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


The molecule <smiles>Oc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>Oc1ccc(cc1)[N+]([O-])=O</smiles> is A member of the class of 4-nitrophenols that is phenol in which the hydrogen that is para to the hydroxy group has been replaced by a nitro group. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of 4-nitrophenolate . It is also related to or classified as 4-nitrophenols .


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


The molecule <smiles>O[C@@H]([C@H]([C@@H]([C@H](C([O-])=O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)CO</smiles> <smiles>O[C@@H]([C@H]([C@@H]([C@H](C([O-])=O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)CO</smiles> is A gluconate that is the conjugate base of lactobionic acid arising from the deprotonation of the carboxy group. It is also related to or classified as gluconates .


The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@H]1C)C)OC)C</smiles> is 4-fluoro-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl</smiles> is a cyclic sulfite ester that is 1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide substituted by chloro groups at positions 6, 7, 8, 9, 10 and 10. It has a role as a GABA-gated chloride channel antagonist, an acaricide, an agrochemical and a persistent organic pollutant. It is a cyclodiene organochlorine insecticide and a cyclic sulfite ester.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)CO)O)O</smiles> is an amino oligosaccharide that is a dodecasaccharide derivative consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)OC(C)(C)C</smiles> <smiles>COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)OC(C)(C)C</smiles> is A non-proteinogenic amino acid derivative that is methyl alaninate substituted by a tert-butoxycarbonyl group the primary amino group and by a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as methyl ester  . It is also related to or classified as carbamate ester , quinolines , non-proteinogenic amino acid derivative .


The molecule <smiles>C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2O[C@H](OC(OC)=O)C)CC)C)OCCOC)S(C)(=O)=O</smiles> <smiles>C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2O[C@H](OC(OC)=O)C)CC)C)OCCOC)S(C)(=O)=O</smiles> is A 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate that has R-configuration. It has the role of proherbicide . It is also related to or classified as 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate  .


The molecule <smiles>O1C(C(OC(=O)/C=C/C2=CC(OC)=C(O)C(OC)=C2)C(O)C(O)C1OC=3C(=[O+]C=4C(C3)=C(O)C=C(O)C4)C5=CC(OC)=C(O)C=C5)COC6OC(C(O)C(O)C6O)CO</smiles> <smiles>O1C(C(OC(=O)/C=C/C2=CC(OC)=C(O)C(OC)=C2)C(O)C(O)C1OC=3C(=[O+]C=4C(C3)=C(O)C=C(O)C4)C5=CC(OC)=C(O)C=C5)COC6OC(C(O)C(O)C6O)CO</smiles> is Peonidin 3-(4-sinapoylgentiobioside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1</smiles> is A hydroxybenzoyl-CoA that is the S-(4-hydroxybenzoyl) derivative of coenzyme A. Its functional parent is benzoyl-CoA . Its functional parent is 4-hydroxybenzoic acid . It is a conjugate acid of 4-hydroxybenzoyl-CoA(4-) . It is also related to or classified as hydroxybenzoyl-CoA .


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'S)-hydroxy group of procyanidin B1. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B1.


The molecule <smiles>C1CNCCN1.C(CCC(=O)O)CC(=O)O</smiles> is a piperazinium salt obtained by combining equimolar amounts of piperazine and adipic acid. It has a role as an anthelminthic drug and an antinematodal drug. It contains an adipate(2-) and a piperazinium(2+).


The molecule <smiles>O([C@@]1([C@@](O)([C@](O)([C@](O[C@]1(OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)[H])(CO)[H])[H])[H])[H])[C@@]5(O[C@]([C@@]([C@]([C@]5(O)[H])(O)[H])(O)[H])(C)[H])[H]</smiles> <smiles>O([C@@]1([C@@](O)([C@](O)([C@](O[C@]1(OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)[H])(CO)[H])[H])[H])[H])[C@@]5(O[C@]([C@@]([C@]([C@]5(O)[H])(O)[H])(O)[H])(C)[H])[H]</smiles> is Quercetin 3-neohesperidoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH+]=CN</smiles> is conjugate base of N-formimidoyl-L-glutamic acid having both carboxy groups in anionic form and the imine nitrogen protonated. It is an alpha-amino-acid anion and a dicarboxylic acid anion. It is a conjugate base of a N-formimidoyl-L-glutamic acid.


The molecule <smiles>C[NH+]1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)O)OC</smiles> is the conjugate acid of (R)-reticuline; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R)-reticuline.


The molecule <smiles>C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O</smiles> is a beta-D-glucoside compound having a phosphate group at the 6-position and a 4-hydroxyphenyl substituent at the 1-position. It has a role as an Escherichia coli metabolite. It derives from a hydroquinone O-beta-D-glucopyranoside, a D-glucopyranose 6-phosphate and a D-glucose 6-phosphate. It is a conjugate acid of an arbutin 6-phosphate(2-).


The molecule <smiles>COC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)OC(C)(C)C</smiles> <smiles>COC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)OC(C)(C)C</smiles> is A phenylalanine derivative that is methyl 4-nitrophenylalaninate substituted by a tert-butoxycarbonyl group at the amino nitrogen. Its functional parent is tert-butanol . Its functional parent is 4-nitrophenylalanine .   It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as carbamate ester , phenylalanine derivative .


The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](O)CC[C@@H]([C@H]4C2)O)C([C@]15N([C@H]6[C@@H](O)CCC([C@H]6C5)=O)C3=O)=O</smiles> <smiles>S1S[C@]23N([C@@H]4[C@@H](O)CC[C@@H]([C@H]4C2)O)C([C@]15N([C@H]6[C@@H](O)CCC([C@H]6C5)=O)C3=O)=O</smiles> is Epicoccin T.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


The molecule <smiles>C1(=C(C=C2C(=C1)C[C@](C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC</smiles> <smiles>C1(=C(C=C2C(=C1)C[C@](C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC</smiles> is A piperidinium ion resulting from the protonation of the amino group of (R)-donepezil. It is a conjugate acid of (R)-donepezil . It is also related to or classified as piperidinium ion .


The molecule <smiles>[H][C@]1(CC2CCN(CC2)Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1=O</smiles> <smiles>[H][C@]1(CC2CCN(CC2)Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1=O</smiles> is A 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has S configuration. It is also related to or classified as 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one  .


The molecule <smiles>OC1C(C(CCCCCCCC(OC)=O)C(=O)C1)/C=C/C=O</smiles> <smiles>OC1C(C(CCCCCCCC(OC)=O)C(=O)C1)/C=C/C=O</smiles> is methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C[C@H](CC[C@@H]([C@@H](C)CO)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 27 and has S-configuration at position 25. It has a role as a human xenobiotic metabolite. It is an oxysterol, a cholestanoid, a 3beta-sterol, a 24-hydroxy steroid, a 26-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.


The molecule <smiles>C[C@H]1OC(O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1OC(O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is d-glucosamine deoxygenated at C-6. Its functional parent is D-glucosamine . It is also related to or classified as dideoxyhexose derivative .


The molecule <smiles>C/C(=C/[O-])/C(=C/C(=O)C(=O)O)/O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid. It is a conjugate base of a 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid.


The molecule <smiles>C[C@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/C)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@H]([C@H](O2)C)C)OC(=O)/C=C/C(=O)O)O)O)OC)/C</smiles> is a macrolide consisting resulting from the formal lactonisation of the carboxy group of (2E,4E,6R,7S,8S,10E,12E,14S,15R,16S,17R,18S)-18-[(2R,4R,5S,6R)-4-{[(2E)-3-carboxyprop-2-enoyl]oxy}-2-hydroxy-5,6-dimethyltetrahydro-2H-pyran-2-yl]-7,15,17-trihydroxy-14-methoxy-2,4,6,8,10,16-hexamethylnonadeca-2,4,10,12-tetraenoic acid with the hydroxy group at position 15. It is active against SV40 tumour cells, and inhibits the growth of solid tumour-derived cell lines such as DLD-1 human colon cancer cells with increased cells in G1 and S phases. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a macrolide, a cyclic hemiketal, a member of oxanes, a secondary alcohol, an enoate ester, an alpha,beta-unsaturated monocarboxylic acid and an ether.


The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C=1(C=CC=CC1)CCNC(C(C)=O)C</smiles> <smiles>C=1(C=CC=CC1)CCNC(C(C)=O)C</smiles> is A methyl ketone that is 2-phenylethan-1-amine in which one of the hydrogen's of the amino group is substituted by a 3-oxobutan-2-yl group. It is a volatile organic compound produced by the skin bacterium, S.schleiferi. It has the role of antibacterial agent . It has the role of bacterial metabolite . It is also related to or classified as volatile organic compound , benzenes , secondary amino compound , methyl ketone .


The molecule <smiles>CC(=O)CC1=CC(=CC(=O)O1)O</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one which is substituted at positions 4 and 6 by hydroxy and acetonyl groups, respectively. It has a role as a fungal metabolite. It is a member of 2-pyranones and a ketone.


The molecule <smiles>O=[Os](=O)(=O)=O</smiles> is an osmium coordination entity consisting of four oxygen atoms bound to a central osmium atom via covalent double bonds. It has a role as an oxidising agent, a poison, a fixative and a histological dye.


The molecule <smiles>OP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>OP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is an aryl phosphate resulting from the mono-esterification of phosphoric acid with 4-nitrophenol. It has the role of mouse metabolite . Its functional parent is 4-nitrophenol . It is a conjugate acid of 4-nitrophenyl phosphate(2-) . It is also related to or classified as aryl phosphate .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> is N-[(4S,7R,8R)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN3CCOCC3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN3CCOCC3</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO</smiles> <smiles>O=C1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO</smiles> is published in DOI:10.1021/ja01590a031. Its functional parent is D-glucono-1,5-lactone . It is also related to or classified as disaccharide  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. 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](CC[C@]2([C@H]1CC(=O)C3=C2C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C)C)O</smiles> is a steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by a hydroxy group at position 3, a methyl group at position 4 and oxo groups at positions 7 and 11 (the 3alpha,4alpha,5alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits cytotoxic, anticholinergic and antiserotonergic activities. It has a role as a metabolite, an antineoplastic agent, a cholinergic antagonist and a serotonergic antagonist. It is an 11-oxo steroid, a 7-oxo steroid, a 3alpha-hydroxy steroid, a steroid acid and a monocarboxylic acid.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCC[C@H](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 a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z)-3-hydroxyicosenoic acid It is a (R)-3-hydroxyacyl-CoA, a long-chain fatty acyl-CoA, a 3-hydroxy fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,11Z)-3-hydroxyicosenoyl-CoA(4-).


The molecule <smiles>Cc1ncsc1CCO</smiles> <smiles>Cc1ncsc1CCO</smiles> is A 1,3-thiazole that is thiazole substituted by a methyl group at position 4 and a 2-hydroxyethyl group at position 5. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is 5-(2-hydroxyethyl)-1,3-thiazole . It is also related to or classified as primary alcohol  . It is also related to or classified as 1,3-thiazoles .


The molecule <smiles>P(OC[C@@H](O)[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O)(O)(=O)O</smiles> <smiles>P(OC[C@@H](O)[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O)(O)(=O)O</smiles> is A D-galactose 6-phosphate that is beta-D-galactofuranose in which the hydroxy group at position 6 has been converted into the corresponding dihydrogen phosphate derivative. Its functional parent is beta-D-galactofuranose . It is also related to or classified as D-galactose 6-phosphate .


The molecule <smiles>C1(=C(C=C2C(=C1)C[C@](C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC.[Cl-]</smiles> <smiles>C1(=C(C=C2C(=C1)C[C@](C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC.[Cl-]</smiles> is A hydrochloride resulting from the reaction of equimolar amounts of (R)-donepezil and hydrogen chloride. It is also related to or classified as hydrochloride .


The molecule <smiles>C=12C(=CC(=CC1)OS([O-])(=O)=O)SC(=N2)C3=N[C@@H](CS3)C(=O)[O-]</smiles> <smiles>C=12C(=CC(=CC1)OS([O-])(=O)=O)SC(=N2)C3=N[C@@H](CS3)C(=O)[O-]</smiles> is an  aryl sulfate oxoanion that is the enantiomer of firefly D-sulfoluciferin(2-); major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>COC1OC[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>COC1OC[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the methyl glycoside of L-xylopyranose. Its functional parent is L-xylopyranose . It is also related to or classified as methyl glycoside , monosaccharide derivative .


The molecule <smiles>C(=O)O</smiles> is the simplest carboxylic acid, containing a single carbon. Occurs naturally in various sources including the venom of bee and ant stings, and is a useful organic synthetic reagent. Principally used as a preservative and antibacterial agent in livestock feed. Induces severe metabolic acidosis and ocular injury in human subjects. It has a role as an antibacterial agent, a protic solvent, a metabolite, a solvent and an astringent. It is a conjugate acid of a formate.


The molecule <smiles>COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O</smiles> is the (-)-enantiomer of medicarpin. It has a role as a plant metabolite. It is an enantiomer of a (+)-medicarpin.


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


The molecule <smiles>C(C)CCCCCC/C=C\CCCCCCCCCCC(C(=O)O)O</smiles> <smiles>C(C)CCCCCC/C=C\CCCCCCCCCCC(C(=O)O)O</smiles> is A 2-hydroxy fatty acid that is erucic acid which is substituted by a hydroxy group at position 2. It has the role of plant metabolite . Its functional parent is erucic acid . It is a conjugate acid of 2-hydroxyerucate . It is also related to or classified as 2-hydroxy fatty acid  .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy monounsaturated fatty acid .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4S,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C)C=O</smiles> is a 26-oxo steroid resulting from the oxidation of the terminal methyl group of 4beta,26-dihydroxycholesterol to the corresponding aldehyde. It has a role as a human xenobiotic metabolite. It is a 26-oxo steroid, a 3beta-sterol, a 4-hydroxy steroid, a cholestanoid, an oxysterol, a steroid aldehyde and a 3beta-hydroxy-Delta(5)-steroid.


The molecule <smiles>C(CSC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])O)O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the octasodium salt of sugammadex. Used for reversal of neuromuscular blockade induced by rocuronium and vecuronium in adults undergoing surgery. It has a role as a neuromuscular agent. It contains a sugammadex(8-).


The molecule <smiles>[H+].O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O</smiles> <smiles>[H+].O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O</smiles> is L-altrarate(1-). It has the role of bacterial metabolite . It is a conjugate acid of L-altrarate(2-) . It is also related to or classified as altrarate(1-) .


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


The molecule <smiles>C(C(CCCCCC/C=C\CCCCCC)O)(=O)O</smiles> <smiles>C(C(CCCCCC/C=C\CCCCCC)O)(=O)O</smiles> is A 2-hydroxy fatty acid that is (9Z)-hexadecenoic acid which is substituted by a hydroxy group at position 2. Its functional parent is palmitoleic acid . It is a conjugate acid of 2-hydroxypalmitoleate . It is also related to or classified as 2-hydroxy fatty acid  .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy monounsaturated fatty acid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</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)NC3=CC4=C(C=C3)OCO4</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,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>[H][C@@]1(O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)[C@H](O[C@H]2O[C@@H]2[C@H](O)[C@@H](OC[C@H](O)[C@@]3([H])O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)[C@H](O[C@H]2O[C@@H]2[C@H](O)[C@@H](OC[C@H](O)[C@@]3([H])O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is the eleven-membered core polysaccharide derivitive from Yokenella regensburgei strain PCM 2476. It is also related to or classified as polysaccharide derivative .


The molecule <smiles>O=C1OC(C2=C(C3=CC=CC=C3)C=C(O)C=4C2=CC=CC4O)=CC(=C1)OC</smiles> <smiles>O=C1OC(C2=C(C3=CC=CC=C3)C=C(O)C=4C2=CC=CC4O)=CC(=C1)OC</smiles> is 3-O-methylwailupemycin G. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>CC1=NC=C(C(=C1[O-])C(=O)O)C(=O)[O-]</smiles> is a pyridinedicarboxylate. It derives from a cinchomeronate(2-). It is a conjugate base of a 5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid. It is a tautomer of a 5-oxido-6-methylpyridinium-3,4-dicarboxylate.


The molecule <smiles>C1=NC(=C(N1)C[C@@H](C(=O)O)N)I</smiles> is an iodoamino acid that is L-histidine derivative in which the imidazole ring is substituted by iodine at position 5. It is an iodoamino acid, a non-proteinogenic L-alpha-amino acid and a L-histidine derivative.


The molecule <smiles>O=C(N(O)CCC=1NC=NC1)C2N=C(C3=C(O)C(O)=CC=C3)OC2C</smiles> <smiles>O=C(N(O)CCC=1NC=NC1)C2N=C(C3=C(O)C(O)=CC=C3)OC2C</smiles> is Acinetobactin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>NC(NC(NC(O)=O)=O)=O</smiles> <smiles>NC(NC(NC(O)=O)=O)=O</smiles> is A member of the class of condensed ureas that is urea in which one of the amino groups has had one of the attached hydrogens replaced by a carbamoyl group and the second amino group has had one of its hydrogens replaced by a carboxy group. Its functional parent is carbamic acid . Its functional parent is urea-1-carboxylic acid . It is a conjugate acid of 1-carboxybiuret(1-) . It is also related to or classified as condensed ureas .


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,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>CC[C@H](OC)[C@H](C)CCCC[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](COC)[C@@H](O)[C@H](OC)[C@H]3O)[C@@H](OC)[C@H]2OC)cc1</smiles> <smiles>CC[C@H](OC)[C@H](C)CCCC[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](COC)[C@@H](O)[C@H](OC)[C@H]3O)[C@@H](OC)[C@H]2OC)cc1</smiles> is A lipooligosaccharide consisting of a phenolic phthiocerol core linked to the trisaccharide 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose. It has the role of epitope . Its functional parent is phenolic phthiocerol . It is also related to or classified as lipooligosaccharide .


The molecule <smiles>C[C@@H]1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F</smiles> is 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid that has R configuration. It has a role as an antibacterial drug, an antiinfective agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is an enantiomer of a (S)-temafloxacin.


The molecule <smiles>CN1C(=C(C2=C1N=CC=C2)/C=C/C(=O)N3CCC4=CC(=C(C=C4C3)OC)OC)C5=CC=CC=C5.Cl</smiles> is a hydrochloride resulting from the reaction of SIS3 free base with 1 mol eq. of hydrogen chloride. It has a role as a Smad3 inhibitor. It contains a SIS3 free base(1+).


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)CC3=CC=CC=C3</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)CC3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-12-[(2S)-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-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)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)NC(=O)CCC(F)(F)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2S)-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@H](CO)NC(=O)C1=C(C(=CC=C1)O)O)(OC[C@@H](C(OC[C@@H](C([O-])=O)NC(=O)C2=C(C(=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)=O)NC(=O)C4=C(C(=CC(=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)=O</smiles> <smiles>C([C@H](CO)NC(=O)C1=C(C(=CC=C1)O)O)(OC[C@@H](C(OC[C@@H](C([O-])=O)NC(=O)C2=C(C(=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)=O)NC(=O)C4=C(C(=CC(=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)=O</smiles> is this name is a guess. It is also related to or classified as organic molecular entity .


The molecule <smiles>[O-]C(=O)\C=C/CC(=O)C([O-])=O</smiles> <smiles>[O-]C(=O)\C=C/CC(=O)C([O-])=O</smiles> is an oxo dicarboxylate obtained by removal of a proton from both of the carboxylic acid groups of (Z)-5-oxohex-2-enedioic acid. Its functional parent is hex-2-enedioate . It is also related to or classified as oxo dicarboxylate .


The molecule <smiles>CCCCCCCCCCCCCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexadecanoic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 2-methylhexadecanoic acid. It is a conjugate acid of a 2-methylhexadecanoyl-CoA(4-).


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#24. It derives from an oscr#24. It is a conjugate acid of an oscr#24-CoA(4-).


The molecule <smiles>O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@H](O)C(O)=O</smiles> <smiles>O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@H](O)C(O)=O</smiles> is the D-enantiomer of altraric acid. It is a conjugate acid of D-altrarate(1-) . It is also related to or classified as altraric acid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)F</smiles> is N-[(4R,7S,8S)-5-[(4-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@H](CO)NC(=O)C1=C(C(=CC(=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)(OC[C@@H](C(OC[C@@H](C([O-])=O)NC(=O)C3=C(C(=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)=O)NC(=O)C5=C(C(=CC(=C5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)=O</smiles> <smiles>C([C@H](CO)NC(=O)C1=C(C(=CC(=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)(OC[C@@H](C(OC[C@@H](C([O-])=O)NC(=O)C3=C(C(=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)=O)NC(=O)C5=C(C(=CC(=C5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)=O</smiles> is this name is a guess. Please correct as necessary. It is also related to or classified as organic molecular entity .


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)C(=O)C3=CC=CC=C3</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)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-16-[[4-(dimethylamino)-1-oxobutyl]amino]-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-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)O)O</smiles> is a lignan that consists of 1,2,3,4-tetrahydronaphthalene substituted by a hydroxy group at position 7, hydroxymethyl groups at positions 2 and 3, a methoxy group at position 6 and a 3,4-dihydroxyphenyl group at position 1. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a pentol, a polyphenol and a primary alcohol.


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)[C@H](O[C@H]2O[C@@H]2[C@H](O)[C@@H](OC[C@H](O)[C@@]3([H])O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)[C@H](O[C@H]2O[C@@H]2[C@H](O)[C@@H](OC[C@H](O)[C@@]3([H])O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is the eleven-membered core polysaccharide derivative from Yokenella regensburgei strain PCM 2477. It is also related to or classified as polysaccharide derivative .


The molecule <smiles>CC(=CCC1CC2(C3=C(CC(O3)C(C)(C)O)C(=O)C(C2=O)(C1(C)C)C(=O)C4=CC=CC=C4)CC=C(C)C)C</smiles> is a beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite. It is a beta-diketone, a bridged compound, a cyclic ether, a cyclic ketone, an enone, an organic heterotricyclic compound, a tertiary alcohol, an aromatic ketone and a beta-triketone.


The molecule <smiles>C([C@@H](C(=O)O)N)SS(=O)(=O)O</smiles> is an S-substituted L-cysteine where the S-substituent is specified as a sulfo group. It has a role as a plant metabolite and a human metabolite. It is an organic thiosulfate and a S-substituted L-cysteine. It is a conjugate acid of a S-sulfo-L-cysteinate(1-).


The molecule <smiles>OCCCC([O-])=O</smiles> <smiles>OCCCC([O-])=O</smiles> is A 4-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-hydroxybutyric acid. It has the role of intravenous anaesthetic . It has the role of anaesthesia adjuvant . Its functional parent is butyrate . It is also related to or classified as 4-hydroxy monocarboxylic acid anion  . It is also related to or classified as short-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion .


The molecule <smiles>C1(=C(C=C2C(=C1)C[C@@](C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC</smiles> <smiles>C1(=C(C=C2C(=C1)C[C@@](C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC</smiles> is A piperidinium ion resulting from the protonation of the amino group of (S)-donepezil. It is a conjugate acid of (S)-donepezil . It is also related to or classified as piperidinium ion .


The molecule <smiles>N[C@@H](CSS(O)(=O)=O)C(O)=O</smiles> <smiles>N[C@@H](CSS(O)(=O)=O)C(O)=O</smiles> is an S-substituted L-cysteine where the S-substituent is specified as a sulfo group. It has the role of plant metabolite . It has the role of human metabolite . It is a conjugate acid of S-sulfo-L-cysteinate(1-) .  It is also related to or classified as S-substituted L-cysteine  . It is also related to or classified as organic thiosulfate .


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1[NH+]=C(N)N)O)O)OP(=O)([O-])[O-])O)O</smiles> is the conjugate base of 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate having a dianionic phosphate group and a protonated guanidine; major species at pH 7.3. It is a conjugate base of a 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate.


The molecule <smiles>CCC1=NC=CC(=C1)C(=S)N</smiles> is a thiocarboxamide that is pyridine-4-carbothioamide substituted by an ethyl group at position 2. A prodrug that undergoes metabolic activation by conversion to the corresponding S-oxide. It has a role as an antitubercular agent, an antilipemic drug, a fatty acid synthesis inhibitor, a leprostatic drug and a prodrug. It is a member of pyridines and a thiocarboxamide.


The molecule <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@]1([H])C2(C)C</smiles> <smiles>[H][C@@]12CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@]1([H])C2(C)C</smiles> is A triterpene produced by Macrophomina phaseolina macrophomene synthase. It has the role of fungal metabolite . It is also related to or classified as triterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .


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)CNC</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)CNC</smiles> is 1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)OC(=O)OC(=O)OC(C)(C)C</smiles> <smiles>CC(C)(C)OC(=O)OC(=O)OC(C)(C)C</smiles> is tert-butoxycarbonyl anhydride. Its functional parent is dicarbonic acid . It is also related to or classified as acyclic carboxylic anhydride .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3</smiles> is 2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](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@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](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@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino hexasaccharide that is the carbohydrate portion of ganglioside GalNAc-GD1a. It is also related to or classified as amino heptasaccharide .


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)O</smiles> is a member of the class of anthracenones that is anthracen-9(10H)-one which carries a methyl group at position 6 and hydroxy groups at positions 1, 3 and 8, respectively. It is an intermediate precursor in the synthesis of hypericin. It has a role as a fungal metabolite. It is an anthracenone and a member of phenols.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as linoleoyl. It has a role as a human metabolite. It derives from a linoleic acid. It is a tautomer of a 1-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.


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)CNC</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)CNC</smiles> is 1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consistingof alpha-L-fucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine . Its functional parent is alpha-L-fucose . It is also related to or classified as amino disaccharide , glycosylglucose derivative .


The molecule <smiles>O(CCCCCC(C)C)C(=O)CCCCCCCCCCC</smiles> <smiles>O(CCCCCC(C)C)C(=O)CCCCCCCCCCC</smiles> is A dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of 6-methylheptan-1-ol. Its functional parent is 6-methylheptan-1-ol . It is also related to or classified as dodecanoate ester  .


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


The molecule <smiles>CC(=CCC1=CC(=O)C=CC1=O)C</smiles> is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogen at position 2 has been replaced by a prenyl group. It derives from a 1,4-benzoquinone.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphing-4-enine, a Cer(d43:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>[O-]C(=O)C1CCC(=O)CC1</smiles> <smiles>[O-]C(=O)C1CCC(=O)CC1</smiles> is 4-oxocyclohexanecarboxylate. Its functional parent is cyclohexanecarboxylate . It is also related to or classified as 4-oxo 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)CCCN(C)C)[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)CCCN(C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 4-(dimethylamino)-N-[(3S,9S,10S)-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)C1CC(=O)CN1</smiles> <smiles>OC(=O)C1CC(=O)CN1</smiles> is the 4-isomer of oxoproline. It has the role of metabolite . It is a conjugate acid of 4-oxoprolinate . It is also related to or classified as oxoproline  .


The molecule <smiles>N1=C(N2C(N)=NC=3C=CC=CC32)N=C(C=4C1=C(C=CC4)OC)NCC=5C=CC=CC5</smiles> <smiles>N1=C(N2C(N)=NC=3C=CC=CC32)N=C(C=4C1=C(C=CC4)OC)NCC=5C=CC=CC5</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at positions 2, 5 and 8 by 2-amino-1H-benzimidazol-1-yl, benzylnitrilo and methoxy groups, respectively. It is a ATP-competetive inhibitor of AAA ATPase p97, also known as valosin-containing protein (VCP). It has the role of antineoplastic agent . It is also related to or classified as benzimidazoles , aromatic amine , aromatic ether , quinazolines , primary amino compound , secondary amino compound .


The molecule <smiles>C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O</smiles> is d-Quinovosamine acetylated on the amino nitrogen. Its functional parent is D-quinovosamine . It is also related to or classified as glucosamines .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O</smiles> is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding beta-D-glucopyranoside and alpha-D-glucopyranoside, respectively. It is a beta-D-glucoside, an alpha-D-glucoside and a glucotriose.


The molecule <smiles>CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by lauric (dodecanoic) acid. It is a triglyceride and a dodecanoate ester.


The molecule <smiles>OC[C@H]1C[C@H](Nc2ccc(cc2)[N+]([O-])=O)[C@H](O)C(=O)[C@@H]1O</smiles> <smiles>OC[C@H]1C[C@H](Nc2ccc(cc2)[N+]([O-])=O)[C@H](O)C(=O)[C@@H]1O</smiles> is N-(4-nitrophenyl)-3-oxovalidamine. It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as triol , C-nitro compound , cyclic ketone , substituted aniline , secondary amino compound .


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


The molecule <smiles>C(\C=C\C=C(\C=C\CC(C)(C)O)/C)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCCC(C)(C)O)\C)\C)\C)/C)/C</smiles> <smiles>C(\C=C\C=C(\C=C\CC(C)(C)O)/C)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCCC(C)(C)O)\C)\C)\C)/C)/C</smiles> is A carotenol obtained by formal hydration of a double bond at position 1' of demethylspheroidene. Its functional parent is demethylspheroidene .  It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as carotenol .


The molecule <smiles>N[C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O</smiles> <smiles>N[C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O</smiles> is an L-alpha-amino acid anion arsing from deprotonation of the carboxy and phosphate OH groups of 4-phospho-L-aspartic acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is L-aspartate(2-) . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-glucopyranoside. It is a trisaccharide and a beta-D-glucoside. It derives from a beta-D-galactose.


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\[C@H](CCCCCCCC(=O)[O-])OO</smiles> is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate in which the chiral centre has S configuration. It is a conjugate base of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is an enantiomer of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate.


The molecule <smiles>NC1(CC1)P([O-])([O-])=O</smiles> <smiles>NC1(CC1)P([O-])([O-])=O</smiles> is an organophosphonate oxoanion resulting from the removal of two protons from the phosphonic acid group of 1-aminocyclopropylphosphonic acid. Its functional parent is phosphonate(2-) . It is also related to or classified as organophosphonate(2-)  .


The molecule <smiles>[O-][N+](=O)c1cc[n+]([O-])c2ccccc12</smiles> <smiles>[O-][N+](=O)c1cc[n+]([O-])c2ccccc12</smiles> is A quinoline N-oxide carrying a nitro substituent at position 4. It has the role of carcinogenic agent . It is also related to or classified as quinoline N-oxide , C-nitro compound .


The molecule <smiles>OC(=O)OC(O)=O</smiles> <smiles>OC(=O)OC(O)=O</smiles> is dicarbonic acid. It is also related to or classified as acyclic carboxylic anhydride , chalcocarbonic acid .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,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-(4-methoxyphenyl)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](CO)NC(=O)C1=C2C(=CC=C1)O[Fe+]O2)([O-])=O</smiles> <smiles>C([C@H](CO)NC(=O)C1=C2C(=CC=C1)O[Fe+]O2)([O-])=O</smiles> is fe(3+) bound to N-(2,3-dihydroxybenzoyl)-L-serinate (CHEBI:58154). It is also related to or classified as iron coordination entity .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])NC(=O)CCCCCCC)O</smiles> is an N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as octanoyl; major species at pH 7.3. It is a conjugate base of a N-octanoylsphingosine 1-phosphate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of hexacosanoic acid substituted at position 2 by a 1-hydroxy-16-{2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl}hexadecyl group. It has the role of epitope . It has the role of bacterial metabolite . It is also related to or classified as mycolic acid .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)[O-])O)C)C)(C)C)O</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of cochalic acid. The major species at pH 7.3. It is a conjugate base of a cochalic acid.


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O</smiles> is a beta-D-glucosiduronate that is the conjugate base of acetaminophen O-beta-D-glucosiduronic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an acetaminophen O-beta-D-glucosiduronic acid.