The molecule <smiles>C[C@@H]([C@H](CC(=O)C(=O)[O-])O)O</smiles> is a ketoaldonate and a member of fuconates. It derives from a L-fuconate. It is a conjugate base of a 2-dehydro-3-deoxy-L-fuconic acid.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4)O</smiles> is the simplest member of the class of benzoyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoic acid. It has a role as a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a benzoyl-CoA(4-).


The molecule <smiles>CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13</smiles> <smiles>CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13</smiles> is 3'-demethylstaurosporine. Its functional parent is staurosporine . It is also related to or classified as indolocarbazole alkaloid .


The molecule <smiles>C1=C(C(=O)[C@H]2[C@@H](C1=O)O2)CO</smiles> is an epoxide resulting from epoxidation of the 5-6 double bond of 2-(hydroxymethyl)-1,4-benzoquinone (the 5S,6R enantiomer). It has a role as a Penicillium metabolite. It is an epoxide, a cyclic ketone and a primary allylic alcohol.


The molecule <smiles>C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C</smiles> is a synthetic glucocorticoid drug that is particularly effective as an immunosuppressant, and affects virtually all of the immune system. Prednisone is a prodrug that is converted by the liver into prednisolone (a beta-hydroxy group instead of the oxo group at position 11), which is the active drug and also a steroid. It has a role as a prodrug, an anti-inflammatory drug, an antineoplastic agent, an immunosuppressive agent and an adrenergic agent. It is a 20-oxo steroid, an 11-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.


The molecule <smiles>C(=O)(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O</smiles> is a fluoroalkanoic acid that is perfluorinated decanoic acid. It has a role as a xenobiotic and an environmental contaminant. It derives from a decanoic acid.


The molecule <smiles>C1=CC=C(C=C1)C2=CC(=CC=C2)O</smiles> is a member of the class of hydroxybiphenyls that is phenol in which the hydrogen at position 3 has been replaced by a phenyl group.


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](OC1O)CO)C2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](OC1O)CO)C2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosylmannose consisting of two D-mannopyranose residues joined by a (1->2) glycosidic bond. Its functional parent is D-mannopyranose . It is also related to or classified as glycosylmannose .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is the leukotriene anion that is the dianion of leukotriene C4 arising from deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group. It has a role as a human metabolite. It is a peptide anion and a leukotriene anion. It is a conjugate base of a leukotriene C4.


The molecule <smiles>C(=O)(/C(/[NH3+])=C/[C@H](O)[C@H](O)CO)[O-]</smiles> <smiles>C(=O)(/C(/[NH3+])=C/[C@H](O)[C@H](O)CO)[O-]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of (2Z,4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoic acid; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O</smiles> is dianion of D-erythritol 4-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a D-erythritol 4-phosphate.


The molecule <smiles>C(=O)(/C(/N)=C/[C@H](O)[C@H](O)CO)O</smiles> <smiles>C(=O)(/C(/N)=C/[C@H](O)[C@H](O)CO)O</smiles> is A hexonic acid derivative that is (2Z,4S,5R)-4,5,6-trihydroxyhex-2-enoic acid substituted at position 2 by an amino group. It is also related to or classified as alpha-amino acid  . It is also related to or classified as hexonic acid derivative .


The molecule <smiles>C=1(O)C(=CC(=CC1)C2=C(C=C(C=C2)F)F)C(NN3C(CSC3C4=CC=CC=C4F)=O)=O</smiles> <smiles>C=1(O)C(=CC(=CC1)C2=C(C=C(C=C2)F)F)C(NN3C(CSC3C4=CC=CC=C4F)=O)=O</smiles> is 5-(2,4-Difluorophenyl)-N-[2-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide. It has the role of anticoronaviral agent . It is also related to or classified as biphenyls .


The molecule <smiles>Nc1ccc(Cl)cc1</smiles> <smiles>Nc1ccc(Cl)cc1</smiles> is A chloroaniline in which the chloro atom is para to the aniline amino group. It is also related to or classified as chloroaniline , monochlorobenzenes .


The molecule <smiles>CC[Si](C)(C)C</smiles> is an organosilicon compound that is silane in which the hydrogens have been replaced by three methyl and one ethyl group.


The molecule <smiles>[C@@H](CCC/C=C\CCCCCCCCC)([C@H]([C@H](CO)[NH3+])O)O</smiles> <smiles>[C@@H](CCC/C=C\CCCCCCCCC)([C@H]([C@H](CO)[NH3+])O)O</smiles> is A cationic sphingoid that is the conjugate acid of (4R)-hydroxysphing-(8Z)-enine, obtained by protonation of the primary amino function; major species at pH 7.3. It is also related to or classified as sphingoid base(1+)  .


The molecule <smiles>CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)C</smiles> is a macrolide antibiotic that is narbonolide having a 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue attached at position 6. It is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It derives from a narbonolide. It is a conjugate base of a narbomycin(1+).


The molecule <smiles>N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1CCC[C@H]1C#N</smiles> <smiles>N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1CCC[C@H]1C#N</smiles> is (2S)-2-cyano-1-(4-phenyl-L-phenylalanyl)pyrrolidine. It is also related to or classified as biphenyls , N-acylpyrrolidine , pyrrolidinecarbonitrile , L-phenylalanine derivative .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (12R)-12-hydroxytridecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#22 and a (12R)-12-hydroxytridecanoic acid.


The molecule <smiles>[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C([O-])=O</smiles> <smiles>[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C([O-])=O</smiles> is zwitterionic form of carnosine. It is a conjugate acid of carnosinate . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C</smiles> is a 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine betaine which has octadecyl as the alkyl group. PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis. It has a role as an antihypertensive agent, a beta-adrenergic antagonist, a hematologic agent, a vasodilator agent and a bronchoconstrictor agent.


The molecule <smiles>C1=CC(=CC=2C=CN(C21)S(=O)(=O)C3=CC=C(C=C3)C)C(OC4=CC(=CN=C4)Cl)=O</smiles> <smiles>C1=CC(=CC=2C=CN(C21)S(=O)(=O)C3=CC=C(C=C3)C)C(OC4=CC(=CN=C4)Cl)=O</smiles> is (5-Chloropyridin-3-yl) 1-(4-methylphenyl)sulfonylindole-5-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C(C(CO)(CO)N)O</smiles> is a primary amino compound that is tert-butylamine in which one hydrogen attached to each methyl group is replaced by a hydroxy group. A compound widely used as a biological buffer substance in the pH range 7--9; pKa = 8.3 at 20 ℃; pKa = 7.82 at 37 ℃. It has a role as a buffer. It is a triol and a primary amino compound. It is a conjugate base of a member of Htris.


The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC</smiles> is a phosphatidylcholine 30:0 in which the acyl group specified at positions 1 and 2 is pentadecanoyl. It derives from a pentadecanoic acid.


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C(=O)O)/C)/C</smiles> is a monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid. It is an apo carotenoid C35 terpenoid and a monocarboxylic acid. It is a conjugate acid of a neurosporaxanthin(1-).


The molecule <smiles>Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1O</smiles> <smiles>Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1O</smiles> is A hexahydroxyflavone having the hydroxy groups placed at the 3-, 3'-, 4'-, 5- 7- and 8-positions. It has the role of plant metabolite . It is a conjugate acid of gossypetin-3-olate . It is a conjugate acid of gossypetin(1-) .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as hexahydroxyflavone .


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O</smiles> is an inositol inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as myristoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 34:0(1-).


The molecule <smiles>C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-serine.


The molecule <smiles>CN1CCCC(CC2c3ccccc3Sc3ccccc23)C1</smiles> <smiles>CN1CCCC(CC2c3ccccc3Sc3ccccc23)C1</smiles> is metixene. It has the role of histamine antagonist . It has the role of antiparkinson drug . It has the role of muscarinic antagonist . It is also related to or classified as piperidines , thioxanthenes .


The molecule <smiles>[O-]P(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]</smiles> is an inorganic sodium salt comprised of a diphosphate(4-) anion and four sodium(1+) cations. More commonly known as tetrasodium pyrophosphate, it finds much use in the food industry as an emulsifier and in dental hygiene as a calcium-chelating salt. It has a role as a food emulsifier and a chelator. It contains a diphosphate(4-).


The molecule <smiles>CCC1=C2C(=CC=C1)C3=C(N2)[C@@](OCC3)(CC)CC(=O)O</smiles> is the R-enantiomer of etodolac. It is inactive, in contrast to the enantiomer, (S)-etodolac, which is a preferential inhibitor of cyclo-oxygenase 2 and a non-steroidal anti-inflammatory. The racemate is commonly used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. It is an enantiomer of a (S)-etodolac.


The molecule <smiles>C[C@@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O</smiles> is a deoxyheptose that is L-glycero-D-manno-heptopyranose in which the 7-hydroxy group is substituted by hydrogen. It derives from a D-mannopyranose.


The molecule <smiles>COB(OC)C#C</smiles> <smiles>COB(OC)C#C</smiles> is dimethyl ethynylboronate.  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as alkynylboronic ester .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-eicosenoic acid. It is a long-chain fatty acyl-CoA, a Delta(11)-fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-eicosenoyl-CoA(4-).


The molecule <smiles>C[C@]12CCC[C@]([C@@H]1CCC3=C2C=C(C=C3)O)(C)C(=O)O</smiles> is an abietane diterpenoid lacking the isopropyl substituent with an aromatic C-ring and a hydroxy group at the 12-position. It derives from a hydride of a podocarpane.


The molecule <smiles>CC1=C(SC(=N1)C(=O)[O-])CCOP(=O)([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 a organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate groups of ADP-5-ethyl-4-methylthiazole-2-carboxylic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It derives from an ADP(3-). It is a conjugate base of an ADP-5-ethyl-4-methylthiazole-2-carboxylic acid.


The molecule <smiles>C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.COC1=CC(=C(C=C1NC(=O)C2=CC(=C(C=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)Cl)[O-])Cl)C(=O)[O-])OC)N6CCOCCN(CCOCCOCC6)C7=C(C=C(C(=C7)OC)NC(=O)C8=CC(=C(C=C8)C9=C1C=C(C(=O)C=C1OC1=CC(=C(C=C19)Cl)[O-])Cl)C(=O)[O-])OC</smiles> is a quaternary ammonium salt that is the tetrakis(N,N,N-trimethylmethammonium) salt of 5-({[4-(13-{4-[({3-carboxy-4-[(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)methyl]phenyl}carbonyl)amino]-2,5-bis(methyloxy)phenyl}-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl)-2-hydroxy-5-(methyloxy)phenyl]amino}carbonyl)-2-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid. It has a role as a fluorochrome.


The molecule <smiles>[57Fe]</smiles> is the stable isotope of iron with relative atomic mass 56.935399, 2.1 atom percent natural abundance and nuclear spin 1/2.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC=O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of formic acid. It has a role as an Escherichia coli metabolite. It derives from a formic acid. It is a conjugate acid of a formyl-CoA(4-).


The molecule <smiles>C1=CC=C(C=C1)NC2=CC=C(C=C2)C(=C3C=CC(=NC4=CC=CC=C4)C=C3)C5=CC=C(C=C5)NC6=CC=CC=C6</smiles> is an aromatic amime that is the base component of spirit blue dye (the hydrochloride salt). It has a role as a dye. It is a secondary amino compound, an aromatic amine, an imine and an olefinic compound. It is a conjugate base of a spirit blue(1+).


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H]1C)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H]1C)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylfucose consisting of beta-D-glucopyranose and alpha-L-fucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is alpha-L-fucose . It is also related to or classified as glycosylfucose .


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C=C)(CO)C)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C=C)(CO)C)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of S-(1-hydroxy-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is also related to or classified as S-substituted glutathione(1-)  .


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O</smiles> is a polyketide that is 1-ethyl-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalene in which one of the methyl hydrogens from the ethyl group is replaced by a 4-hydroxy-6-ketopyran-2-yl group. It has a role as an anticholesteremic drug, an Aspergillus metabolite and an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a polyketide, a secondary alcohol, a member of 2-pyranones and a member of hexahydronaphthalenes.


The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)[O-])O)/C</smiles> is a phenolate anion obtained by deprotonation of the 5-hydroxy group of rifamycin SV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a rifamycin SV.


The molecule <smiles>C[C@@]1([C@@H](C[C@H]2[C@H]([C@H]1[N+]#[C-])C3=CNC4=CC=CC(=C43)C2(C)C)Cl)C=C</smiles> is a hapalindole that is hapalindole U in which the pro-R hydrogen at position 8 has been replaced by a chlorine. It is produced by the cyanobacterium Fischerella ambigua. It is an isocyanide, an organic heterotetracyclic compound, an organochlorine compound and a hapalindole.


The molecule <smiles>NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O</smiles> <smiles>NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O</smiles> is 3,3',5'-triiodothyronine. It has the role of human metabolite . It is also related to or classified as iodothyronine .


The molecule <smiles>C=1(C(=C(Cl)C=CC1)C2N(C(CCS2)=O)CC=3OC=CC3)Cl</smiles> <smiles>C=1(C(=C(Cl)C=CC1)C2N(C(CCS2)=O)CC=3OC=CC3)Cl</smiles> is 2-(2,6-Dichlorophenyl)-3-(2-furylmethyl)-1,3-thiazinan-4-one. It has the role of anticoronaviral agent . It is also related to or classified as dichlorobenzene  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CC[C@@H](CC)C(C)C)C)C)CO)O</smiles> is a steroid saponin that is beta-sitosterol substituted by a 3-O-hexacosanoyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Acer okamotoanum, it exhibits anti-complement activity. It has a role as a plant metabolite. It is a steroid saponin, a monosaccharide derivative and a beta-D-glucoside. It derives from a sitosterol and a hexacosanoic acid. It derives from a hydride of a stigmastane.


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C=C)(CO)C)C(=O)NCC(=O)O)C(=O)O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C=C)(CO)C)C(=O)NCC(=O)O)C(=O)O</smiles> is A glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 1-hydroxy-2-methylbut-3-en-2-yl group. It is a conjugate acid of S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione(1-) . It is also related to or classified as glutathione derivative .


The molecule <smiles>[O-]C(=O)CCc1c[nH]c2ccccc12</smiles> <smiles>[O-]C(=O)CCc1c[nH]c2ccccc12</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-(1H-indol-3-yl)propanoic acid. It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCC(C)(C(=O)C(=O)[O-])O</smiles> is the conjugate base of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a 2-oxo monocarboxylic acid anion, a hydroxy monocarboxylic acid anion and a branched-chain saturated fatty acid anion. It derives from a valerate. It is a conjugate base of a 3-hydroxy-3-methyl-2-oxopentanoic acid.


The molecule <smiles>COc1c(O)cc(O)c2c1oc(-c1ccc(O)c(O)c1)c(O)c2=O</smiles> <smiles>COc1c(O)cc(O)c2c1oc(-c1ccc(O)c(O)c1)c(O)c2=O</smiles> is A monomethoxyflavone that is the 8-O-methyl derivative of gossypetin . Its functional parent is gossypetin . It is a conjugate acid of 3',4',5,7-pentahydroxy-8-methoxyflavon-3-olate . It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as flavonols  . It is also related to or classified as pentahydroxyflavone .


The molecule <smiles>CC1(C(=O)NC(=O)N1CO)C</smiles> is an imidazolidine-2,4-dione substituted by a hydroxymethyl group at position 1 and two methyl groups at position 5. It is approved by the FDA for use as an adjuvant in the bleaching of recycled paper and board used in food packaging, and is also a decomposition product of DMDM hydantoin, a preservative and antimicrobial agent used in cosmetics and personal care products. It has a role as an antimicrobial agent. It is an imidazolidine-2,4-dione and a hemiaminal.


The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](O)[C@H]2O)CO)[C@@H](NC(=O)C)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](O)[C@H]2O)CO)[C@@H](NC(=O)C)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>C/C=C/1\\[C@@H]2C[C@H]3C4=NC5=CC=CC=C5[C@]46C[C@@H](C2[C@H]6OC(=O)C)N3[C@@H]1O</smiles> is an indole alkaloid that is vinorine bearing a hydroxy substituent at position 21. It is an indole alkaloid and a hemiaminal. It derives from a vinorine.


The molecule <smiles>CC[C@H](C)C(=O)CC1CC1C/C=C\\C[C@H]([C@@H](CC)C(=O)[O-])O</smiles> is the conjugate base of ketomycolic acid type-3 (XIII'). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond followed by a cis-cyclopropyl group, a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain. It is a mycolate, a branched-chain fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a ketomycolic acid type-3 (XIII').


The molecule <smiles>C#C[C@@H](/C=C/CCCCCCCCC/C=C\\CCCC/C=C\\CCCCCCC/C=C/[C@H](C#C)O)O</smiles> is an enyne that is (4E,13Z,19Z,30E)-tetratriaconta-4,13,19,30-tetraene-1,33-diyne substituted by hydroxy groups at positions 3 and 32 (the 3R,32R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.


The molecule <smiles>[C@H]1(C(C[C@]([C@H]([C@@H]1O)O)(O)CO)=O)O</smiles> <smiles>[C@H]1(C(C[C@]([C@H]([C@@H]1O)O)(O)CO)=O)O</smiles> is A cyclitol that is valiolone in which the the stereochemistry at position 2 has been inverted (from R to S). It has the role of bacterial metabolite . It is also related to or classified as cyclitol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as alicyclic ketone .


The molecule <smiles>[H+].C1=CC2=C(C(=C1)Cl)SC=C2CO[C@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl</smiles> is an organic cation obtained by protonation of the imidazole group of (S)-sertaconazole It is a conjugate acid of a (S)-sertaconazole. It is an enantiomer of an arasertaconazole(1+).


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)OP(=O)(O)O</smiles> is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae.


The molecule <smiles>[C@H]1(O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C)(C[C@@](C)(C(=O)[C@H](C)[C@@H](O)[C@]([C@H](OC([C@@H]([C@H]([C@@H]1C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C)C)=O)CC)(C)O)F)O</smiles> <smiles>[C@H]1(O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C)(C[C@@](C)(C(=O)[C@H](C)[C@@H](O)[C@]([C@H](OC([C@@H]([C@H]([C@@H]1C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C)C)=O)CC)(C)O)F)O</smiles> is an erythromycin derivative that is erythromycin A in which the hydrogen attached to the carbon at position 8 (alpha to the ketone carbonyl group) has been replaced by a fluorine. It has been used (generally as the corresponding monoethyl succinate ester) as an antibacterial drug. It has the role of antibacterial drug . Its functional parent is erythromycin A . It is also related to or classified as organofluorine compound  . It is also related to or classified as cyclic ketone , erythromycin derivative , semisynthetic derivative .


The molecule <smiles>[C@@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a myo-inositol pentakisphosphate that consists of 1D-myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 5 as well as a diphospho group at position 6. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a myo-inositol.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)C(=O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)O)O)OC(=O)C)NC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C</smiles> is a linear amino trisaccharide that consists of three 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by (1->4)-linkages. It is a carbohydrate acid derivative and an amino trisaccharide.


The molecule <smiles>NC(=N)NCCCC([O-])=O</smiles> <smiles>NC(=N)NCCCC([O-])=O</smiles> is A monocarboxylic acid anion that is the  conjugate base of 4-guanidinobutanoic acid. It has the role of fungal metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O</smiles> is an alpha-L-arabinopyranoside having a 4-nitrophenyl substituent at the anomeric position It has a role as a chromogenic compound. It is an alpha-L-arabinopyranoside and a C-nitro compound. It derives from a 4-nitrophenol.


The molecule <smiles>CC(C)(C)[NH3+]</smiles> <smiles>CC(C)(C)[NH3+]</smiles> is the cation resulting from the protonation of the nitrogen atom of tert-butylamine. It is a conjugate acid of tert-butylamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@H](C1=NC=CC2=C1NC3=CC=CC=C23)O</smiles> is a member of the class of beta-carbolines that is beta-carboline substituted by a 1-hydroxyethyl group at position 1 (the R enantiomer). It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of beta-carbolines and a secondary alcohol. It derives from a hydride of a beta-carboline.


The molecule <smiles>CCC(C)CCCCCCCCCCCCCCCCCCCCCO</smiles> is a very long-chain primary fatty alcohol that is tetracosan-1-ol substituted by a methyl group at position 22. It derives from a tetracosan-1-ol.


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O</smiles> is A C19-gibberellin, initially identified in Phaseolus coccineus. It differs from gibberellin A1 in the presence of an extra beta-OH group at C-3 (gibbane numbering). It has the role of plant metabolite . It is a conjugate acid of gibberellin A8(1-) .  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O</smiles> is a spirostanyl glycoside that consists of the trisaccharide alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc attached to position 3 of 26-(beta-D-glucopyranosyloxy)-3beta,22-dihydroxyfurost-5-ene via a glycosidic linkage. Found in several plant species including yams, asparagus and funugreek. It has a role as a metabolite. It is a steroid saponin, a trisaccharide derivative, a beta-D-glucoside, a pentacyclic triterpenoid and a cyclic hemiketal. It derives from a diosgenin. It derives from a hydride of a spirostan.


The molecule <smiles>C[N+](C)(C)[C@@H](CC1=C[NH+]=C(N1)S)C(=O)[O-]</smiles> is an alpha-amino-acid cation obtained by protonation of the imidazole ring of ergothioneine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an ergothioneine.


The molecule <smiles>C1[C@](C=C)(C)O1</smiles> <smiles>C1[C@](C=C)(C)O1</smiles> is an epoxide carrying methyl and vinyl substituents at position 2 (the R-enantiomer). It is also related to or classified as epoxide  . It is also related to or classified as olefinic compound .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 2-methoxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-methoxyestrone 3-O-(beta-D-glucuronide).


The molecule <smiles>C(CC(=O)[O-])CN</smiles> is an gamma-amino acid anion resulting from the deprotonation of the carboxy group of gamma-aminobutyric acid. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a gamma-aminobutyric acid.


The molecule <smiles>OC(=O)C1=NCCSC1</smiles> <smiles>OC(=O)C1=NCCSC1</smiles> is 3,4-dehydrothiomorpholine-3-carboxylic acid. It is a conjugate acid of 3,4-dehydrothiomorpholine-3-carboxylate . It is also related to or classified as thiomorpholinemonocarboxylic acid , 1,4-thiazine .


The molecule <smiles>CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C/C=C/C=C/C4=[N+](C5=C(C4(C)C)C=C(C=C5)C(=O)O)CCCCS(=O)(=O)[O-])(C)C.[K+].[K+]</smiles> is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-2(2-).


The molecule <smiles>CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC</smiles> is a capsaicinoid that is the carboxamide resulting from the formal condensation of the amino group of 4-hydroxy-3-methoxybenzylamine with the carboxy group of nonanoic acid. It is the active ingredient in many pepper sprays. It has a role as a lachrymator. It is a capsaicinoid and a member of phenols.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO</smiles> is an oxysterol that is cholesterol substituted at position 26 by a hydroxy group. It has the role of human metabolite . It has the role of EC 3.1.1.1 (carboxylesterase) inhibitor . Its functional parent is cholesterol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 26-hydroxy steroid , oxysterol .


The molecule <smiles>CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A dicarboxylic acid monoester that is ethyl 4-phenylbutanoate in which a hydrogen alpha to the carboxy group is substituted by the amino group of L-alanyl-L-proline (S-configuration). It has the role of geroprotector . It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It has the role of prodrug . Its functional parent is enalaprilat (anhydrous) .  It is also related to or classified as dipeptide  . It is also related to or classified as dicarboxylic acid monoester .


The molecule <smiles>[H]C(=C([H])c1cc(O)cc(O)c1)c1ccc(O)cc1</smiles> <smiles>[H]C(=C([H])c1cc(O)cc(O)c1)c1ccc(O)cc1</smiles> is A stilbenol that is stilbene in which the phenyl groups are substituted at positions 3, 5, and 4' by hydroxy groups. It has the role of glioma-associated oncogene inhibitor . It has the role of geroprotector . It has the role of antioxidant . It has the role of phytoalexin .   It is also related to or classified as stilbenol  . It is also related to or classified as polyphenol , resorcinols .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O</smiles> is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and (11Z)-octadecenoyl respectively. It has a role as a human metabolite. It derives from an all-cis-8,11,14,17-icosatetraenoic acid and a cis-vaccenic acid.


The molecule <smiles>C=1(C=CC(=CC1)N[C@H](S(O)(=O)=O)C=2C(N(N(C2C)C)C=3C=CC=CC3)=O)S(NC=4C=CC(=NN4)OC)(=O)=O</smiles> <smiles>C=1(C=CC(=CC1)N[C@H](S(O)(=O)=O)C=2C(N(N(C2C)C)C=3C=CC=CC3)=O)S(NC=4C=CC(=NN4)OC)(=O)=O</smiles> is A (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl){4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino}methanesulfonic acid that has R configuration at the chiral centre. It is also related to or classified as (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl){4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino}methanesulfonic acid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC</smiles> is an ammonium ion that is the conjugate acid of 1,2-distearoylphosphatidylethanolamine, arising from protonation of the amino group. It is a conjugate acid of a 1,2-distearoylphosphatidylethanolamine.


The molecule <smiles>CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O</smiles> is a vinca alkaloid with formula C46H56N4O10 found in the Madagascar periwinkle, Catharanthus roseus. It is used (commonly as the corresponding sulfate salt)as a chemotherapy drug for the treatment of leukaemia, lymphoma, myeloma, breast cancer and head and neck cancer. It has a role as a tubulin modulator, a microtubule-destabilising agent, a plant metabolite, an antineoplastic agent and a drug. It is a methyl ester, an acetate ester, a tertiary alcohol, a member of formamides, an organic heteropentacyclic compound, an organic heterotetracyclic compound, a tertiary amino compound and a vinca alkaloid. It is a conjugate base of a vincristine(2+). It derives from a hydride of a vincaleukoblastine.


The molecule <smiles>CS(=O)CCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a thia-glucosinolic acid that is glucoberteroin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide. It derives from a pentylglucosinolic acid and a glucoberteroin.


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C(=O)N2</smiles> is an indoledione that is the 2,3-diketo derivative of indole. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and a plant metabolite.


The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@@H]3O)CO)O)O[C@@H]([C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@@H]3O)CO)O)O[C@@H]([C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> is [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-Acetamido-2-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>C=1C=2N(C=CC2C=C(C1)C(OC=3C=NC=C(C3)Cl)=O)S(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]</smiles> <smiles>C=1C=2N(C=CC2C=C(C1)C(OC=3C=NC=C(C3)Cl)=O)S(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]</smiles> is (5-Chloropyridin-3-yl) 1-(3-nitrophenyl)sulfonylindole-5-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CC/C=C/[C@H]1C[C@@H](C(=O)O1)[C@](CC(=O)O[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)O)(C(=O)O)O</smiles> is a carboxylic ester obtained by the formal condensation of the 4-carboxy group of (2R)-2-hydroxy-2-{(3R,5R)-2-oxo-5-[(1E,5Z,8Z)-tetradeca-1,5,8-trien-1-yl]tetrahydrofuran-3-yl}butanedioic acid with the hydroxy group of 3-carboxy-2,3-dideoxy-L-threo-pentaric acid. It is a fungal metabolite that acts as an inhibitor of geranylgeranyltransferase type I(GGTase I) of pathogenic fungal species. It has a role as a metabolite, an antifungal agent and an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It is a tetracarboxylic acid, a carboxylic ester and a butan-4-olide. It derives from a pentaric acid.


The molecule <smiles>C=1(C=CC(=CC1)N[C@@H](S(O)(=O)=O)C=2C(N(N(C2C)C)C=3C=CC=CC3)=O)S(NC=4C=CC(=NN4)OC)(=O)=O</smiles> <smiles>C=1(C=CC(=CC1)N[C@@H](S(O)(=O)=O)C=2C(N(N(C2C)C)C=3C=CC=CC3)=O)S(NC=4C=CC(=NN4)OC)(=O)=O</smiles> is A (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl){4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino}methanesulfonic acid that has S configuration at the chiral centre. It is also related to or classified as (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl){4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino}methanesulfonic acid  .


The molecule <smiles>CC1=C(C(=O)C(=C)O1)O</smiles> is a member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively. It is a member of furans, an enol, a cyclic ketone and an enone. It is a tautomer of a 2-methyl-5-methylenefuran-3,4-dione.


The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@@H](OC2O[C@@H]([C@H](O)[C@@H](OS(O)(=O)=O)[C@H]2NC(=O)C)CO)[C@H](OC1O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)CO)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@@H](O)[C@@H](OC2O[C@@H]([C@H](O)[C@@H](OS(O)(=O)=O)[C@H]2NC(=O)C)CO)[C@H](OC1O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)CO)(O)(=O)=O</smiles> is [(3R,4R,5S,6R)-3-Acetamido-5-hydroxy-2-[(2R,3R,4S,5R)-4-hydroxy-2-(hydroxymethyl)-5-sulfooxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>C=1(C=C(C=NC1)Cl)OC(=O)C2=CC=C3C(=C2)C=CN3</smiles> <smiles>C=1(C=C(C=NC1)Cl)OC(=O)C2=CC=C3C(=C2)C=CN3</smiles> is (5-Chloropyridin-3-yl) 1H-indole-5-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C1=C2C(=NC=NN2C(=C1)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)C#N)N</smiles> is a C-nucleoside analog that is (2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile substituted by a 4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl group at position 2. It is the active metabolite of remdesivir and exhibits a broad range of inhibitory activity against various RNA viruses including HCV, parainfluenza and SARS-CoV. It has a role as a drug metabolite, an antiviral agent and an anticoronaviral agent. It is a pyrrolotriazine, a nitrile, a C-nucleoside and an aromatic amine.


The molecule <smiles>[H]C(=O)[C@@H]([NH3+])CCC([O-])=O</smiles> <smiles>[H]C(=O)[C@@H]([NH3+])CCC([O-])=O</smiles> is zwitterionic form of (S)-4-amino-5-oxopentanoic acid. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC</smiles> is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine carrying a N-tert-butyl, N'-cyclopropyl and a methylsulfanyl group at position 6. It has a role as an antifouling biocide, a xenobiotic and an environmental contaminant. It is an aryl sulfide, a member of cyclopropanes and a diamino-1,3,5-triazine. It derives from a 1,3,5-triazine-2,4-diamine. It derives from a hydride of a 1,3,5-triazine.


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)OCCCCCN)C)O)O)O)O</smiles> is a disaccharide derivative consisting of two alpha-L-rhamnosyl residues linked (1->3) and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a disaccharide derivative and a glycoside.


The molecule <smiles>Nc1ccc(Cl)c(Cl)c1</smiles> <smiles>Nc1ccc(Cl)c(Cl)c1</smiles> is A dichloroaniline having the two chloro-substituents at the 3- and 4-positions. It has the role of xenobiotic . It has the role of epitope . Its functional parent is 1,2-dichlorobenzene . It is also related to or classified as dichloroaniline  .


The molecule <smiles>C1=C(C=C(C(=C1C(=O)O)O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a monohydroxybenzoic acid consisting of 2-hydroxybenzoic acid having nitro substituents at the 3- and 5-positions. It is used in colorimetric testing for the presence of free carbonyl groups (C=O) in reducing sugars. It has a role as a hapten. It is a C-nitro compound and a monohydroxybenzoic acid. It derives from a salicylic acid.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCC/C=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z)-icosatrienoyl-CoA(4-).


The molecule <smiles>C(CCl)SCCCl</smiles> is an ethyl sulfide that is diethyl sulfide in which a hydrogen from each of the terminal methyl groups is replaced by a chlorine. It is a powerful vesicant regulated under the Chemical Weapons Convention. It has a role as an alkylating agent, a vesicant and a carcinogenic agent. It is an organochlorine compound and an ethyl sulfide.


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a triacylglycerol 50:7 in which the acyl groups at positions 1, 2 and 3 are specified as dodecanoyl, (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl respectively. It has a role as a human xenobiotic metabolite.


The molecule <smiles>CC1=C(C=C2C=CC3=C(C=CC(=C3O)CC=C(C)C)OC2=C1OC)O</smiles> is a dibenzooxepine that is dibenzo[b,f]oxepine substituted by a methoxy group at position 6, a methyl group at position 7, a prenyl group at position 2 and hydroxy groups at positions 1 and 8 respectively. It is isolated from the roots of Bauhinia saccocalyx and exhibits antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a dibenzooxepine, a polyphenol and an aromatic ether.


The molecule <smiles>C(=O)(C(=N)C[C@H](O)[C@H](O)CO)O</smiles> <smiles>C(=O)(C(=N)C[C@H](O)[C@H](O)CO)O</smiles> is A hexonic acid derivative that is (4S,5R)-4,5,6-trihydroxyhexanoic acid substituted at position 2 by an imino group.  It is also related to or classified as ketimine  . It is also related to or classified as dehydroamino acid , hexonic acid derivative .


The molecule <smiles>COC(=O)C1=CC=C(C=C1)O</smiles> is a 4-hydroxybenzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with methanol. It is the most frequently used antimicrobial preservative in cosmetics. It occurs naturally in several fruits, particularly in blueberries. It has a role as a plant metabolite, an antimicrobial food preservative, a neuroprotective agent and an antifungal agent.


The molecule <smiles>CC(C)OP(O)(O)=O</smiles> <smiles>CC(C)OP(O)(O)=O</smiles> is monophosphorylated isopropyl alcohol. It has the role of phosphoantigen . It is also related to or classified as monoalkyl phosphate .


The molecule <smiles>C[C@H](N(C)C)C(O)=O</smiles> <smiles>C[C@H](N(C)C)C(O)=O</smiles> is A methyl-L-alanine in which both the amino hydrogens of L-alanine are replaced by methyl groups. It is also related to or classified as methyl-L-alanine .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O)O)O</smiles> is a glycosylglucose consisting of alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-D-glucose and an alpha-D-galactose.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCC(C)C)O</smiles> is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphinganine and a Cer(d34:0).


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)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CCC=C(C)C)CO)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a polyprenyl glycosyl phosphate consisting of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactose attached at the 1-position to decaprenyl phosphate. It is a conjugate acid of an alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-).


The molecule <smiles>O1C(OC[C@H]2OC(O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1C(OC[C@H]2OC(O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosylarabinose consisting of D-mannopyranose and D-arabinofuranose joined in sequence by a (1->5) glycosidic bond. Its functional parent is D-mannopyranose . Its functional parent is D-arabinofuranose . It is also related to or classified as glycosylarabinose , partially-defined glycan .


The molecule <smiles>COC(=O)[C@H]([C@@H]1CCCCN1)C2=CC=CC=C2</smiles> is a methyl phenyl(piperidin-2-yl)acetate in which both stereocentres have S configuration. It is the inactive enantiomer in the racemic drug methylphenidate. It is an enantiomer of a dexmethylphenidate.


The molecule <smiles>CC(C)C(=O)OP(=O)([O-])[O-]</smiles> is dianion of 2-methylpropanoyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-methylpropanoyl phosphate.


The molecule <smiles>CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an S-glycosyl compound consisting of beta-D-1-thiogalactose having an isopropyl group attached to the anomeric sulfur. It is also related to or classified as S-glycosyl compound .


The molecule <smiles>C=1(C=CC(=CC1)N)S(NC=2N=CC(=CN2)C)(=O)=O</smiles> <smiles>C=1(C=CC(=CC1)N)S(NC=2N=CC(=CN2)C)(=O)=O</smiles> is A substituted aniline that is sulfanilamide in which on of the hydrogens of the sulfonamide group has been replaced by a 5-methylpyrimidin-2-yl group. It has the role of antibacterial drug . It is also related to or classified as pyrimidines , substituted aniline , sulfonamide antibiotic .


The molecule <smiles>[C-]#[O+]</smiles> is a one-carbon compound in which the carbon is joined only to a single oxygen. It is a colourless, odourless, tasteless, toxic gas. It has a role as a neurotoxin, a signalling molecule, a vasodilator agent, a neurotransmitter, a metabolite, a P450 inhibitor, a ligand, a biomarker, a probe, a human metabolite, a mouse metabolite, an EC 1.9.3.1 (cytochrome c oxidase) inhibitor and a mitochondrial respiratory-chain inhibitor. It is a one-carbon compound, a gas molecular entity and a carbon oxide. It is a conjugate base of a carbon monoxide(1+).


The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)COS(O)(=O)=O)[C@H]3O)CO)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)COS(O)(=O)=O)[C@H]3O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CCC(=C)C(C)C)[H]</smiles> <smiles>C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CCC(=C)C(C)C)[H]</smiles> is 24-methylidenelophenol. It has the role of mouse metabolite . It is also related to or classified as 3beta-hydroxy steroid  .


The molecule <smiles>CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> <smiles>CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> is 3''-adenylylstreptomycin. Its functional parent is streptomycin . It is also related to or classified as aldehyde  .   It is also related to or classified as nucleotide-oligosaccharide  . It is also related to or classified as guanidines , streptomycin phosphate , purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .


The molecule <smiles>CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C</smiles> is a benzamide obtained via formal condensation of 4-acetamidobenzoic acid and 2-(diethylamino)ethylamine. It has a role as an anti-arrhythmia drug. It is a member of benzamides and a member of acetamides.


The molecule <smiles>[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\C=C/C=C/CC\C(C)=C/C(=O)O2)O1</smiles> <smiles>[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\C=C/C=C/CC\C(C)=C/C(=O)O2)O1</smiles> is A bicyclic macrolide natural product consisting of a 16-membered bicyclic lactone attached to the rare 2-thiazolidinone moiety. It is obtained from the Red Sea sponge Latrunculia magnifica and from the Fiji Islands sponge Cacospongia mycofijiensis. Latrunculin A inhibits actin polymerisation, microfilament organsation and microfilament-mediated processes. It has the role of metabolite . It has the role of toxin . It has the role of actin polymerisation inhibitor . It is also related to or classified as macrolide  . It is also related to or classified as oxabicycloalkane , thiazolidinone , cyclic hemiketal .


The molecule <smiles>CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C</smiles> is a member of the class of pyridopyrimidines that is 2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7-one bearing additional methyl, acetyl and cyclopentyl substituents at positions 5, 6 and 8 respectively. It is used in combination with letrozole for the treatment of metastatic breast cancer. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a pyridopyrimidine, an aminopyridine, a secondary amino compound, a member of piperidines, an aromatic ketone, a member of cyclopentanes and a tertiary amino compound.


The molecule <smiles>OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> <smiles>OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is the trans-isomer of caffeic acid. It has the role of geroprotector . It has the role of mouse metabolite . It is a conjugate acid of trans-caffeate . It is also related to or classified as caffeic acid  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is an alpha-D-Galp-(1->3)-D-GalpNAc in which the anomeric centre at the reducing end has alpha-configuration. It is an alpha-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine linked (1->4) and (1->6). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C=1(C(=CN=C(N1)N)CC=2C=3C=C[C@@](OC3C(=C(C2)OC)OC)(C4CC4)[H])N</smiles> <smiles>C=1(C(=CN=C(N1)N)CC=2C=3C=C[C@@](OC3C(=C(C2)OC)OC)(C4CC4)[H])N</smiles> is A 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine in which the chiral centre has S configuration. It has the role of antibacterial drug . It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor . It is also related to or classified as 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine  .


The molecule <smiles>[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1.NC(=N)NCCN1CCCCCCC1</smiles> <smiles>[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1.NC(=N)NCCN1CCCCCCC1</smiles> is A organic sulfate salt composed of two molecules of guanethidine and one of sulfuric acid. It has the role of antihypertensive agent . It is also related to or classified as organic sulfate salt .


The molecule <smiles>N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O</smiles> <smiles>N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O</smiles> is an optically active form of dopa having L-configuration. Used to treat the stiffness, tremors, spasms, and poor muscle control of Parkinson's disease. It has the role of plant growth retardant . It has the role of antiparkinson drug . It has the role of dopaminergic agent . It has the role of prodrug . It has the role of neurotoxin . It has the role of hapten . It has the role of allelochemical . It has the role of antidyskinesia agent . It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of human metabolite . It is a conjugate acid of L-dopa(1-) .  It is also related to or classified as dopa  . It is also related to or classified as L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C1=C(C(=C(N1)CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CO)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O</smiles> is a member of bilanes. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a preuroporphyrinogen(8-).


The molecule <smiles>C=1(C=CC(=CC1)N)S(NC(N)=S)(=O)=O</smiles> <smiles>C=1(C=CC(=CC1)N)S(NC(N)=S)(=O)=O</smiles> is A substituted aniline that is thiourea in which one of the hydrogens has been replaced by a (p-aminophenyl)sulfonyl group. It has the role of antibacterial drug . It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor . Its functional parent is sulfanilamide . It is also related to or classified as substituted aniline , thioureas , sulfonamide antibiotic .


The molecule <smiles>OC[C@H]1O[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A glycosylmannose consisting of an alpha-D-galactopyranose residue and a beta-D-mannopyranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is alpha-D-galactose . Its functional parent is beta-D-mannose . It is also related to or classified as glycosylmannose .


The molecule <smiles>CC(=C)[C@H](CCC(=O)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-isopropenyl-6-oxoheptanoic acid. It has a role as a mouse metabolite. It is an oxo-fatty acyl-CoA, a branched-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a heptanoyl-CoA and a (3R)-3-isopropenyl-6-oxoheptanoic acid.


The molecule <smiles>NC(=N)NCCN1CCCCCCC1</smiles> <smiles>NC(=N)NCCN1CCCCCCC1</smiles> is A member of the class of  guanidines in which one of the hydrogens of the amino group has been replaced by a 2-azocan-1-ylethyl group. It has the role of antihypertensive agent . It has the role of adrenergic antagonist . It has the role of sympatholytic agent . Its functional parent is guanidine . It is also related to or classified as guanidines , azocanes .


The molecule <smiles>C([C@@H](C(=O)O)N)S(=O)O</smiles> is the organosulfinic acid arising from oxidation of the sulfhydryl group of L-cysteine. It has a role as a metabotropic glutamate receptor agonist, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an organosulfinic acid and a S-substituted L-cysteine. It is a conjugate acid of a 3-sulfino-L-alanine(1-). It is a tautomer of a L-cysteine-S-dioxide.


The molecule <smiles>NC(=[NH2+])NCCCC([O-])=O</smiles> <smiles>NC(=[NH2+])NCCCC([O-])=O</smiles> is zwitterionic form of 4-guanidinobutanoic acid. It is also related to or classified as zwitterion  .


The molecule <smiles>CC1=NC=C(C=C1)C2=C(C=C(C=N2)Cl)C3=CC=C(C=C3)S(=O)(=O)C</smiles> is a member of the class of bipyridines that is 2,3'-bipyridine which is substituted at the 3, 5, and 6' positions by 4-(methylsulfonyl)phenyl, chlorine, and methyl groups, respectively. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a sulfone, a member of bipyridines and an organochlorine compound.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O</smiles> is A trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions  3, 7 and 12 (the 3alpha,7alpha,12beta stereoisomer). It has the role of human metabolite . It is a conjugate acid of 3alpha,7alpha,12beta-trihydroxy-5beta-cholanate . It is also related to or classified as trihydroxy-5beta-cholanic acid .


The molecule <smiles>OC(=O)Cc1ccccc1O</smiles> <smiles>OC(=O)Cc1ccccc1O</smiles> is A hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2-hydroxyphenyl group. It is a metabolite of phenylalanine and is excreted in the urine of patients suffering from diseases like phenylketonuria. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is acetic acid . Its functional parent is phenol . It is a conjugate acid of (2-hydroxyphenyl)acetate . It is also related to or classified as phenols  . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](CO)O</smiles> is a 3-acyl-sn-glycerol where alpha-linolenoyl is the 3-acyl group. It is a 1-alpha-linolenoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-alpha-linolenoyl-sn-glycerol.


The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)C2=C3C(=CO2)C(=O)O[C@H](COC)[C@]13C</smiles> <smiles>[H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)C2=C3C(=CO2)C(=O)O[C@H](COC)[C@]13C</smiles> is wortmannin. It has the role of radiosensitizing agent . It has the role of anticoronaviral agent . It has the role of geroprotector . It has the role of antineoplastic agent . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It has the role of Penicillium metabolite . It has the role of autophagy inhibitor . It is also related to or classified as delta-lactone  .   It is also related to or classified as acetate ester  . It is also related to or classified as organic heteropentacyclic compound , cyclic ketone .


The molecule <smiles>CCCCCC(=O)C=CC=CCCCCCCCC(=O)O</smiles> is an oxooctadecadienoic acid that is 9,11-octadecadienoic acid in which the oxo group is located at position 13. It is an enone and an oxooctadecadienoic acid.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@@H]2C4=CC(=O)OC4)CCC5[C@@]3(CCCC5)C</smiles> is a steroid lactone that is a C23 steroid with methyl groups at C-10 and C-13 and a butenolide ring at C-17. It is a steroid fundamental parent and a member of cardenolides.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCOP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a mannose phosphate consisting of beta-D-mannose having a (4S)-4-methylheptacosyl)phosphate group at position 1. Synthetic analogue of beta-D-mannosyl C32-phosphomycoketide.


The molecule <smiles>Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O</smiles> <smiles>Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O</smiles> is coproporphyrin III. It has the role of human metabolite . It is a conjugate acid of coproporphyrin III(4-) . It is also related to or classified as coproporphyrin .


The molecule <smiles>CC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to an -N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It occurs in Lepidium sativum (garden cress) and Armoracia lapathifolia (horseraddish). A flavour component; the hydrolysis product, ethyl isothiocyanate, is very pungent and garlic-like.


The molecule <smiles>Ic1c[nH]c(=O)[nH]c1=O</smiles> <smiles>Ic1c[nH]c(=O)[nH]c1=O</smiles> is an organoiodine compound consisting of uracil having an iodo substituent at the 5-position. It has the role of antimetabolite . Its functional parent is uracil . It is also related to or classified as organoiodine compound  .


The molecule <smiles>COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1O</smiles> <smiles>COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1O</smiles> is A dimethoxyflavone that is the 3,7-di-O-methyl derivative of quercetagetin. Its functional parent is quercetagetin . It is a conjugate acid of 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone(1-) .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as dimethoxyflavone .


The molecule <smiles>C(\C1=[N+](C=2C=CC=CC2S1)CCCS([O-])(=O)=O)=C(\C=C\3/N(C4=C(S3)C=CC(=C4)OC)CC)/OC</smiles> <smiles>C(\C1=[N+](C=2C=CC=CC2S1)CCCS([O-])(=O)=O)=C(\C=C\3/N(C4=C(S3)C=CC(=C4)OC)CC)/OC</smiles> is 3-[2-[(E,3E)-3-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate. It has the role of anticoronaviral agent . It is also related to or classified as benzothiazoles .


The molecule <smiles>CC(C(=O)O)NCCCC[C@@H](C(=O)O)N</smiles> is a L-lysine derivative formed during the reaction between methylglyoxal and protein. CEL is a homologue of N(epsilon)-(carboxymethyl)lysine (CML), an advanced glycation end-product that is formed on reaction of glyoxal or glycolaldehyde with protein and on oxidative cleavage of fructoselysine, the Amadori adduct formed on glycation of protein by glucose. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O</smiles> is a quinolone and a secondary alcohol. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, an antiglaucoma drug, an anti-arrhythmia drug and a sympatholytic agent. It is a conjugate base of a carteolol(1+).


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(=O)C4=CC=CC=C4)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzoylsuccinic acid.


The molecule <smiles>C=1(C=C(C(=C(C1)OC)Br)OC)CC=2C(=NC(=NC2)N)N</smiles> <smiles>C=1(C=C(C(=C(C1)OC)Br)OC)CC=2C(=NC(=NC2)N)N</smiles> is an aminopyrimidine that is 2,4-diaminopyrimidine in which the hydrogen at position 5 has been replaced by a 4-bromo-3,5-dimethoxybenzyl group. It has the role of antiinfective agent . It has the role of antibacterial drug . It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor . It is also related to or classified as bromobenzenes , aminopyrimidine , methoxybenzenes .


The molecule <smiles>[H][C@@]1(CCc2c(C)ccc(O)c2O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> <smiles>[H][C@@]1(CCc2c(C)ccc(O)c2O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> is A seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears hydroxy groups at positions 3 and 4. It is also related to or classified as seco-androstane .


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 that has R configuration at the chiral centre. It is a conjugate base of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is an enantiomer of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate.


The molecule <smiles>CCC[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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyoctanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-), a medium-chain fatty acyl-CoA(4-) and a short-chain (R)-3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyhexanoyl-CoA.


The molecule <smiles>CC1=C[C@H]([C@@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O</smiles> is a member of the class of 1-benzofurans isolated from Sorocea muriculata that has been shown to exhibit antibacterial activity against methicillin-resistant Staphylococcus aureus. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a member of resorcinols, a member of 1-benzofurans and an aromatic ketone.


The molecule <smiles>CC1=CN(C(=O)NC1C2=C(C(=NC(=O)N2[C@H]3C[C@@H]([C@H](O3)CO)O)N)O)[C@H]4C[C@@H]([C@H](O4)CO)O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ring assembly.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](C(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)O)O)O</smiles> is dianion of GDP-L-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a GDP-L-fucose.


The molecule <smiles>CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC=CC=C1</smiles> is a racemate composed of equal amounts of (R)- and (S)-proglumide. A non-selective CCK antagonist that was used primarily for treatment of stomach ulcers, but has been replaced by newer drugs. It has a role as a drug metabolite, a xenobiotic metabolite, a cholinergic antagonist, an anti-ulcer drug, a cholecystokinin antagonist, a gastrointestinal drug, a delta-opioid receptor agonist and an opioid analgesic. It contains a (R)-proglumide and a (S)-proglumide.


The molecule <smiles>[H][C@@]12O[C@]3([H])C=C(C)CC[C@]3(C)[C@@](C)(C[C@H]1O)[C@]21CO1</smiles> <smiles>[H][C@@]12O[C@]3([H])C=C(C)CC[C@]3(C)[C@@](C)(C[C@H]1O)[C@]21CO1</smiles> is A trichothecene mycotoxin produced by Fusarium graminearum. It is a biosynthetic precursor in the synthesis of T2-toxin. It has the role of fungal metabolite . It is also related to or classified as secondary alcohol  .  It is also related to or classified as trichothecene  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>C[C@H](C(=O)OC1C=CC(C=C1)(CC(=O)C(=O)O)C(=O)O)O</smiles> is a carboxylic acid having D-lactic acid as the carboxylic acid component and a 3-hydroxycyclohexa-1,4-diene as the alcohol component. It is an oxo dicarboxylic acid and a lactate ester. It derives from a (R)-lactic acid.


The molecule <smiles>N1/C(/C(/C2=C1C=CC=C2)=N/O)=C/3\C(NC4=C3C=CC=C4)=O</smiles> <smiles>N1/C(/C(/C2=C1C=CC=C2)=N/O)=C/3\C(NC4=C3C=CC=C4)=O</smiles> is A member of the class of biindoles that is indirubin in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of osteogenesis regulator . It has the role of neuroprotective agent . It has the role of anti-obesity agent . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as alkaloid  . It is also related to or classified as ketoxime  . It is also related to or classified as ring assembly , oxindoles , bisindole .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is A very long-chain fatty acid that is tricosane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has the role of plant metabolite . It has the role of human metabolite . It has the role of Daphnia magna metabolite . It is a conjugate acid of tricosanoate . It is also related to or classified as very long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)C</smiles> is a extended flavonoid that is 6H,7H-chromeno[4,3-b]chromen-7-one which is substituted by a 2-methylprop-1-en-1-yl group at position 6, a 3-methylbut-2-en-1-yl group at position 11, and hydroxy groups at positions 3, 8, and 10. It is found in the bark of Morus species and has been reported to protect human neuronal cells derived from the human neuroblastoma SH-SY5Y cell line. It has a role as a protective agent and a plant metabolite. It is an organic heterotetracyclic compound, a polyphenol, a chromenochromene, an extended flavonoid and a cyclic ketone.


The molecule <smiles>C[C@](CC1=CC(=C(C=C1)O)OC)(C(=O)O)N</smiles> is an L-tyrosine derivative in which the tyrosine skeleton is substituted with a methoxy group at C-3 of the phenyl ring and with a methyl group at the alpha carbon. It can also be regarded as a 3-O-methyl,alpha-methyl derivative of L-dopa. It derives from an alpha-methyl-L-dopa.


The molecule <smiles>C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5CCC(=O)[O-])C)C(=C4C)CCC(=O)[O-])C(=C3C)CCC(=O)[O-])=C(C2C)CCC(=O)[O-]</smiles> <smiles>C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5CCC(=O)[O-])C)C(=C4C)CCC(=O)[O-])C(=C3C)CCC(=O)[O-])=C(C2C)CCC(=O)[O-]</smiles> is A cyclic tetrapyrrole anion obtained by deprotonation of the four carboxy groups of coproporphyrin III; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>CCC(C)CCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> <smiles>CCC(C)CCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is hexadecasphingosine substituted at position 14 by a methyl group.  It is also related to or classified as sphingoid  . It is also related to or classified as aminodiol .


The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)N</smiles> is a six amino acid oligopeptide fragment of the human milk protein, beta-casein. It has a role as a human metabolite. It is a conjugate acid of a beta-casomorphin-6 (human)(1-).


The molecule <smiles>C=1(C(=CN=C(N1)N)CC=2C=3C=C[C@](OC3C(=C(C2)OC)OC)(C4CC4)[H])N</smiles> <smiles>C=1(C(=CN=C(N1)N)CC=2C=3C=C[C@](OC3C(=C(C2)OC)OC)(C4CC4)[H])N</smiles> is A 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine in which the chiral centre has R configuration. It has the role of antibacterial drug . It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor . It is also related to or classified as 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine  .


The molecule <smiles>NCCCC(N)C(O)=O</smiles> <smiles>NCCCC(N)C(O)=O</smiles> is an alpha-amino acid that is pentanoic acid bearing two amino substituents at positions 2 and 5. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of Daphnia magna metabolite . It has the role of algal metabolite . It is a conjugate acid of ornithinate . It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>CC(=O)NCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O</smiles> is a dipeptide that is the N-acetyl derivative of carnosine. It has a role as a metabolite. It derives from a carnosine.


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](C[NH3+])O)O)O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid.


The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]4O)CO)O)O[C@@H]([C@@H]3O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]4O)CO)O)O[C@@H]([C@@H]3O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> is [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>CCCC1=C(C(=C(O1)CCC(=O)O)C(=O)O)C</smiles> is a furoic acid that is furan-3-carboxylic acid substituted by a methyl group at position 4, a propyl group at position 5 and a 2-carboxyethyl group at position 2. It is a potent uremic toxin that has been found to accumulate in human serum of patients with chronic kidney diseases. It has a role as a uremic toxin and a human metabolite. It is a furoic acid and a dicarboxylic acid. It is a conjugate acid of a 3-carboxy-4-methyl-5-propyl-2-furanpropanoate.


The molecule <smiles>C(=O)(C1=CC(=C(C=C1)O)O)[O-]</smiles> <smiles>C(=O)(C1=CC(=C(C=C1)O)O)[O-]</smiles> is A dihydroxybenzoate having the two hydroxy groups located at the 3- and 4-positions. Its functional parent is benzoate . It is also related to or classified as dihydroxybenzoate  .


The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)[NH3+])O)O)OP(=O)([O-])[O-]</smiles> is conjugate base of 5-phospho-D-ribosylamine having an anionic phosphate and a cationic amino group; major species at pH 7.3. It is a conjugate base of a 5-phospho-D-ribosylamine.


The molecule <smiles>C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C)O</smiles> is a sesquiterpene lactone obtained by formal hydrogenation across the 11,13-double bond of lactucin. Found in chicory It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a secondary alcohol, a sesquiterpene lactone and a primary alcohol. It derives from a lactucin.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino pentasaccharide comprising of beta-D-gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-gal-(1->4)-D-glc in which the D-glc residue is substituted by an alpha-L-Fuc group at position 3. It is found in human milk. It has the role of human metabolite . It is also related to or classified as amino pentasaccharide .


The molecule <smiles>C=1(N2[C@](SCC1COC(N)=O)([C@@](C2=O)(NC(/C(=C\CC)/C=3N=C(SC3)N)=O)[H])[H])C(=O)O</smiles> <smiles>C=1(N2[C@](SCC1COC(N)=O)([C@@](C2=O)(NC(/C(=C\CC)/C=3N=C(SC3)N)=O)[H])[H])C(=O)O</smiles> is A cephalosporin compound having (carbamoyloxy)methyl and N-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino side-groups. It is used (generally as the corresponnding pivaloyloxymethyl ester prodrug) as an oral antibacterial. It has the role of antibacterial drug . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as cephalosporin  . It is also related to or classified as carboxylic acid  .  It is also related to or classified as enamide  . It is also related to or classified as carbamate ester , 1,3-thiazoles .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO</smiles> is an amino disaccharide consisting of a 2-acetamido-2-deoxy-alpha-D-galactopyranose residue and a D-galactopyranose residue joined in sequence by a (1->4) glycosidic bond. It is also related to or classified as amino disaccharide , glycosylgalactose derivative .


The molecule <smiles>C(CCN)C[C@H](C(=O)O)N</smiles> is the D-enantiomer of the alpha-amino acid lysine. It has a role as a bacterial metabolite and a fungal metabolite. It is a lysine and a D-alpha-amino acid. It is a conjugate base of a D-lysinium(1+). It is a conjugate acid of a D-lysinate. It is an enantiomer of a L-lysine.


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


The molecule <smiles>C=1C2=C(C=C(C(ON3C4=C(N=N3)C=CC=C4)=O)C1)C=CN2</smiles> <smiles>C=1C2=C(C=C(C(ON3C4=C(N=N3)C=CC=C4)=O)C1)C=CN2</smiles> is Benzotriazol-1-yl 1H-indole-5-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl</smiles> is a substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropanamine moiety. It has a role as a phenothiazine antipsychotic drug, an antiemetic, a dopaminergic antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an anticoronaviral agent. It is a member of phenothiazines, an organochlorine compound and a tertiary amine.


The molecule <smiles>C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.O.O.Cl</smiles> is a hydrate that is the dihydrate of amiloride hydrochloride. It has a role as a diuretic and a sodium channel blocker. It contains an amiloride hydrochloride.


The molecule <smiles>COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCCc1ccccc1)CCCc1cccnc1</smiles> <smiles>COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCCc1ccccc1)CCCc1cccnc1</smiles> is fkb-001. Its functional parent is L-pipecolate ester . It is also related to or classified as organofluorine compound  .


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)CC3=CC4=C(C=C3)OCO4</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)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=C(OC)C=C(OC)C2)C(=O)/C=C/C3=C(OC)C=C(OC)C=C3)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=C(OC)C=C(OC)C2)C(=O)/C=C/C3=C(OC)C=C(OC)C=C3)CO</smiles> is 4,6,2',4'-Tetramethoxychalcone 2'-beta-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC(=O)O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a secoiridoid glycoside that is [(2R,3R,4S)-2-hydroxy-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]acetic acid in which the anometric hydroxy group has been converted to the corresponding beta-D-glucoside. It has been isolated from several plant species and exhibits antioxidant and anti-allergic properties. It has a role as a plant metabolite, an antioxidant and an anti-allergic agent. It is a methyl ester, a member of pyrans, an enoate ester, a beta-D-glucoside, a monosaccharide derivative, a dicarboxylic acid monoester and a secoiridoid glycoside.


The molecule <smiles>CNc1ncnc2[nH]cnc12</smiles> <smiles>CNc1ncnc2[nH]cnc12</smiles> is A methyladenine that is 9H-purin-6-amine substituted by a methyl group at the amino nitrogen. It has the role of human metabolite . It is also related to or classified as 6-alkylaminopurine  . It is also related to or classified as methyladenine .


The molecule <smiles>C1[C@@H]([C@H](OC1O)COP(=O)(O)O)O</smiles> is the furanose form of 2-deoxy-D-ribose 5-phosphate. It derives from a D-ribose. It is a conjugate acid of a 2-deoxy-D-ribofuranose 5-phosphate(2-).


The molecule <smiles>CC=C=C</smiles> <smiles>CC=C=C</smiles> is buta-1,2-diene. It is also related to or classified as allenes  . It is also related to or classified as butadiene  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(O)C(O)=C(C=C2)C(=O)/C=C/C3=CC(OC)=C(OC)C=C3)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(O)C(O)=C(C=C2)C(=O)/C=C/C3=CC(OC)=C(OC)C=C3)CO</smiles> is Okanin 3,4-dimethyl ehter 4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)NCC(CN2CCC2)C3=CN=CC=C3</smiles> is a member of the class of azetidines that is propylazetidine substituted by a 3-pyridyl group position 2 and a 4-toluenesulfonamido group at position 3. It is a member of azetidines, a member of pyridines and a sulfonamide.


The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O</smiles> is A C20-gibberellin, initially identified in Gibberella fujikuroi, in which the gibbane skeleton carries 1beta- and 4aalpha-methyl groups, 1alpha- and 10beta-carboxy substituents, and a methylene group at C-8 (all gibbane numberings). It is a conjugate acid of gibberellin A12(2-) . It is also related to or classified as C20-gibberellin , dicarboxylic acid .


The molecule <smiles>CNCC1=CNC2=CC=CC=C21</smiles> is an aminoalkylindole that is indole carrying a methylaminomethyl substituent at postion 3. It has a role as a plant metabolite. It is an aminoalkylindole, a secondary amino compound and an indole alkaloid.


The molecule <smiles>C[S@](=O)CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>C[S@](=O)CC[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of L-methionine (S)-S-oxide. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O)C</smiles> <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O)C</smiles> is A deoxytalose that is beta-L-talopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen. It is also related to or classified as deoxytalose .


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)CC3=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)CC3=CC=CC=C3</smiles> is 4-(dimethylamino)-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)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=C1C[C@@]23C[C@H]1CC[C@]3([C@@]4(C[C@@H](C[C@@]([C@]4([C@@H]2C(=O)O)[H])(C)C(O)=O)O)C)[H]</smiles> <smiles>C=C1C[C@@]23C[C@H]1CC[C@]3([C@@]4(C[C@@H](C[C@@]([C@]4([C@@H]2C(=O)O)[H])(C)C(O)=O)O)C)[H]</smiles> is A C20-gibberellin that is gibberellin A12 carrying an additional hydroxy substituent at the 3beta-position. It has the role of plant metabolite . Its functional parent is gibberellin A12 .  It is also related to or classified as secondary alcohol  . It is also related to or classified as C20-gibberellin , dicarboxylic acid , olefinic compound .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate base of a N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.


The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3O)C4=CC(O)=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3O)C4=CC(O)=C(O)C=C4)CO</smiles> is Gossypetin 3-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H](O[C@@H]1OCC(CCNC2=C3N=CN([C@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)C3=NC=N2)C)CO)O)O</smiles> <smiles>[C@H]1([C@H]([C@H](O)[C@H](O[C@@H]1OCC(CCNC2=C3N=CN([C@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)C3=NC=N2)C)CO)O)O</smiles> is an N-glycosyldihydrozeatin consisting of dihydrozeatin carrying two alpha-D-glucosyl on the oxygen and the nitrogen at position 9 in the purine ring. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as alpha-D-glucoside  . It is also related to or classified as N-glycosyldihydrozeatin .


The molecule <smiles>CC(C)C(C(C[C@@](C)([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C)O)O)O</smiles> is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration), 23 and 24. It has a role as a human metabolite and a rat metabolite. It is a hydroxycalciol, a member of D3 vitamins and a tetrol.


The molecule <smiles>CC(C)(O)[C@H](O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C</smiles> <smiles>CC(C)(O)[C@H](O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C</smiles> is A  cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5-diene substituted by hydroxy groups at positions 2, 16, 20, 24 and 25 and oxo groups at positions 1, 11 and 22. It has the role of plant metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as cucurbitacin .


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


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is Heptatriacontanoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC=CC(=C3)C4=CC=CC=N4.O.Cl</smiles> is a hydrochloride and hydrate of DRF053, an analogue (and more potent version) of roscovitine - it is 2 fold more potent against cyclin dependent kinase 5 (CDK5) and >150 times more potent against CDK1. Formula C23H27N7O.xHCl.yH2O. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a hydrochloride and a hydrate. It contains a (R)-DRF053.


The molecule <smiles>OC(=O)CCC1NC(=O)NC1=O</smiles> <smiles>OC(=O)CCC1NC(=O)NC1=O</smiles> is A imidazolidine-2,4-dione that is hydantoin substituted by a 2-carboxyethyl group at position 4. It has the role of metabolite . It has the role of mouse metabolite . Its functional parent is hydantoin . It is a conjugate acid of hydantoin-5-propionate . It is also related to or classified as imidazolidine-2,4-dione , monocarboxylic acid .


The molecule <smiles>C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N</smiles> is a triazene derivative that is triazene in which each of the terminal nitrogens is substituted by a 4-carbamimidoylphenyl group. It has a role as an antiparasitic agent and a trypanocidal drug. It is a triazene derivative and a carboxamidine. It is a conjugate base of a diminazene(2+).


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C=C\\C=C(\\CC/C=C(/CCC=C(C)C)\\C)/C)/C)/C)C</smiles> is a 4,4'-diapophytoene in which the double bond at position 15 has Z- (cis-) geometry, while those at positions 9, 13, 9' and 13' have E- (trans-) geometry.


The molecule <smiles>C1(NC(C(N1)CCC(=O)[O-])=O)=O</smiles> <smiles>C1(NC(C(N1)CCC(=O)[O-])=O)=O</smiles> is A monocarboxylic acid anion that is the conjugate base of hydantoin-5-propionic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of mouse metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C=CCSC[C@@H](C(=O)O)N</smiles> is an S-hydrocarbyl-L-cysteine that is L-cysteine in which the hydrogen attached to the sulphur is replaced by a prop-2-enyl group. It commonly occurs in garlic and has been found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a tautomer of a S-allylcysteine zwitterion.


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(C=3OC(=C(OC4OC(C(O)C(O)C4OC5OC(O)C(O)C(O)C5O)C)C(=O)C3C=C2)C6=CC=C(O)C=C6)CC=C(C)C)CO)C7OC(C(O)C(O)C7O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(C=3OC(=C(OC4OC(C(O)C(O)C4OC5OC(O)C(O)C(O)C5O)C)C(=O)C3C=C2)C6=CC=C(O)C=C6)CC=C(C)C)CO)C7OC(C(O)C(O)C7O)CO</smiles> is Hexandraside C. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9R,10S)-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-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>N=1C=2C(N(C1)[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(NCCC(CO)C)N=CN2</smiles> <smiles>N=1C=2C(N(C1)[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(NCCC(CO)C)N=CN2</smiles> is an N-glycosyldihydrozeatin in which the glycosyl fragment is an alpha-D-glucopyranosyl residue located at position 7. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as N-glycosyldihydrozeatin .


The molecule <smiles>CC(=CCC1=C2C=C(C=C(C2=C(C3=C1C[C@]([C@@H](C3=O)OC(=O)C)(C/C(=C/C(=O)C)/O)O)O)O)O)C</smiles> is a carbotricyclic compound obtained from the pathogenic fungi Aspergillus fumigatus and Neosartorya fischeri following activation of their polycyclic polyketide prenyltransferase (pcPTase)-containing silent clusters. It exhibits T-cell antiproliferative activity with an IC50 of 3 muM, suggesting a possible physiological role as an immunosuppressive agent. It has a role as an immunosuppressive agent and a fungal metabolite. It is a member of anthracenes, a tertiary alcohol, a cyclic ketone, an acetate ester, a member of phenols, a carbotricyclic compound and a polyketide. It contains a prenyl group.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)O</smiles> is a long-chain omega-6 fatty acid that is docosanoic acid having three double bonds located at positions 10, 13 and 16 (the (10Z,13Z,16Z-geoisomer). It is a docosatrienoic acid and an omega-6 fatty acid. It is a conjugate acid of a (10Z,13Z,16Z)-docosatrienoate.


The molecule <smiles>C1=CC(=CC2=C1C=C(C=C2)[C@@H](C(=O)[O-])C)O</smiles> <smiles>C1=CC(=CC2=C1C=C(C=C2)[C@@H](C(=O)[O-])C)O</smiles> is A  monocarboxylic acid anion that is the conjugate base of desmethylnaproxen, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of drug metabolite . It has the role of human urinary metabolite . It has the role of human blood serum metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)[O-]</smiles> is a 2',3'-cyclic nucleotide(1-) which is obtained from 2',3'-cyclic UMP by removal of a proton from the cyclic phosphate group. It has a role as a human metabolite. It is a conjugate base of a 2',3'-cyclic UMP.


The molecule <smiles>[H][C@@]12CC=C3[C@@]([H])(C=C(O)C(=O)C3(C)C)[C@]1(C)C(=O)C[C@]1(C)[C@]([H])([C@H](O)C[C@@]21C)[C@@](C)(O)C(=O)\C=C\C(C)(C)OC(C)=O</smiles> <smiles>[H][C@@]12CC=C3[C@@]([H])(C=C(O)C(=O)C3(C)C)[C@]1(C)C(=O)C[C@]1(C)[C@]([H])([C@H](O)C[C@@]21C)[C@@](C)(O)C(=O)\C=C\C(C)(C)OC(C)=O</smiles> is A cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1, 5 and 23. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as cucurbitacin .


The molecule <smiles>C1=CC(=CC2=C1C=C(C=C2)[C@@H](C(=O)O)C)O</smiles> <smiles>C1=CC(=CC2=C1C=C(C=C2)[C@@H](C(=O)O)C)O</smiles> is A member of the class of naphthols that is naproxen in which the 6-methoxy group has been demethylated. It has the role of drug metabolite . It has the role of environmental contaminant . It has the role of human urinary metabolite . It has the role of human blood serum metabolite . It is a conjugate acid of desmethylnaproxen(1-) . It is also related to or classified as monocarboxylic acid , naphthols .


The molecule <smiles>C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4(C3=CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C</smiles> is a 3beta-sterol that is methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol carrying an additional 4alpha-methyl substituent. It has a role as a mouse metabolite. It is a 3beta-sterol and a Delta(14) steroid. It derives from a hydride of a 5alpha-ergostane.


The molecule <smiles>CC1=C2C=C(C=CC2=C(C(=N1)C(=O)NCC(=O)O)O)OC3=CC=CC=C3</smiles> is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylic acid. It is an inhibitor of hypoxia inducible factor prolyl hydroxylase (HIF-PH). It has a role as an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor and an EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor. It is a member of isoquinolines, an aromatic ether and a N-acylglycine.


The molecule <smiles>C1[C@]2([C@]3([C@@]([C@@]4([C@](C[C@@H]([C@@H](C4)O)O)(C(C3)=O)[H])C)(CC[C@@]2([C@](C1)([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)O)C)[H])C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@]([C@@]4([C@](C[C@@H]([C@@H](C4)O)O)(C(C3)=O)[H])C)(CC[C@@]2([C@](C1)([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)O)C)[H])C)[H])[H])[H]</smiles> is A brassinosteroid that is castasterone carrying an alpha-D-glucosyl residue at position O-23. It has the role of plant metabolite . Its functional parent is castasterone . It is also related to or classified as alpha-D-glucoside  .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as brassinosteroid , 2alpha-hydroxy steroid , 22-hydroxy steroid , 6-oxo steroid , steroid saponin .


The molecule <smiles>CCN(CC)CCOC1=C(C=CC=C1C=O)CC=C</smiles> is a member of the class of benzaldehydes carrying 2-(diethylamino)ethoxy and allyl substituents at positions 2 and 3 respectively. It is a member of benzaldehydes, a tertiary amino compound, an aromatic ether and an olefinic compound.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)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)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-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>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is Hentriacontanoic acid. It is also related to or classified as very long-chain fatty acid  .